WorldWideScience

Sample records for biogeochemical reaction network

  1. Development of interactive graphic user interfaces for modeling reaction-based biogeochemical processes in batch systems with BIOGEOCHEM

    Science.gov (United States)

    Chang, C.; Li, M.; Yeh, G.

    2010-12-01

    The BIOGEOCHEM numerical model (Yeh and Fang, 2002; Fang et al., 2003) was developed with FORTRAN for simulating reaction-based geochemical and biochemical processes with mixed equilibrium and kinetic reactions in batch systems. A complete suite of reactions including aqueous complexation, adsorption/desorption, ion-exchange, redox, precipitation/dissolution, acid-base reactions, and microbial mediated reactions were embodied in this unique modeling tool. Any reaction can be treated as fast/equilibrium or slow/kinetic reaction. An equilibrium reaction is modeled with an implicit finite rate governed by a mass action equilibrium equation or by a user-specified algebraic equation. A kinetic reaction is modeled with an explicit finite rate with an elementary rate, microbial mediated enzymatic kinetics, or a user-specified rate equation. None of the existing models has encompassed this wide array of scopes. To ease the input/output learning curve using the unique feature of BIOGEOCHEM, an interactive graphic user interface was developed with the Microsoft Visual Studio and .Net tools. Several user-friendly features, such as pop-up help windows, typo warning messages, and on-screen input hints, were implemented, which are robust. All input data can be real-time viewed and automated to conform with the input file format of BIOGEOCHEM. A post-processor for graphic visualizations of simulated results was also embedded for immediate demonstrations. By following data input windows step by step, errorless BIOGEOCHEM input files can be created even if users have little prior experiences in FORTRAN. With this user-friendly interface, the time effort to conduct simulations with BIOGEOCHEM can be greatly reduced.

  2. Scaling Hydrologic Exchange Flows and Biogeochemical Reactions from Bedforms to Basins

    Science.gov (United States)

    Harvey, J. W.; Gomez-Velez, J. D.

    2015-12-01

    River water moves in and out of the main channel along pathways that are perpendicular to the channel's main axis that flow across or beneath the ground surface. These hydrologic exchange flows (HEFs) are difficult to measure, yet no less important than a river's downstream flow, or exchanges with the atmosphere and deeper groundwater (Harvey and Gooseff, 2015, WRR). There are very few comprehensive investigations of exchange fluxes to understand patterns with river size and relative importance of specific types of exchanges. We used the physically based model NEXSS to simulate multiple scales of hyporheic flow and their cumulative effects on solute reaction in large basins (on the order of Chesapeake Bay basin or larger). Our goal was to explain where and when particular types of hyporheic flow are important in enhancing key biogeochemical reactions, such as organic carbon respiration and denitrification. Results demonstrate that hyporheic flux (expressed per unit area of streambed) varies surprisingly little across the continuum of first-order streams to eighth-order rivers, and vertical exchange beneath small bedforms dominates in comparison with lateral flow beneath gravel bars and meanders. Also, the river's entire volume is exchanged many times with hyporheic flow within a basin, and the turnover length (after one entire river volume is exchanged) is strongly influenced by hydrogeomorphic differences between physiographic regions as well as by river size. The cumulative effects on biogeochemical reactions were assessed using a the reaction significance factor, RSF, which computes the cumulative potential for hyporheic reactions using a dimensionless index that balances reaction progress in a single hyporheic flow path against overall processing efficiency of river turnover through hyporheic flow paths of that type. Reaction significance appears to be strongly dominated by hydrologic factors rather than biogeochemical factors, and seems to be dominated by

  3. Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates

    Science.gov (United States)

    Yan, Zhifeng; Liu, Chongxuan; Liu, Yuanyuan; Bailey, Vanessa L.

    2017-11-01

    Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

  4. Aqueous Complexation Reactions Governing the Rate and Extent of Biogeochemical U(VI) Reduction

    International Nuclear Information System (INIS)

    Scott C. Brooks; Wenming Dong; Sue Carroll; James K. Fredrickson; Kenneth M. Kemner; Shelly D. Kelly

    2006-01-01

    The proposed research will elucidate the principal biogeochemical reactions that govern the concentration, chemical speciation, and reactivity of the redox-sensitive contaminant uranium. The results will provide an improved understanding and predictive capability of the mechanisms that govern the biogeochemical reduction of uranium in subsurface environments. In addition, the work plan is designed to: (1) Generate fundamental scientific understanding on the relationship between U(VI) chemical speciation and its susceptibility to biogeochemical reduction reactions. (2) Elucidate the controls on the rate and extent of contaminant reactivity. (3) Provide new insights into the aqueous and solid speciation of U(VI)/U(IV) under representative groundwater conditions

  5. Cumulative Significance of Hyporheic Exchange and Biogeochemical Processing in River Networks

    Science.gov (United States)

    Harvey, J. W.; Gomez-Velez, J. D.

    2014-12-01

    Biogeochemical reactions in rivers that decrease excessive loads of nutrients, metals, organic compounds, etc. are enhanced by hydrologic interactions with microbially and geochemically active sediments of the hyporheic zone. The significance of reactions in individual hyporheic flow paths has been shown to be controlled by the contact time between river water and sediment and the intrinsic reaction rate in the sediment. However, little is known about how the cumulative effects of hyporheic processing in large river basins. We used the river network model NEXSS (Gomez-Velez and Harvey, submitted) to simulate hyporheic exchange through synthetic river networks based on the best available models of network topology, hydraulic geometry and scaling of geomorphic features, grain size, hydraulic conductivity, and intrinsic reaction rates of nutrients and metals in river sediment. The dimensionless reaction significance factor, RSF (Harvey et al., 2013) was used to quantify the cumulative removal fraction of a reactive solute by hyporheic processing. SF scales reaction progress in a single pass through the hyporheic zone with the proportion of stream discharge passing through the hyporheic zone for a specified distance. Reaction progress is optimal where the intrinsic reaction timescale in sediment matches the residence time of hyporheic flow and is less efficient in longer residence time hyporheic flow as a result of the decreasing proportion of river flow that is processed by longer residence time hyporheic flow paths. In contrast, higher fluxes through short residence time hyporheic flow paths may be inefficient because of the repeated surface-subsurface exchanges required to complete the reaction. Using NEXSS we found that reaction efficiency may be high in both small streams and large rivers, although for different reasons. In small streams reaction progress generally is dominated by faster pathways of vertical exchange beneath submerged bedforms. Slower exchange

  6. Aqueous complexation reactions governing the rate and extent of biogeochemical U(VI) reduction

    International Nuclear Information System (INIS)

    Kemner, K.M.; Kelly, S.D.; Brooks, Scott C.; Dong, Wenming; Carroll, Sue; Fredrickson, James K.

    2006-01-01

    The proposed research will elucidate the principal biogeochemical reactions that govern the concentration, chemical speciation, and reactivity of the redox-sensitive contaminant uranium. The results will provide an improved understanding and predictive capability of the mechanisms that govern the biogeochemical reduction of uranium in subsurface environments

  7. Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates: BIOFILM DISTRIBUTION AND RATE SCALING

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Zhifeng [Institute of Surface-Earth System Science, Tianjin University, Tianjin China; Pacific Northwest National Laboratory, Richland WA USA; Liu, Chongxuan [Pacific Northwest National Laboratory, Richland WA USA; School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen China; Liu, Yuanyuan [Pacific Northwest National Laboratory, Richland WA USA; School of Earth Science and Engineering, Nanjing University, Nanjing China; Bailey, Vanessa L. [Pacific Northwest National Laboratory, Richland WA USA

    2017-11-01

    Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models, and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

  8. Biogeochemical Reactions Under Simulated Europa Ocean Conditions

    Science.gov (United States)

    Amashukeli, X.; Connon, S. A.; Gleeson, D. F.; Kowalczyk, R. S.; Pappalardo, R. T.

    2007-12-01

    Galileo data have demonstrated the probable presence of a liquid water ocean on Europa, and existence of salts and carbon dioxide in the satellite's surface ice (e.g., Carr et al., 1998; McCord et al., 1999, Pappalardo et al., 1999; Kivelson et al., 2000). Subsequently, the discovery of chemical signatures of extinct or extant life in Europa's ocean and on its surface became a distinct possibility. Moreover, understanding of Europa's potential habitability is now one of the major goals of the Europa Orbiter Flagship mission. It is likely, that in the early stages of Europa's ocean formation, moderately alkaline oceanic sulfate-carbonate species and a magnetite-silicate mantel could have participated in low-temperature biogeochemical sulfur, iron and carbon cycles facilitated by primitive organisms (Zolotov and Shock, 2004). If periodic supplies of fresh rock and sulfate-carbonate ions are available in Europa's ocean, then an exciting prospect exists that life may be present in Europa's ocean today. In our laboratory, we began the study of the plausible biogeochemical reactions under conditions appropriate to Europa's ocean using barophilic psychrophilic organisms that thrive under anaerobic conditions. In the near absence of abiotic synthetic pathways due to low Europa's temperatures, the biotic synthesis may present a viable opportunity for the formation of the organic and inorganic compounds under these extreme conditions. This work is independent of assumptions regarding hydrothermal vents at Europa's ocean floor or surface-derived oxidant sources. For our studies, we have fabricated a high-pressure (5,000 psi) reaction vessel that simulates aqueous conditions on Europa. We were also successful at reviving barophilic psychrophilic strains of Shewanella bacterium, which serve as test organisms in this investigation. Currently, facultative barophilic psychrophilic stains of Shewanella are grown in the presence of ferric food source; the strains exhibiting iron

  9. Functional Enzyme-Based Approach for Linking Microbial Community Functions with Biogeochemical Process Kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Li, Minjing [School; Qian, Wei-jun [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Gao, Yuqian [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Shi, Liang [School; Liu, Chongxuan [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; School

    2017-09-28

    The kinetics of biogeochemical processes in natural and engineered environmental systems are typically described using Monod-type or modified Monod-type models. These models rely on biomass as surrogates for functional enzymes in microbial community that catalyze biogeochemical reactions. A major challenge to apply such models is the difficulty to quantitatively measure functional biomass for constraining and validating the models. On the other hand, omics-based approaches have been increasingly used to characterize microbial community structure, functions, and metabolites. Here we proposed an enzyme-based model that can incorporate omics-data to link microbial community functions with biogeochemical process kinetics. The model treats enzymes as time-variable catalysts for biogeochemical reactions and applies biogeochemical reaction network to incorporate intermediate metabolites. The sequences of genes and proteins from metagenomes, as well as those from the UniProt database, were used for targeted enzyme quantification and to provide insights into the dynamic linkage among functional genes, enzymes, and metabolites that are necessary to be incorporated in the model. The application of the model was demonstrated using denitrification as an example by comparing model-simulated with measured functional enzymes, genes, denitrification substrates and intermediates

  10. HYDROBIOGEOCHEM: A coupled model of HYDROlogic transport and mixed BIOGEOCHEMical kinetic/equilibrium reactions in saturated-unsaturated media

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, G.T.; Salvage, K.M. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering; Gwo, J.P. [Oak Ridge National Lab., TN (United States); Zachara, J.M.; Szecsody, J.E. [Pacific Northwest National Lab., Richland, WA (United States)

    1998-07-01

    The computer program HYDROBIOGEOCHEM is a coupled model of HYDROlogic transport and BIOGEOCHEMical kinetic and/or equilibrium reactions in saturated/unsaturated media. HYDROBIOGEOCHEM iteratively solves the two-dimensional transport equations and the ordinary differential and algebraic equations of mixed biogeochemical reactions. The transport equations are solved for all aqueous chemical components and kinetically controlled aqueous species. HYDROBIOGEOCHEM is designed for generic application to reactive transport problems affected by both microbiological and geochemical reactions in subsurface media. Input to the program includes the geometry of the system, the spatial distribution of finite elements and nodes, the properties of the media, the potential chemical and microbial reactions, and the initial and boundary conditions. Output includes the spatial distribution of chemical and microbial concentrations as a function of time and space, and the chemical speciation at user-specified nodes.

  11. Application of a hybrid multiscale approach to simulate hydrologic and biogeochemical processes in the river-groundwater interaction zone.

    Energy Technology Data Exchange (ETDEWEB)

    Hammond, Glenn Edward; Yang, Xiaofan; Song, Xuehang; Song, Hyun-Seob; Hou, Zhangshuan; Chen, Xingyuan; Liu, Yuanyuan; Scheibe, Tim

    2017-03-01

    The groundwater-surface water interaction zone (GSIZ) plays an important role in riverine and watershed ecosystems as the exchange of waters of variable composition and temperature (hydrologic exchange flows) stimulate microbial activity and associated biogeochemical reactions. Variable temporal and spatial scales of hydrologic exchange flows, heterogeneity of the subsurface environment, and complexity of biogeochemical reaction networks in the GSIZ present challenges to incorporation of fundamental process representations and model parameterization across a range of spatial scales (e.g. from pore-scale to field scale). This paper presents a novel hybrid multiscale simulation approach that couples hydrologic-biogeochemical (HBGC) processes between two distinct length scales of interest.

  12. A Thermodynamically-consistent FBA-based Approach to Biogeochemical Reaction Modeling

    Science.gov (United States)

    Shapiro, B.; Jin, Q.

    2015-12-01

    Microbial rates are critical to understanding biogeochemical processes in natural environments. Recently, flux balance analysis (FBA) has been applied to predict microbial rates in aquifers and other settings. FBA is a genome-scale constraint-based modeling approach that computes metabolic rates and other phenotypes of microorganisms. This approach requires a prior knowledge of substrate uptake rates, which is not available for most natural microbes. Here we propose to constrain substrate uptake rates on the basis of microbial kinetics. Specifically, we calculate rates of respiration (and fermentation) using a revised Monod equation; this equation accounts for both the kinetics and thermodynamics of microbial catabolism. Substrate uptake rates are then computed from the rates of respiration, and applied to FBA to predict rates of microbial growth. We implemented this method by linking two software tools, PHREEQC and COBRA Toolbox. We applied this method to acetotrophic methanogenesis by Methanosarcina barkeri, and compared the simulation results to previous laboratory observations. The new method constrains acetate uptake by accounting for the kinetics and thermodynamics of methanogenesis, and predicted well the observations of previous experiments. In comparison, traditional methods of dynamic-FBA constrain acetate uptake on the basis of enzyme kinetics, and failed to reproduce the experimental results. These results show that microbial rate laws may provide a better constraint than enzyme kinetics for applying FBA to biogeochemical reaction modeling.

  13. Aquifer/aquitard interfaces: mixing zones that enhance biogeochemical reactions

    Science.gov (United States)

    McMahon, P. B.

    2001-01-01

    Several important biogeochemical reactions are known to occur near the interface between aquifer and aquitard sediments. These reactions include O2 reduction; denitrification; and Fe3+, SO42-, and CO2 (methanogenesis) reduction. In some settings, these reactions occur on the aquitard side of the interface as electron acceptors move from the aquifer into the electron-donor-enriched aquitard. In other settings, these reactions occur on the aquifer side of the interface as electron donors move from the aquitard into the electron-acceptor-enriched, or microorganism-enriched, aquifer. Thus, the aquifer/aquitard interface represents a mixing zone capable of supporting greater microbial activity than either hydrogeologic unit alone. The extent to which biogeochemical reactions proceed in the mixing zone and the width of the mixing zone depend on several factors, including the abundance and solubility of electron acceptors and donors on either side of the interface and the rate at which electron acceptors and donors react and move across the interface. Biogeochemical reactions near the aquifer/aquitard interface can have a substantial influence on the chemistry of water in aquifers and on the chemistry of sediments near the interface. Résumé. Il se produit au voisinage de l'interface entre les aquifères et les imperméables plusieurs réactions biogéochimiques importantes. Il s'agit des réactions de réduction de l'oxygène, de la dénitrification et de la réduction de Fe3+, SO42- et CO2 (méthanogenèse). Dans certaines situations, ces réactions se produisent du côté imperméable de l'interface, avec des accepteurs d'électrons qui vont de l'aquifère vers l'imperméable riche en donneurs d'électrons. Dans d'autres situations, ces réactions se produisent du côté aquifère de l'interface, avec des donneurs d'électrons qui se déplacent de l'imperméable vers l'aquifère riche en accepteurs d'électrons ou en microorganismes. Ainsi, l'interface aquif

  14. Building a mechanistic biogeochemical reaction network for upscaling : Characterization of mass transport limitation between regions of hydrolysis and methanogenesis

    NARCIS (Netherlands)

    Van Turnhout, A.G.; Kleerebezem, R.; Heimovaara, T.J.

    2015-01-01

    In this study, we aim to validate the reaction network with an idealized experiment. We want to show that 1) rate controlling parameters are identifiable from the measured data by inverse modeling, and 2) that this network is able to predict the measured emissions in the experiment given the initial

  15. Thermodynamics of random reaction networks.

    Science.gov (United States)

    Fischer, Jakob; Kleidon, Axel; Dittrich, Peter

    2015-01-01

    Reaction networks are useful for analyzing reaction systems occurring in chemistry, systems biology, or Earth system science. Despite the importance of thermodynamic disequilibrium for many of those systems, the general thermodynamic properties of reaction networks are poorly understood. To circumvent the problem of sparse thermodynamic data, we generate artificial reaction networks and investigate their non-equilibrium steady state for various boundary fluxes. We generate linear and nonlinear networks using four different complex network models (Erdős-Rényi, Barabási-Albert, Watts-Strogatz, Pan-Sinha) and compare their topological properties with real reaction networks. For similar boundary conditions the steady state flow through the linear networks is about one order of magnitude higher than the flow through comparable nonlinear networks. In all networks, the flow decreases with the distance between the inflow and outflow boundary species, with Watts-Strogatz networks showing a significantly smaller slope compared to the three other network types. The distribution of entropy production of the individual reactions inside the network follows a power law in the intermediate region with an exponent of circa -1.5 for linear and -1.66 for nonlinear networks. An elevated entropy production rate is found in reactions associated with weakly connected species. This effect is stronger in nonlinear networks than in the linear ones. Increasing the flow through the nonlinear networks also increases the number of cycles and leads to a narrower distribution of chemical potentials. We conclude that the relation between distribution of dissipation, network topology and strength of disequilibrium is nontrivial and can be studied systematically by artificial reaction networks.

  16. Thermodynamics of random reaction networks.

    Directory of Open Access Journals (Sweden)

    Jakob Fischer

    Full Text Available Reaction networks are useful for analyzing reaction systems occurring in chemistry, systems biology, or Earth system science. Despite the importance of thermodynamic disequilibrium for many of those systems, the general thermodynamic properties of reaction networks are poorly understood. To circumvent the problem of sparse thermodynamic data, we generate artificial reaction networks and investigate their non-equilibrium steady state for various boundary fluxes. We generate linear and nonlinear networks using four different complex network models (Erdős-Rényi, Barabási-Albert, Watts-Strogatz, Pan-Sinha and compare their topological properties with real reaction networks. For similar boundary conditions the steady state flow through the linear networks is about one order of magnitude higher than the flow through comparable nonlinear networks. In all networks, the flow decreases with the distance between the inflow and outflow boundary species, with Watts-Strogatz networks showing a significantly smaller slope compared to the three other network types. The distribution of entropy production of the individual reactions inside the network follows a power law in the intermediate region with an exponent of circa -1.5 for linear and -1.66 for nonlinear networks. An elevated entropy production rate is found in reactions associated with weakly connected species. This effect is stronger in nonlinear networks than in the linear ones. Increasing the flow through the nonlinear networks also increases the number of cycles and leads to a narrower distribution of chemical potentials. We conclude that the relation between distribution of dissipation, network topology and strength of disequilibrium is nontrivial and can be studied systematically by artificial reaction networks.

  17. Spatial distributions of biogeochemical reactions in freshwater-saltwater mixing zones of sandy beach aquifers

    Science.gov (United States)

    Kim, K. H.; Michael, H. A.; Ullman, W. J.; Cai, W. J.

    2017-12-01

    Beach aquifers host biogeochemically dynamic mixing zones between fresh and saline groundwaters of contrasting origins, histories, and compositions. Seawater, driven up the beachface by waves and tides, infiltrates into the sand and meets the seaward-discharging fresh groundwater, creating and maintaining a highly reactive intertidal circulation cell well-defined by salinity. Seawater supplies oxygen and reactive carbon to the circulation cell, supporting biogeochemical reactions within the cell that transform and attenuate dissolved nutrient fluxes from terrestrial sources. We investigated the spatial distribution of chemical reaction zones within the intertidal circulation cell at Cape Shores, Lewes, Delaware. Porewater samples were collected from multi-level wells along a beach-perpendicular transect. Samples were analyzed for particulate carbon and reactive solutes, and incubated to obtain rates of oxic respiration and denitrification. High rates of oxic respiration were observed higher on the beach, in the landward freshwater-saline water mixing zone, where dissolved oxygen availability was high. Denitrification was dominant in lower areas of the beach, below the intertidal discharge point. High respiration rates did not correlate with particulate carbon concentrations entrained within porewater, suggesting that dissolved organic carbon or immobile particulate carbon trapped within the sediment can contribute to and alter bulk reactivity. A better understanding of the sources and sinks of carbon within the beach will improve our ability to predict nutrient fluxes to estuaries and oceans, aiding the management of coastal environments and ecosystems.

  18. Modeling of fluctuating reaction networks

    International Nuclear Information System (INIS)

    Lipshtat, A.; Biham, O.

    2004-01-01

    Full Text:Various dynamical systems are organized as reaction networks, where the population size of one component affects the populations of all its neighbors. Such networks can be found in interstellar surface chemistry, cell biology, thin film growth and other systems. I cases where the populations of reactive species are large, the network can be modeled by rate equations which provide all reaction rates within mean field approximation. However, in small systems that are partitioned into sub-micron size, these populations strongly fluctuate. Under these conditions rate equations fail and the master equation is needed for modeling these reactions. However, the number of equations in the master equation grows exponentially with the number of reactive species, severely limiting its feasibility for complex networks. Here we present a method which dramatically reduces the number of equations, thus enabling the incorporation of the master equation in complex reaction networks. The method is examplified in the context of reaction network on dust grains. Its applicability for genetic networks will be discussed. 1. Efficient simulations of gas-grain chemistry in interstellar clouds. Azi Lipshtat and Ofer Biham, Phys. Rev. Lett. 93 (2004), 170601. 2. Modeling of negative autoregulated genetic networks in single cells. Azi Lipshtat, Hagai B. Perets, Nathalie Q. Balaban and Ofer Biham, Gene: evolutionary genomics (2004), In press

  19. A network dynamics approach to chemical reaction networks

    Science.gov (United States)

    van der Schaft, A. J.; Rao, S.; Jayawardhana, B.

    2016-04-01

    A treatment of a chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption, the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a very simple derivation of a number of key results in the chemical reaction network theory, and which directly relates to the thermodynamics and port-Hamiltonian formulation of the system. Central in this formulation is the definition of a balanced Laplacian matrix on the graph of chemical complexes together with a resulting fundamental inequality. This immediately leads to the characterisation of the set of equilibria and their stability. Furthermore, the assumption of complex balancedness is revisited from the point of view of Kirchhoff's matrix tree theorem. Both the form of the dynamics and the deduced behaviour are very similar to consensus dynamics, and provide additional perspectives to the latter. Finally, using the classical idea of extending the graph of chemical complexes by a 'zero' complex, a complete steady-state stability analysis of mass action kinetics reaction networks with constant inflows and mass action kinetics outflows is given, and a unified framework is provided for structure-preserving model reduction of this important class of open reaction networks.

  20. A network dynamics approach to chemical reaction networks

    NARCIS (Netherlands)

    van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

    2016-01-01

    A treatment of chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a

  1. Biogeochemical reactive-diffusive transport of heavy metals in Lake Coeur d'Alene sediments

    International Nuclear Information System (INIS)

    Sevinc Sengoer, S.; Spycher, Nicolas F.; Ginn, Timothy R.; Sani, Rajesh K.; Peyton, Brent

    2007-01-01

    Decades of runoff from precious-metal mining operations in the Lake Coeur d'Alene Basin, Idaho, have left the sediments in this lake heavily enriched with toxic metals, most notably Zn, Pb and Cu, together with As. The bioavailability, fate and transport of these metals in the sediments are governed by complex biogeochemical processes. In particular, indigenous microbes are capable of catalyzing reactions that detoxify their environments, and thus constitute an important driving component in the biogeochemical cycling of these metals. Here, the development of a quantitative model to evaluate the transport and fate of Zn, Pb and Cu in Lake Coeur d'Alene sediments is reported. The current focus is on the investigation and understanding of local-scale processes, rather than the larger-scale dynamics of sedimentation and diagenesis, with particular emphasis on metal transport through reductive dissolution of Fe hydroxides. The model includes 1-D inorganic diffusive transport coupled to a biotic reaction network including consortium biodegradation kinetics with multiple terminal electron acceptors and syntrophic consortium biotransformation dynamics of redox front. The model captures the mobilization of metals initially sorbed onto hydrous ferric oxides, through bacterial reduction of Fe(III) near the top of the sediment column, coupled with the precipitation of metal sulfides at depth due to biogenic sulfide production. Key chemical reactions involve the dissolution of ferrihydrite and precipitation of siderite and Fe sulfide. The relative rates of these reactions play an important role in the evolution of the sediment pore-water chemistry, notably pH, and directly depend on the relative activity of Fe and SO 4 reducers. The model captures fairly well the observed trends of increased alkalinity, sulfide, Fe and heavy metal concentrations below the sediment-water interface, together with decreasing terminal electron acceptor concentrations with depth, including the

  2. Conservation Laws in Biochemical Reaction Networks

    DEFF Research Database (Denmark)

    Mahdi, Adam; Ferragut, Antoni; Valls, Claudia

    2017-01-01

    We study the existence of linear and nonlinear conservation laws in biochemical reaction networks with mass-action kinetics. It is straightforward to compute the linear conservation laws as they are related to the left null-space of the stoichiometry matrix. The nonlinear conservation laws...... are difficult to identify and have rarely been considered in the context of mass-action reaction networks. Here, using the Darboux theory of integrability, we provide necessary structural (i.e., parameterindependent) conditions on a reaction network to guarantee the existence of nonlinear conservation laws...

  3. Dynamic modeling of nitrogen losses in river networks unravels the coupled effects of hydrological and biogeochemical processes

    Science.gov (United States)

    Alexander, Richard B.; Böhlke, John Karl; Boyer, Elizabeth W.; David, Mark B.; Harvey, Judson W.; Mulholland, Patrick J.; Seitzinger, Sybil P.; Tobias, Craig R.; Tonitto, Christina; Wollheim, Wilfred M.

    2009-01-01

    The importance of lotic systems as sinks for nitrogen inputs is well recognized. A fraction of nitrogen in streamflow is removed to the atmosphere via denitrification with the remainder exported in streamflow as nitrogen loads. At the watershed scale, there is a keen interest in understanding the factors that control the fate of nitrogen throughout the stream channel network, with particular attention to the processes that deliver large nitrogen loads to sensitive coastal ecosystems. We use a dynamic stream transport model to assess biogeochemical (nitrate loadings, concentration, temperature) and hydrological (discharge, depth, velocity) effects on reach-scale denitrification and nitrate removal in the river networks of two watersheds having widely differing levels of nitrate enrichment but nearly identical discharges. Stream denitrification is estimated by regression as a nonlinear function of nitrate concentration, streamflow, and temperature, using more than 300 published measurements from a variety of US streams. These relations are used in the stream transport model to characterize nitrate dynamics related to denitrification at a monthly time scale in the stream reaches of the two watersheds. Results indicate that the nitrate removal efficiency of streams, as measured by the percentage of the stream nitrate flux removed via denitrification per unit length of channel, is appreciably reduced during months with high discharge and nitrate flux and increases during months of low-discharge and flux. Biogeochemical factors, including land use, nitrate inputs, and stream concentrations, are a major control on reach-scale denitrification, evidenced by the disproportionately lower nitrate removal efficiency in streams of the highly nitrate-enriched watershed as compared with that in similarly sized streams in the less nitrate-enriched watershed. Sensitivity analyses reveal that these important biogeochemical factors and physical hydrological factors contribute nearly

  4. Markovian dynamics on complex reaction networks

    Energy Technology Data Exchange (ETDEWEB)

    Goutsias, J., E-mail: goutsias@jhu.edu; Jenkinson, G., E-mail: jenkinson@jhu.edu

    2013-08-10

    Complex networks, comprised of individual elements that interact with each other through reaction channels, are ubiquitous across many scientific and engineering disciplines. Examples include biochemical, pharmacokinetic, epidemiological, ecological, social, neural, and multi-agent networks. A common approach to modeling such networks is by a master equation that governs the dynamic evolution of the joint probability mass function of the underlying population process and naturally leads to Markovian dynamics for such process. Due however to the nonlinear nature of most reactions and the large size of the underlying state-spaces, computation and analysis of the resulting stochastic population dynamics is a difficult task. This review article provides a coherent and comprehensive coverage of recently developed approaches and methods to tackle this problem. After reviewing a general framework for modeling Markovian reaction networks and giving specific examples, the authors present numerical and computational techniques capable of evaluating or approximating the solution of the master equation, discuss a recently developed approach for studying the stationary behavior of Markovian reaction networks using a potential energy landscape perspective, and provide an introduction to the emerging theory of thermodynamic analysis of such networks. Three representative problems of opinion formation, transcription regulation, and neural network dynamics are used as illustrative examples.

  5. Markovian dynamics on complex reaction networks

    International Nuclear Information System (INIS)

    Goutsias, J.; Jenkinson, G.

    2013-01-01

    Complex networks, comprised of individual elements that interact with each other through reaction channels, are ubiquitous across many scientific and engineering disciplines. Examples include biochemical, pharmacokinetic, epidemiological, ecological, social, neural, and multi-agent networks. A common approach to modeling such networks is by a master equation that governs the dynamic evolution of the joint probability mass function of the underlying population process and naturally leads to Markovian dynamics for such process. Due however to the nonlinear nature of most reactions and the large size of the underlying state-spaces, computation and analysis of the resulting stochastic population dynamics is a difficult task. This review article provides a coherent and comprehensive coverage of recently developed approaches and methods to tackle this problem. After reviewing a general framework for modeling Markovian reaction networks and giving specific examples, the authors present numerical and computational techniques capable of evaluating or approximating the solution of the master equation, discuss a recently developed approach for studying the stationary behavior of Markovian reaction networks using a potential energy landscape perspective, and provide an introduction to the emerging theory of thermodynamic analysis of such networks. Three representative problems of opinion formation, transcription regulation, and neural network dynamics are used as illustrative examples

  6. A Networks Approach to Modeling Enzymatic Reactions.

    Science.gov (United States)

    Imhof, P

    2016-01-01

    Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.

  7. Multilayer Network Analysis of Nuclear Reactions

    Science.gov (United States)

    Zhu, Liang; Ma, Yu-Gang; Chen, Qu; Han, Ding-Ding

    2016-08-01

    The nuclear reaction network is usually studied via precise calculation of differential equation sets, and much research interest has been focused on the characteristics of nuclides, such as half-life and size limit. In this paper, however, we adopt the methods from both multilayer and reaction networks, and obtain a distinctive view by mapping all the nuclear reactions in JINA REACLIB database into a directed network with 4 layers: neutron, proton, 4He and the remainder. The layer names correspond to reaction types decided by the currency particles consumed. This combined approach reveals that, in the remainder layer, the β-stability has high correlation with node degree difference and overlapping coefficient. Moreover, when reaction rates are considered as node strength, we find that, at lower temperatures, nuclide half-life scales reciprocally with its out-strength. The connection between physical properties and topological characteristics may help to explore the boundary of the nuclide chart.

  8. Neutral theory of chemical reaction networks

    International Nuclear Information System (INIS)

    Lee, Sang Hoon; Holme, Petter; Minnhagen, Petter; Bernhardsson, Sebastian; Kim, Beom Jun

    2012-01-01

    To what extent do the characteristic features of a chemical reaction network reflect its purpose and function? In general, one argues that correlations between specific features and specific functions are key to understanding a complex structure. However, specific features may sometimes be neutral and uncorrelated with any system-specific purpose, function or causal chain. Such neutral features are caused by chance and randomness. Here we compare two classes of chemical networks: one that has been subjected to biological evolution (the chemical reaction network of metabolism in living cells) and one that has not (the atmospheric planetary chemical reaction networks). Their degree distributions are shown to share the very same neutral system-independent features. The shape of the broad distributions is to a large extent controlled by a single parameter, the network size. From this perspective, there is little difference between atmospheric and metabolic networks; they are just different sizes of the same random assembling network. In other words, the shape of the degree distribution is a neutral characteristic feature and has no functional or evolutionary implications in itself; it is not a matter of life and death. (paper)

  9. SUPECA kinetics for scaling redox reactions in networks of mixed substrates and consumers and an example application to aerobic soil respiration

    Science.gov (United States)

    Tang, Jin-Yun; Riley, William J.

    2017-09-01

    Several land biogeochemical models used for studying carbon-climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate-consumer relationships for consumer-mediated redox reactions of the form A + BE→ products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate-consumer relationships can be formulated as the computationally difficult full equilibrium chemistry problem or approximated analytically with the dual Monod (DM) or synthesizing unit (SU) kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1) substrate limitations are not considered, (2) contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3) the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation - ECA) kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures). We tested SUPECA kinetics with the equilibrium chemistry

  10. Open complex-balanced mass action chemical reaction networks

    NARCIS (Netherlands)

    Rao, Shodhan; van der Schaft, Arjan; Jayawardhana, Bayu

    We consider open chemical reaction networks, i.e. ones with inflows and outflows. We assume that all the inflows to the network are constant and all outflows obey the mass action kinetics rate law. We define a complex-balanced open reaction network as one that admits a complex-balanced steady state.

  11. Extracting reaction networks from databases-opening Pandora's box.

    Science.gov (United States)

    Fearnley, Liam G; Davis, Melissa J; Ragan, Mark A; Nielsen, Lars K

    2014-11-01

    Large quantities of information describing the mechanisms of biological pathways continue to be collected in publicly available databases. At the same time, experiments have increased in scale, and biologists increasingly use pathways defined in online databases to interpret the results of experiments and generate hypotheses. Emerging computational techniques that exploit the rich biological information captured in reaction systems require formal standardized descriptions of pathways to extract these reaction networks and avoid the alternative: time-consuming and largely manual literature-based network reconstruction. Here, we systematically evaluate the effects of commonly used knowledge representations on the seemingly simple task of extracting a reaction network describing signal transduction from a pathway database. We show that this process is in fact surprisingly difficult, and the pathway representations adopted by various knowledge bases have dramatic consequences for reaction network extraction, connectivity, capture of pathway crosstalk and in the modelling of cell-cell interactions. Researchers constructing computational models built from automatically extracted reaction networks must therefore consider the issues we outline in this review to maximize the value of existing pathway knowledge. © The Author 2013. Published by Oxford University Press.

  12. On the Complexity of Reconstructing Chemical Reaction Networks

    DEFF Research Database (Denmark)

    Fagerberg, Rolf; Flamm, Christoph; Merkle, Daniel

    2013-01-01

    The analysis of the structure of chemical reaction networks is crucial for a better understanding of chemical processes. Such networks are well described as hypergraphs. However, due to the available methods, analyses regarding network properties are typically made on standard graphs derived from...... the full hypergraph description, e.g. on the so-called species and reaction graphs. However, a reconstruction of the underlying hypergraph from these graphs is not necessarily unique. In this paper, we address the problem of reconstructing a hypergraph from its species and reaction graph and show NP...

  13. Graphical reduction of reaction networks by linear elimination of species

    DEFF Research Database (Denmark)

    Saez Cornellana, Meritxell; Wiuf, Carsten; Feliu, Elisenda

    2017-01-01

    We give a graphically based procedure to reduce a reaction network to a smaller reaction network with fewer species after linear elimination of a set of noninteracting species. We give a description of the reduced reaction network, its kinetics and conservations laws, and explore properties...

  14. Structural parameter identifiability analysis for dynamic reaction networks

    DEFF Research Database (Denmark)

    Davidescu, Florin Paul; Jørgensen, Sten Bay

    2008-01-01

    method based on Lie derivatives. The proposed systematic two phase methodology is illustrated on a mass action based model for an enzymatically catalyzed reaction pathway network where only a limited set of variables is measured. The methodology clearly pinpoints the structurally identifiable parameters...... where for a given set of measured variables it is desirable to investigate which parameters may be estimated prior to spending computational effort on the actual estimation. This contribution addresses the structural parameter identifiability problem for the typical case of reaction network models....... The proposed analysis is performed in two phases. The first phase determines the structurally identifiable reaction rates based on reaction network stoichiometry. The second phase assesses the structural parameter identifiability of the specific kinetic rate expressions using a generating series expansion...

  15. Consumer Activities and Reactions to Social Network Marketing

    OpenAIRE

    Bistra Vassileva

    2017-01-01

    The purpose of this paper is to understand consumer behavioural models with respect to their reactions to social network marketing. Theoretical background is focused on online and social network usage, motivations and behaviour. The research goal is to explore consumer reactions to the exposure of social network marketing based on the following criteria: level of brand engagement, word-of-mouth (WOM) referral behaviour, and purchase intentions. Consumers are investigated ...

  16. Modular verification of chemical reaction network encodings via serializability analysis

    Science.gov (United States)

    Lakin, Matthew R.; Stefanovic, Darko; Phillips, Andrew

    2015-01-01

    Chemical reaction networks are a powerful means of specifying the intended behaviour of synthetic biochemical systems. A high-level formal specification, expressed as a chemical reaction network, may be compiled into a lower-level encoding, which can be directly implemented in wet chemistry and may itself be expressed as a chemical reaction network. Here we present conditions under which a lower-level encoding correctly emulates the sequential dynamics of a high-level chemical reaction network. We require that encodings are transactional, such that their execution is divided by a “commit reaction” that irreversibly separates the reactant-consuming phase of the encoding from the product-generating phase. We also impose restrictions on the sharing of species between reaction encodings, based on a notion of “extra tolerance”, which defines species that may be shared between encodings without enabling unwanted reactions. Our notion of correctness is serializability of interleaved reaction encodings, and if all reaction encodings satisfy our correctness properties then we can infer that the global dynamics of the system are correct. This allows us to infer correctness of any system constructed using verified encodings. As an example, we show how this approach may be used to verify two- and four-domain DNA strand displacement encodings of chemical reaction networks, and we generalize our result to the limit where the populations of helper species are unlimited. PMID:27325906

  17. Conditions for extinction events in chemical reaction networks with discrete state spaces.

    Science.gov (United States)

    Johnston, Matthew D; Anderson, David F; Craciun, Gheorghe; Brijder, Robert

    2018-05-01

    We study chemical reaction networks with discrete state spaces and present sufficient conditions on the structure of the network that guarantee the system exhibits an extinction event. The conditions we derive involve creating a modified chemical reaction network called a domination-expanded reaction network and then checking properties of this network. Unlike previous results, our analysis allows algorithmic implementation via systems of equalities and inequalities and suggests sequences of reactions which may lead to extinction events. We apply the results to several networks including an EnvZ-OmpR signaling pathway in Escherichia coli.

  18. Characterizing multistationarity regimes in biochemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Irene Otero-Muras

    Full Text Available Switch like responses appear as common strategies in the regulation of cellular systems. Here we present a method to characterize bistable regimes in biochemical reaction networks that can be of use to both direct and reverse engineering of biological switches. In the design of a synthetic biological switch, it is important to study the capability for bistability of the underlying biochemical network structure. Chemical Reaction Network Theory (CRNT may help at this level to decide whether a given network has the capacity for multiple positive equilibria, based on their structural properties. However, in order to build a working switch, we also need to ensure that the bistability property is robust, by studying the conditions leading to the existence of two different steady states. In the reverse engineering of biological switches, knowledge collected about the bistable regimes of the underlying potential model structures can contribute at the model identification stage to a drastic reduction of the feasible region in the parameter space of search. In this work, we make use and extend previous results of the CRNT, aiming not only to discriminate whether a biochemical reaction network can exhibit multiple steady states, but also to determine the regions within the whole space of parameters capable of producing multistationarity. To that purpose we present and justify a condition on the parameters of biochemical networks for the appearance of multistationarity, and propose an efficient and reliable computational method to check its satisfaction through the parameter space.

  19. Biogeochemical reactive transport of carbon, nitrogen and iron in the hyporheic zone

    Science.gov (United States)

    Dwivedi, D.; Steefel, C. I.; Newcomer, M. E.; Arora, B.; Spycher, N.; Hammond, G. E.; Moulton, J. D.; Fox, P. M.; Nico, P. S.; Williams, K. H.; Dafflon, B.; Carroll, R. W. H.

    2017-12-01

    To understand how biogeochemical processes in the hyporheic zone influence carbon and nitrogen cycling as well as stream biogeochemistry, we developed a biotic and abiotic reaction network and integrated it into a reactive transport simulator - PFLOTRAN. Three-dimensional reactive flow and transport simulations were performed to describe the hyporheic exchange of fluxes from and within an intra-meander region encompassing two meanders of East River in the East Taylor watershed, Colorado. The objectives of this study were to quantify (1) the effect of transience on the export of carbon, nitrogen, and iron; and (2) the biogeochemical transformation of nitrogen and carbon species as a function of the residence time. The model was able to capture reasonably well the observed trends of nitrate and dissolved oxygen values that decreased as well as iron (Fe (II)) values that increased along the meander centerline away from the stream. Hyporheic flow paths create lateral redox zonation within intra-meander regions, which considerably impact nitrogen export into the stream system. Simulation results further demonstrated that low water conditions lead to higher levels of dissolved iron in groundwater, which (Fe (II)> 80%) is exported to the stream on the downstream side during high water conditions. An important conclusion from this study is that reactive transport models representing spatial and temporal heterogeneities are required to identify important factors that contribute to the redox gradients at riverine scales.

  20. Nonequilibrium thermodynamics and a fluctuation theorem for individual reaction steps in a chemical reaction network

    International Nuclear Information System (INIS)

    Pal, Krishnendu; Das, Biswajit; Banerjee, Kinshuk; Gangopadhyay, Gautam

    2015-01-01

    We have introduced an approach to nonequilibrium thermodynamics of an open chemical reaction network in terms of the propensities of the individual elementary reactions and the corresponding reverse reactions. The method is a microscopic formulation of the dissipation function in terms of the relative entropy or Kullback-Leibler distance which is based on the analogy of phase space trajectory with the path of elementary reactions in a network of chemical process. We have introduced here a fluctuation theorem valid for each opposite pair of elementary reactions which is useful in determining the contribution of each sub-reaction on the nonequilibrium thermodynamics of overall reaction. The methodology is applied to an oligomeric enzyme kinetics at a chemiostatic condition that leads the reaction to a nonequilibrium steady state for which we have estimated how each step of the reaction is energy driven or entropy driven to contribute to the overall reaction. (paper)

  1. SkyNet: Modular nuclear reaction network library

    Science.gov (United States)

    Lippuner, Jonas; Roberts, Luke F.

    2017-10-01

    The general-purpose nuclear reaction network SkyNet evolves the abundances of nuclear species under the influence of nuclear reactions. SkyNet can be used to compute the nucleosynthesis evolution in all astrophysical scenarios where nucleosynthesis occurs. Any list of isotopes can be evolved and SkyNet supports various different types of nuclear reactions. SkyNet is modular, permitting new or existing physics, such as nuclear reactions or equations of state, to be easily added or modified.

  2. Molecular codes in biological and chemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Dennis Görlich

    Full Text Available Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio- chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries, biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades, an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

  3. Estimation of parameter sensitivities for stochastic reaction networks

    KAUST Repository

    Gupta, Ankit

    2016-01-07

    Quantification of the effects of parameter uncertainty is an important and challenging problem in Systems Biology. We consider this problem in the context of stochastic models of biochemical reaction networks where the dynamics is described as a continuous-time Markov chain whose states represent the molecular counts of various species. For such models, effects of parameter uncertainty are often quantified by estimating the infinitesimal sensitivities of some observables with respect to model parameters. The aim of this talk is to present a holistic approach towards this problem of estimating parameter sensitivities for stochastic reaction networks. Our approach is based on a generic formula which allows us to construct efficient estimators for parameter sensitivity using simulations of the underlying model. We will discuss how novel simulation techniques, such as tau-leaping approximations, multi-level methods etc. can be easily integrated with our approach and how one can deal with stiff reaction networks where reactions span multiple time-scales. We will demonstrate the efficiency and applicability of our approach using many examples from the biological literature.

  4. The Microbial Engines That Drive Earth’s Biogeochemical Cycles

    Science.gov (United States)

    Falkowski, Paul G.; Fenchel, Tom; Delong, Edward F.

    2008-05-01

    Virtually all nonequilibrium electron transfers on Earth are driven by a set of nanobiological machines composed largely of multimeric protein complexes associated with a small number of prosthetic groups. These machines evolved exclusively in microbes early in our planet’s history yet, despite their antiquity, are highly conserved. Hence, although there is enormous genetic diversity in nature, there remains a relatively stable set of core genes coding for the major redox reactions essential for life and biogeochemical cycles. These genes created and coevolved with biogeochemical cycles and were passed from microbe to microbe primarily by horizontal gene transfer. A major challenge in the coming decades is to understand how these machines evolved, how they work, and the processes that control their activity on both molecular and planetary scales.

  5. Simulating temporal variations of nitrogen losses in river networks with a dynamic transport model unravels the coupled effects of hydrological and biogeochemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Mulholland, Patrick J [ORNL; Alexander, Richard [U.S. Geological Survey; Bohlke, John [U.S. Geological Survey; Boyer, Elizabeth [Pennsylvania State University; Harvey, Judson [U.S. Geological Survey; Seitzinger, Sybil [Rutgers University; Tobias, Craig [University of North Carolina, Wilmington; Tonitto, Christina [Cornell University; Wollheim, Wilfred [University of New Hampshire

    2009-01-01

    The importance of lotic systems as sinks for nitrogen inputs is well recognized. A fraction of nitrogen in streamflow is removed to the atmosphere via denitrification with the remainder exported in streamflow as nitrogen loads. At the watershed scale, there is a keen interest in understanding the factors that control the fate of nitrogen throughout the stream channel network, with particular attention to the processes that deliver large nitrogen loads to sensitive coastal ecosystems. We use a dynamic stream transport model to assess biogeochemical (nitrate loadings, concentration, temperature) and hydrological (discharge, depth, velocity) effects on reach-scale denitrification and nitrate removal in the river networks of two watersheds having widely differing levels of nitrate enrichment but nearly identical discharges. Stream denitrification is estimated by regression as a nonlinear function of nitrate concentration, streamflow, and temperature, using more than 300 published measurements from a variety of US streams. These relations are used in the stream transport model to characterize nitrate dynamics related to denitrification at a monthly time scale in the stream reaches of the two watersheds. Results indicate that the nitrate removal efficiency of streams, as measured by the percentage of the stream nitrate flux removed via denitrification per unit length of channel, is appreciably reduced during months with high discharge and nitrate flux and increases during months of low-discharge and flux. Biogeochemical factors, including land use, nitrate inputs, and stream concentrations, are a major control on reach-scale denitrification, evidenced by the disproportionately lower nitrate removal efficiency in streams of the highly nitrate-enriched watershed as compared with that in similarly sized streams in the less nitrate-enriched watershed. Sensitivity analyses reveal that these important biogeochemical factors and physical hydrological factors contribute nearly

  6. Consumer Activities and Reactions to Social Network Marketing

    Directory of Open Access Journals (Sweden)

    Bistra Vassileva

    2017-06-01

    Full Text Available The purpose of this paper is to understand consumer behavioural models with respect to their reactions to social network marketing. Theoretical background is focused on online and social network usage, motivations and behaviour. The research goal is to explore consumer reactions to the exposure of social network marketing based on the following criteria: level of brand engagement, word-of-mouth (WOM referral behaviour, and purchase intentions. Consumers are investigated based on their attitudes toward social network marketing and basic socio-demographic covariates using data from a sample size of 700 Bulgarian respondents (age group 21–54 years, Internet users, urban inhabitants. Factor and cluster analyses are applied. It is found that consumers are willing to receive information about brands and companies through social networks. They like to talk in social networks about these brands and companies and to share information as well (factor 2, brand engagement. Internet users are willing to share information received through social network advertising (factor 1, wom referral behaviour but they would not buy a certain brand as a result of brand communication activities in social networks (factor 3, purchase intention. Several practical implications regarding marketing activities through social networks are drawn.

  7. On the network thermodynamics of mass action chemical reaction networks

    NARCIS (Netherlands)

    Schaft, A.J. van der; Rao, S.; Jayawardhana, B.

    In this paper we elaborate on the mathematical formulation of mass action chemical reaction networks as recently given in van der Schaft, Rao, Jayawardhana (2012). We show how the reference chemical potentials define a specific thermodynamical equilibrium, and we discuss the port-Hamiltonian

  8. Integration of metabolome data with metabolic networks reveals reporter reactions

    DEFF Research Database (Denmark)

    Çakir, Tunahan; Patil, Kiran Raosaheb; Önsan, Zeynep Ilsen

    2006-01-01

    Interpreting quantitative metabolome data is a difficult task owing to the high connectivity in metabolic networks and inherent interdependency between enzymatic regulation, metabolite levels and fluxes. Here we present a hypothesis-driven algorithm for the integration of such data with metabolic...... network topology. The algorithm thus enables identification of reporter reactions, which are reactions where there are significant coordinated changes in the level of surrounding metabolites following environmental/genetic perturbations. Applicability of the algorithm is demonstrated by using data from...... is measured. By combining the results with transcriptome data, we further show that it is possible to infer whether the reactions are hierarchically or metabolically regulated. Hereby, the reported approach represents an attempt to map different layers of regulation within metabolic networks through...

  9. Formal balancing of chemical reaction networks

    NARCIS (Netherlands)

    van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

    2016-01-01

    In this paper we recall and extend the main results of Van der Schaft, Rao, Jayawardhana (2015) concerning the use of Kirchhoff’s Matrix Tree theorem in the explicit characterization of complex-balanced reaction networks and the notion of formal balancing. The notion of formal balancing corresponds

  10. SkyNet: A Modular Nuclear Reaction Network Library

    Science.gov (United States)

    Lippuner, Jonas; Roberts, Luke F.

    2017-12-01

    Almost all of the elements heavier than hydrogen that are present in our solar system were produced by nuclear burning processes either in the early universe or at some point in the life cycle of stars. In all of these environments, there are dozens to thousands of nuclear species that interact with each other to produce successively heavier elements. In this paper, we present SkyNet, a new general-purpose nuclear reaction network that evolves the abundances of nuclear species under the influence of nuclear reactions. SkyNet can be used to compute the nucleosynthesis evolution in all astrophysical scenarios where nucleosynthesis occurs. SkyNet is free and open source, and aims to be easy to use and flexible. Any list of isotopes can be evolved, and SkyNet supports different types of nuclear reactions. SkyNet is modular so that new or existing physics, like nuclear reactions or equations of state, can easily be added or modified. Here, we present in detail the physics implemented in SkyNet with a focus on a self-consistent transition to and from nuclear statistical equilibrium to non-equilibrium nuclear burning, our implementation of electron screening, and coupling of the network to an equation of state. We also present comprehensive code tests and comparisons with existing nuclear reaction networks. We find that SkyNet agrees with published results and other codes to an accuracy of a few percent. Discrepancies, where they exist, can be traced to differences in the physics implementations.

  11. Stochastic Simulation of Biomolecular Reaction Networks Using the Biomolecular Network Simulator Software

    National Research Council Canada - National Science Library

    Frazier, John; Chusak, Yaroslav; Foy, Brent

    2008-01-01

    .... The software uses either exact or approximate stochastic simulation algorithms for generating Monte Carlo trajectories that describe the time evolution of the behavior of biomolecular reaction networks...

  12. Extracellular Electron Transport Coupling Biogeochemical Processes Centimeters

    DEFF Research Database (Denmark)

    Risgaard-Petersen, Nils; Fossing, Henrik; Christensen, Peter Bondo

    2010-01-01

    of the oxygen uptake in laboratory incubations of initially homogenized and stabilized sediment. Using microsensors and process rate measurements we further investigated the effect of the electric currents on sediment biogeochemistry. Dissolved sulfide readily donated electrons to the networks and could...... confirmed the depth range of the electric communication and indicated donation of electrons directly from organotrophic bacteria. The separation of oxidation and reduction processes created steep pH gradients eventually causing carbonate precipitation at the surface. The results indicate that electron...... exchanging organisms have major biogeochemical importance as they allow widely separated electron donors and acceptors to react with one another....

  13. Synchronization criteria for generalized reaction-diffusion neural networks via periodically intermittent control.

    Science.gov (United States)

    Gan, Qintao; Lv, Tianshi; Fu, Zhenhua

    2016-04-01

    In this paper, the synchronization problem for a class of generalized neural networks with time-varying delays and reaction-diffusion terms is investigated concerning Neumann boundary conditions in terms of p-norm. The proposed generalized neural networks model includes reaction-diffusion local field neural networks and reaction-diffusion static neural networks as its special cases. By establishing a new inequality, some simple and useful conditions are obtained analytically to guarantee the global exponential synchronization of the addressed neural networks under the periodically intermittent control. According to the theoretical results, the influences of diffusion coefficients, diffusion space, and control rate on synchronization are analyzed. Finally, the feasibility and effectiveness of the proposed methods are shown by simulation examples, and by choosing different diffusion coefficients, diffusion spaces, and control rates, different controlled synchronization states can be obtained.

  14. Mean field interaction in biochemical reaction networks

    KAUST Repository

    Tembine, Hamidou; Tempone, Raul; Vilanova, Pedro

    2011-01-01

    In this paper we establish a relationship between chemical dynamics and mean field game dynamics. We show that chemical reaction networks can be studied using noisy mean field limits. We provide deterministic, noisy and switching mean field limits

  15. A Data-Driven Sparse-Learning Approach to Model Reduction in Chemical Reaction Networks

    OpenAIRE

    Harirchi, Farshad; Khalil, Omar A.; Liu, Sijia; Elvati, Paolo; Violi, Angela; Hero, Alfred O.

    2017-01-01

    In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical reaction mechanism, which is relevant to chemical interaction network modeling. The problem of identifying influential reactions is first formulated as a mixed-integer quadratic program, and then a relaxation method is leveraged to reduce the computational comple...

  16. Elimination of intermediate species in multiscale stochastic reaction networks

    DEFF Research Database (Denmark)

    Cappelletti, Daniele; Wiuf, Carsten

    2016-01-01

    such as the substrate-enzyme complex in the Michaelis-Menten mechanism. Such species are virtually in all real-world networks, they are typically short-lived, degraded at a fast rate and hard to observe experimentally. We provide conditions under which the Markov process of a multiscale reaction network...

  17. Model reduction of detailed-balanced reaction networks by clustering linkage classes

    NARCIS (Netherlands)

    Rao, Shodhan; Jayawardhana, Bayu; van der Schaft, Abraham; Findeisen, Rolf; Bullinger, Eric; Balsa-Canto, Eva; Bernaerts, Kristel

    2016-01-01

    We propose a model reduction method that involves sequential application of clustering of linkage classes and Kron reduction. This approach is specifically useful for chemical reaction networks with each linkage class having less number of reactions. In case of detailed balanced chemical reaction

  18. Mean field interaction in biochemical reaction networks

    KAUST Repository

    Tembine, Hamidou

    2011-09-01

    In this paper we establish a relationship between chemical dynamics and mean field game dynamics. We show that chemical reaction networks can be studied using noisy mean field limits. We provide deterministic, noisy and switching mean field limits and illustrate them with numerical examples. © 2011 IEEE.

  19. Safe design and operation of tank reactors for multiple-reaction networks: uniqueness and multiplicity

    NARCIS (Netherlands)

    Westerterp, K.R.; Westerink, E.J.

    1990-01-01

    A method is developed to design a tank reactor in which a network of reactions is carried out. The network is a combination of parallel and consecutive reactions. The method ensures unique operation. Dimensionless groups are used which are either representative of properties of the reaction system

  20. Recent developments in research on catalytic reaction networks

    Directory of Open Access Journals (Sweden)

    Roberto Serra

    2013-09-01

    Full Text Available Over the last years, analyses performed on a stochastic model of catalytic reaction networks have provided some indications about the reasons why wet-lab experiments hardly ever comply with the phase transition typically predicted by theoretical models with regard to the emergence of collectively self-replicating sets of molecule (also defined as autocatalytic sets, ACSs, a phenomenon that is often observed in nature and that is supposed to have played a major role in the emergence of the primitive forms of life. The model at issue has allowed to reveal that the emerging ACSs are characterized by a general dynamical fragility, which might explain the difficulty to observe them in lab experiments. In this work, the main results of the various analyses are reviewed, with particular regard to the factors able to affect the generic properties of catalytic reactions network, for what concerns, not only the probability of ACSs to be observed, but also the overall activity of the system, in terms of production of new species, reactions and matter.

  1. Comparing chemical reaction networks

    DEFF Research Database (Denmark)

    Cardelli, Luca; Tribastone, Mirco; Tschaikowski, Max

    2017-01-01

    We study chemical reaction networks (CRNs) as a kernel model of concurrency provided with semantics based on ordinary differential equations. We investigate the problem of comparing two CRNs, i.e., to decide whether the solutions of a source and of a target CRN can be matched for an appropriate...... choice of initial conditions. Using a categorical framework, we extend and unify model-comparison approaches based on dynamical (semantic) and structural (syntactic) properties of CRNs. Then, we provide an algorithm to compare CRNs, running linearly in time with respect to the cardinality of all possible...... comparisons. Finally, using a prototype implementation, CAGE, we apply our results to biological models from the literature....

  2. Biogeochemical Controls on Technetium Mobility in Biogeochemical Controls on Technetium Mobility in FRC Sediments

    International Nuclear Information System (INIS)

    Lloyd, J.R.; McBeth, J.M.; Livens, F.R.; Bryan, N.D.; Ellis, B.; Sharma, H.; Burke, I.T.; Morris, K.

    2004-01-01

    Technetium-99 is a priority pollutant at numerous DOE sites, due to its long half-life (2.1 x 10 5 years), high mobility as Tc(VII) in oxic waters, and bioavailability as a sulfate analog. 99 Tc is far less mobile under anaerobic conditions, forming insoluble Tc(IV) precipitates. As anaerobic microorganisms can reduce soluble Tc(VII) to insoluble Tc(IV), microbial metabolism may have the potential to treat sediments and waters contaminated with Tc. Baseline studies of fundamental mechanisms of Tc(VII) bioreduction and precipitation (reviewed by Lloyd et al, 2002) have generally used pure cultures of metal-reducing bacteria, in order to develop conceptual models for the biogeochemical cycling of Tc. There is, however, comparatively little known about interactions of metal-reducing bacteria with environmentally relevant trace concentrations of Tc, against a more complex biogeochemical background provided by mixed microbial communities in the subsurface. The objective of this new NABIR project is to probe the site specific biogeochemical conditions that control the mobility of Tc at the FRC (Oak Ridge, TN). This information is required for the rational design of in situ bioremediation strategies for technetium-contaminated subsurface environments. We will use a combination of geochemical, mineralogical, microbiological and spectroscopic techniques to determine the solubility and phase associations of Tc in FRC sediments, and characterize the underpinning biogeochemical controls. A key strength of this project is that many of the techniques we are using have already been optimized by our research team, who are also studying the biogeochemical controls on Tc mobility in marine and freshwater sediments in the UK in a NERC funded companion study.

  3. A computational framework for the automated construction of glycosylation reaction networks.

    Science.gov (United States)

    Liu, Gang; Neelamegham, Sriram

    2014-01-01

    Glycosylation is among the most common and complex post-translational modifications identified to date. It proceeds through the catalytic action of multiple enzyme families that include the glycosyltransferases that add monosaccharides to growing glycans, and glycosidases which remove sugar residues to trim glycans. The expression level and specificity of these enzymes, in part, regulate the glycan distribution or glycome of specific cell/tissue systems. Currently, there is no systematic method to describe the enzymes and cellular reaction networks that catalyze glycosylation. To address this limitation, we present a streamlined machine-readable definition for the glycosylating enzymes and additional methodologies to construct and analyze glycosylation reaction networks. In this computational framework, the enzyme class is systematically designed to store detailed specificity data such as enzymatic functional group, linkage and substrate specificity. The new classes and their associated functions enable both single-reaction inference and automated full network reconstruction, when given a list of reactants and/or products along with the enzymes present in the system. In addition, graph theory is used to support functions that map the connectivity between two or more species in a network, and that generate subset models to identify rate-limiting steps regulating glycan biosynthesis. Finally, this framework allows the synthesis of biochemical reaction networks using mass spectrometry (MS) data. The features described above are illustrated using three case studies that examine: i) O-linked glycan biosynthesis during the construction of functional selectin-ligands; ii) automated N-linked glycosylation pathway construction; and iii) the handling and analysis of glycomics based MS data. Overall, the new computational framework enables automated glycosylation network model construction and analysis by integrating knowledge of glycan structure and enzyme biochemistry. All

  4. A computational framework for the automated construction of glycosylation reaction networks.

    Directory of Open Access Journals (Sweden)

    Gang Liu

    Full Text Available Glycosylation is among the most common and complex post-translational modifications identified to date. It proceeds through the catalytic action of multiple enzyme families that include the glycosyltransferases that add monosaccharides to growing glycans, and glycosidases which remove sugar residues to trim glycans. The expression level and specificity of these enzymes, in part, regulate the glycan distribution or glycome of specific cell/tissue systems. Currently, there is no systematic method to describe the enzymes and cellular reaction networks that catalyze glycosylation. To address this limitation, we present a streamlined machine-readable definition for the glycosylating enzymes and additional methodologies to construct and analyze glycosylation reaction networks. In this computational framework, the enzyme class is systematically designed to store detailed specificity data such as enzymatic functional group, linkage and substrate specificity. The new classes and their associated functions enable both single-reaction inference and automated full network reconstruction, when given a list of reactants and/or products along with the enzymes present in the system. In addition, graph theory is used to support functions that map the connectivity between two or more species in a network, and that generate subset models to identify rate-limiting steps regulating glycan biosynthesis. Finally, this framework allows the synthesis of biochemical reaction networks using mass spectrometry (MS data. The features described above are illustrated using three case studies that examine: i O-linked glycan biosynthesis during the construction of functional selectin-ligands; ii automated N-linked glycosylation pathway construction; and iii the handling and analysis of glycomics based MS data. Overall, the new computational framework enables automated glycosylation network model construction and analysis by integrating knowledge of glycan structure and enzyme

  5. Estimation of parameter sensitivities for stochastic reaction networks

    KAUST Repository

    Gupta, Ankit

    2016-01-01

    Quantification of the effects of parameter uncertainty is an important and challenging problem in Systems Biology. We consider this problem in the context of stochastic models of biochemical reaction networks where the dynamics is described as a

  6. The Forward-Reverse Algorithm for Stochastic Reaction Networks

    KAUST Repository

    Bayer, Christian; Moraes, Alvaro; Tempone, Raul; Vilanova, Pedro

    2015-01-01

    In this work, we present an extension of the forward-reverse algorithm by Bayer and Schoenmakers [2] to the context of stochastic reaction networks (SRNs). We then apply this bridge-generation technique to the statistical inference problem

  7. Mangrove forests: a potent nexus of coastal biogeochemical cycling

    Science.gov (United States)

    Barr, J. G.; Fuentes, J. D.; Shoemaker, B.; O'Halloran, T. L.; Lin, G., Sr.; Engel, V. C.

    2014-12-01

    Mangrove forests cover just 0.1% of the Earth's terrestrial surface, yet they provide a disproportionate source (~10 % globally) of terrestrially derived, refractory dissolved organic carbon to the oceans. Mangrove forests are biogeochemical reactors that convert biomass into dissolved organic and inorganic carbon at unusually high rates, and many studies recognize the value of mangrove ecosystems for the substantial amounts of soil carbon storage they produce. However, questions remain as to how mangrove forest ecosystem services should be valuated and quantified. Therefore, this study addresses several objectives. First, we demonstrate that seasonal and annual net ecosystem carbon exchange in three selected mangrove forests, derived from long-term eddy covariance measurements, represent key quantities in defining the magnitude of biogeochemical cycling and together with other information on carbon cycle parameters serves as a proxy to estimate ecosystem services. Second, we model ecosystem productivity across the mangrove forests of Everglades National Park and southern China by relating net ecosystem exchange values to remote sensing data. Finally, we develop a carbon budget for the mangrove forests in the Everglades National Park for the purposes of demonstrating that these forests and adjacent estuaries are sites of intense biogeochemical cycling. One conclusion from this study is that much of the carbon entering from the atmosphere as net ecosystem exchange (~1000 g C m-2 yr-1) is not retained in the net ecosystem carbon balance. Instead, a substantial fraction of the carbon entering the system as net ecosystem exchange is ultimately exported to the oceans or outgassed as reaction products within the adjacent estuary.

  8. Variably Saturated Flow and Multicomponent Biogeochemical Reactive Transport Modeling of a Uranium Bioremediation Field Experiment

    International Nuclear Information System (INIS)

    Yabusaki, Steven B.; Fang, Yilin; Williams, Kenneth H.; Murray, Christopher J.; Ward, Anderson L.; Dayvault, Richard; Waichler, Scott R.; Newcomer, Darrell R.; Spane, Frank A.; Long, Philip E.

    2011-01-01

    Field experiments at a former uranium mill tailings site have identified the potential for stimulating indigenous bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. This effectively removes uranium from solution resulting in groundwater concentrations below actionable standards. Three-dimensional, coupled variably-saturated flow and biogeochemical reactive transport modeling of a 2008 in situ uranium bioremediation field experiment is used to better understand the interplay of transport rates and biogeochemical reaction rates that determine the location and magnitude of key reaction products. A comprehensive reaction network, developed largely through previous 1-D modeling studies, was used to simulate the impacts on uranium behavior of pulsed acetate amendment, seasonal water table variation, spatially-variable physical (hydraulic conductivity, porosity) and geochemical (reactive surface area) material properties. A principal challenge is the mechanistic representation of biologically-mediated terminal electron acceptor process (TEAP) reactions whose products significantly alter geochemical controls on uranium mobility through increases in pH, alkalinity, exchangeable cations, and highly reactive reduction products. In general, these simulations of the 2008 Big Rusty acetate biostimulation field experiment in Rifle, Colorado confirmed previously identified behaviors including (1) initial dominance by iron reducing bacteria that concomitantly reduce aqueous U(VI), (2) sulfate reducing bacteria that become dominant after ∼30 days and outcompete iron reducers for the acetate electron donor, (3) continuing iron-reducer activity and U(VI) bioreduction during dominantly sulfate reducing conditions, and (4) lower apparent U(VI) removal from groundwater during dominantly sulfate reducing conditions. New knowledge on simultaneously active metal and sulfate reducers has been

  9. Thinking outside the channel: modeling nitrogen cycling in networked river ecosystems

    Science.gov (United States)

    Ashley M. Helton; Geoffrey C. Poole; Judy L. Meyer; Wilfred M. Wollheim; Bruce J. Peterson; Patrick J. Mulholland; Emily S. Bernhardt; Jack A. Stanford; Clay Arango; Linda R. Ashkenas; Lee W. Cooper; Walter K. Dodds; Stanley V. Gregory; Robert O. Hall; Stephen K. Hamilton; Sherri L. Johnson; William H. McDowell; Jody D. Potter; Jennifer L. Tank; Suzanne M. Thomas; H. Maurice Valett; Jackson R. Webster; Lydia Zeglin

    2011-01-01

    Agricultural and urban development alters nitrogen and other biogeochemical cycles in rivers worldwide. Because such biogeochemical processes cannot be measured empirically across whole river networks, simulation models are critical tools for understanding river-network biogeochemistry. However, limitations inherent in current models restrict our ability to simulate...

  10. Stochastic analysis of complex reaction networks using binomial moment equations.

    Science.gov (United States)

    Barzel, Baruch; Biham, Ofer

    2012-09-01

    The stochastic analysis of complex reaction networks is a difficult problem because the number of microscopic states in such systems increases exponentially with the number of reactive species. Direct integration of the master equation is thus infeasible and is most often replaced by Monte Carlo simulations. While Monte Carlo simulations are a highly effective tool, equation-based formulations are more amenable to analytical treatment and may provide deeper insight into the dynamics of the network. Here, we present a highly efficient equation-based method for the analysis of stochastic reaction networks. The method is based on the recently introduced binomial moment equations [Barzel and Biham, Phys. Rev. Lett. 106, 150602 (2011)]. The binomial moments are linear combinations of the ordinary moments of the probability distribution function of the population sizes of the interacting species. They capture the essential combinatorics of the reaction processes reflecting their stoichiometric structure. This leads to a simple and transparent form of the equations, and allows a highly efficient and surprisingly simple truncation scheme. Unlike ordinary moment equations, in which the inclusion of high order moments is prohibitively complicated, the binomial moment equations can be easily constructed up to any desired order. The result is a set of equations that enables the stochastic analysis of complex reaction networks under a broad range of conditions. The number of equations is dramatically reduced from the exponential proliferation of the master equation to a polynomial (and often quadratic) dependence on the number of reactive species in the binomial moment equations. The aim of this paper is twofold: to present a complete derivation of the binomial moment equations; to demonstrate the applicability of the moment equations for a representative set of example networks, in which stochastic effects play an important role.

  11. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  12. NATO Advanced Research Workshop on The Biogeochemical Cycling of Sulfur and Nitrogen in the Remote Atmosphere

    CERN Document Server

    Charlson, Robert; Andreae, Meinrat; Rodhe, Henning

    1985-01-01

    Viewed from space, the Earth appears as a globe without a beginning or an end. Encompassing the globe is the atmosphere with its three phases-­ gaseous, liquid, and solid--moving in directions influenced by sunlight, gravity, and rotation. The chemical compositions of these phases are determined by biogeochemical cycles. Over the past hundred years, the processes governing the rates and reactions in the atmospheric biogeochemical cycles have typically been studied in regions where scientists lived. Hence, as time has gone by, the advances in our knowledge of atmospheric chemical cycles in remote areas have lagged substantially behind those for more populated areas. Not only are the data less abundant, they are also scattered. Therefore, we felt a workshop would be an excellent mechanism to assess the state­ of-knowledge of the atmospheric cycles of sulfur and nitrogen in remote areas and to make recommendations for future research. Thus, a NATO Advanced Research Workshop '~he Biogeochemical Cycling of Sulfu...

  13. Schreibersite: an effective catalyst in the formose reaction network

    Science.gov (United States)

    Pallmann, S.; Šteflová (neé Svobodová, J.; Haas, M.; Lamour, S.; Henß, A.; Trapp, O.

    2018-05-01

    We report on the ability of the meteoritic material schreibersite to catalyze the generation of higher sugars from simple carbohydrates in the formose reaction network. Since the analysis of carbonaceous meteorites like the Murchison meteorite it has become generally accepted that a substantial amount of organic material has been delivered to the early earth and, therefore, ought to be considered in scenarios for the origin(s) of life. Also for the open question of accessible phosphorus sources, an extraterrestrial material called schreibersite has been identified that is capable of releasing soluble and reactive phosphorus oxyanions that would react with organics to form for instance nucleotides and membrane associated molecules. We have reinvestigated this material using capillary electrophoresis to monitor its corrosion process in water and probed its ability to phosphorylate a wide range of organics. Although showing a poor reactivity of schreibersite, we have found that the material catalyzes the aldol reaction of small carbohydrates forming larger sugar molecules. This reaction in the formose reaction network is a prebiotically likely route to biologically relevant sugars. The results of our study present one of the first instances of connecting extraterrestrial material to prebiotic chemistry on the early earth.

  14. COEL: A Cloud-based Reaction Network Simulator

    Directory of Open Access Journals (Sweden)

    Peter eBanda

    2016-04-01

    Full Text Available Chemical Reaction Networks (CRNs are a formalism to describe the macroscopic behavior of chemical systems. We introduce COEL, a web- and cloud-based CRN simulation framework that does not require a local installation, runs simulations on a large computational grid, provides reliable database storage, and offers a visually pleasing and intuitive user interface. We present an overview of the underlying software, the technologies, and the main architectural approaches employed. Some of COEL's key features include ODE-based simulations of CRNs and multicompartment reaction networks with rich interaction options, a built-in plotting engine, automatic DNA-strand displacement transformation and visualization, SBML/Octave/Matlab export, and a built-in genetic-algorithm-based optimization toolbox for rate constants.COEL is an open-source project hosted on GitHub (http://dx.doi.org/10.5281/zenodo.46544, which allows interested research groups to deploy it on their own sever. Regular users can simply use the web instance at no cost at http://coel-sim.org. The framework is ideally suited for a collaborative use in both research and education.

  15. Synchronization of Reaction-Diffusion Neural Networks With Dirichlet Boundary Conditions and Infinite Delays.

    Science.gov (United States)

    Sheng, Yin; Zhang, Hao; Zeng, Zhigang

    2017-10-01

    This paper is concerned with synchronization for a class of reaction-diffusion neural networks with Dirichlet boundary conditions and infinite discrete time-varying delays. By utilizing theories of partial differential equations, Green's formula, inequality techniques, and the concept of comparison, algebraic criteria are presented to guarantee master-slave synchronization of the underlying reaction-diffusion neural networks via a designed controller. Additionally, sufficient conditions on exponential synchronization of reaction-diffusion neural networks with finite time-varying delays are established. The proposed criteria herein enhance and generalize some published ones. Three numerical examples are presented to substantiate the validity and merits of the obtained theoretical results.

  16. Injectivity, multiple zeros, and multistationarity in reaction networks

    DEFF Research Database (Denmark)

    Feliu, Elisenda

    2015-01-01

    Polynomial dynamical systems are widely used to model and study real phenomena. In biochemistry, they are the preferred choice for modelling the concentration of chemical species in reaction networks with mass-action kinetics. These systems are typically parametrized by many (unknown) parameters...

  17. Ecohydrological Interfaces as Dynamic Hotspots of Biogeochemical Cycling

    Science.gov (United States)

    Krause, Stefan; Lewandowski, Joerg; Hannah, David; McDonald, Karlie; Folegot, Silvia; Baranov, Victor

    2016-04-01

    Ecohydrological interfaces, represent the boundaries between water-dependent ecosystems that can alter substantially the fluxes of energy and matter. There is still a critical gap of understanding the organisational principles of the drivers and controls of spatially and temporally variable ecohydrological interface functions. This knowledge gap limits our capacity to efficiently quantify, predict and manage the services provided by complex ecosystems. Many ecohydrological interfaces are characterized by step changes in microbial metabolic activity, steep redox gradients and often even thermodynamic phase shifts, for instance at the interfaces between atmosphere and water or soil matrix and macro-pores interfaces. This paper integrates investigations from point scale laboratory microcosm experiments with reach and subcatchment scale tracer experiments and numerical modeling studies to elaborate similarities in the drivers and controls that constitute the enhanced biogeochemical activity of different types of ecohydrologica interfaces across a range of spatial and temporal scales. We therefore combine smart metabolic activity tracers to quantify the impact of bioturbating benthic fauna onto ecosystem respiration and oxygen consumption and investigate at larger scale, how microbial metabolic activity and carbon turnover at the water-sediment interface are controlled by sediment physical and chemical properties as well as water temperatures. Numerical modeling confirmed that experimentally identified hotspots of streambed biogeochemical cycling were controlled by patterns of physical properties such as hydraulic conductivities or bioavailability of organic matter, impacting on residence time distributions and hence reaction times. In contrast to previous research, our investigations thus confirmed that small-scale variability of physical and chemical interface properties had a major impact on biogeochemical processing at the investigated ecohydrological interfaces

  18. Toward a self-consistent and unitary reaction network for big bang nucleosynthesis

    International Nuclear Information System (INIS)

    Paris, Mark W.; Brown, Lowell S.; Hale, Gerald M.; Hayes-Sterbenz, Anna C.; Jungman, Gerard; Kawano, Toshihiko; Fuller, George M.; Grohs, Evan B.; Kunieda, Satoshi

    2014-01-01

    Unitarity, the mathematical expression of the conservation of probability in multichannel reactions, is an essential ingredient in the development of accurate nuclear reaction networks appropriate for nucleosynthesis in a variety of environments. We describe our ongoing program to develop a 'unitary reaction network' for the big-bang nucleosynthesis environment and look at an example of the need and power of unitary parametrizations of nuclear scattering and reaction data. Recent attention has been focused on the possible role of the 9 B compound nuclear system in the resonant destruction of 7 Li during primordial nucleosynthesis. We have studied reactions in the 9 B compound system with a multichannel, two-body unitary R-matrix code (EDA) using the known elastic and reaction data, in a four-channel treatment. The data include elastic 6 Li( 3 He, 3 He) 6 Li differential cross sections from 0.7 to 2.0 MeV, integrated reaction cross sections for energies from 0.7 to 5.0 MeV for 6 Li( 3 He,p) 8 Be* and from 0.4 to 5.0 MeV for the 6 Li( 3 He,γ) 7 Be reaction. Capture data have been added to the previous analysis with integrated cross section measurements from 0.7 to 0.825 MeV for 6 Li( 3 He,γ) 9 B. The resulting resonance parameters are compared with tabulated values from TUNL Nuclear Data Group analyses. Previously unidentified resonances are noted and the relevance of this analysis and a unitary reaction network for big-bang nucleosynthesis are emphasized. (author)

  19. Lyapunov Functions, Stationary Distributions, and Non-equilibrium Potential for Reaction Networks

    DEFF Research Database (Denmark)

    Anderson, David F; Craciun, Gheorghe; Gopalkrishnan, Manoj

    2015-01-01

    We consider the relationship between stationary distributions for stochastic models of reaction systems and Lyapunov functions for their deterministic counterparts. Specifically, we derive the well-known Lyapunov function of reaction network theory as a scaling limit of the non-equilibrium potent...

  20. On the Mathematical Structure of Balanced Chemical Reaction Networks Governed by Mass Action Kinetics

    NARCIS (Netherlands)

    Schaft, Arjan van der; Rao, Shodhan; Jayawardhana, Bayu

    2013-01-01

    Motivated by recent progress on the interplay between graph theory, dynamics, and systems theory, we revisit the analysis of chemical reaction networks described by mass action kinetics. For reaction networks possessing a thermodynamic equilibrium we derive a compact formulation exhibiting at the

  1. To address surface reaction network complexity using scaling relations machine learning and DFT calculations

    International Nuclear Information System (INIS)

    Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

    2017-01-01

    Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

  2. Preclusion of switch behavior in reaction networks with mass-action kinetics

    DEFF Research Database (Denmark)

    Feliu, Elisenda; Wiuf, C.

    2012-01-01

    We study networks taken with mass-action kinetics and provide a Jacobian criterion that applies to an arbitrary network to preclude the existence of multiple positive steady states within any stoichiometric class for any choice of rate constants. We are concerned with the characterization...... precludes the existence of degenerate steady states. Further, we relate injectivity of a network to that of the network obtained by adding outflow, or degradation, reactions for all species....

  3. A scalable computational framework for establishing long-term behavior of stochastic reaction networks.

    Directory of Open Access Journals (Sweden)

    Ankit Gupta

    2014-06-01

    Full Text Available Reaction networks are systems in which the populations of a finite number of species evolve through predefined interactions. Such networks are found as modeling tools in many biological disciplines such as biochemistry, ecology, epidemiology, immunology, systems biology and synthetic biology. It is now well-established that, for small population sizes, stochastic models for biochemical reaction networks are necessary to capture randomness in the interactions. The tools for analyzing such models, however, still lag far behind their deterministic counterparts. In this paper, we bridge this gap by developing a constructive framework for examining the long-term behavior and stability properties of the reaction dynamics in a stochastic setting. In particular, we address the problems of determining ergodicity of the reaction dynamics, which is analogous to having a globally attracting fixed point for deterministic dynamics. We also examine when the statistical moments of the underlying process remain bounded with time and when they converge to their steady state values. The framework we develop relies on a blend of ideas from probability theory, linear algebra and optimization theory. We demonstrate that the stability properties of a wide class of biological networks can be assessed from our sufficient theoretical conditions that can be recast as efficient and scalable linear programs, well-known for their tractability. It is notably shown that the computational complexity is often linear in the number of species. We illustrate the validity, the efficiency and the wide applicability of our results on several reaction networks arising in biochemistry, systems biology, epidemiology and ecology. The biological implications of the results as well as an example of a non-ergodic biological network are also discussed.

  4. Toward a self-consistent and unitary reaction network for big bang nucleosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Paris, Mark W.; Brown, Lowell S.; Hale, Gerald M.; Hayes-Sterbenz, Anna C.; Jungman, Gerard; Kawano, Toshihiko, E-mail: mparis@lanl.gov [Los Alamos National Laboratory, Los Alamos, New Mexico (United States); Fuller, George M.; Grohs, Evan B. [Department of Physics, University of California, San Diego, La Jolla, CA (United States); Kunieda, Satoshi [Nuclear Data Center, Japan Atomic Energy Agency, Tokai-mura Naka-gun, Ibaraki (Japan)

    2014-07-01

    Unitarity, the mathematical expression of the conservation of probability in multichannel reactions, is an essential ingredient in the development of accurate nuclear reaction networks appropriate for nucleosynthesis in a variety of environments. We describe our ongoing program to develop a 'unitary reaction network' for the big-bang nucleosynthesis environment and look at an example of the need and power of unitary parametrizations of nuclear scattering and reaction data. Recent attention has been focused on the possible role of the {sup 9}B compound nuclear system in the resonant destruction of {sup 7}Li during primordial nucleosynthesis. We have studied reactions in the {sup 9}B compound system with a multichannel, two-body unitary R-matrix code (EDA) using the known elastic and reaction data, in a four-channel treatment. The data include elastic {sup 6}Li({sup 3}He,{sup 3}He){sup 6}Li differential cross sections from 0.7 to 2.0 MeV, integrated reaction cross sections for energies from 0.7 to 5.0 MeV for {sup 6}Li({sup 3}He,p){sup 8}Be* and from 0.4 to 5.0 MeV for the {sup 6}Li({sup 3}He,γ){sup 7}Be reaction. Capture data have been added to the previous analysis with integrated cross section measurements from 0.7 to 0.825 MeV for {sup 6}Li({sup 3}He,γ){sup 9}B. The resulting resonance parameters are compared with tabulated values from TUNL Nuclear Data Group analyses. Previously unidentified resonances are noted and the relevance of this analysis and a unitary reaction network for big-bang nucleosynthesis are emphasized. (author)

  5. Parametric sensitivity analysis for biochemical reaction networks based on pathwise information theory.

    Science.gov (United States)

    Pantazis, Yannis; Katsoulakis, Markos A; Vlachos, Dionisios G

    2013-10-22

    Stochastic modeling and simulation provide powerful predictive methods for the intrinsic understanding of fundamental mechanisms in complex biochemical networks. Typically, such mathematical models involve networks of coupled jump stochastic processes with a large number of parameters that need to be suitably calibrated against experimental data. In this direction, the parameter sensitivity analysis of reaction networks is an essential mathematical and computational tool, yielding information regarding the robustness and the identifiability of model parameters. However, existing sensitivity analysis approaches such as variants of the finite difference method can have an overwhelming computational cost in models with a high-dimensional parameter space. We develop a sensitivity analysis methodology suitable for complex stochastic reaction networks with a large number of parameters. The proposed approach is based on Information Theory methods and relies on the quantification of information loss due to parameter perturbations between time-series distributions. For this reason, we need to work on path-space, i.e., the set consisting of all stochastic trajectories, hence the proposed approach is referred to as "pathwise". The pathwise sensitivity analysis method is realized by employing the rigorously-derived Relative Entropy Rate, which is directly computable from the propensity functions. A key aspect of the method is that an associated pathwise Fisher Information Matrix (FIM) is defined, which in turn constitutes a gradient-free approach to quantifying parameter sensitivities. The structure of the FIM turns out to be block-diagonal, revealing hidden parameter dependencies and sensitivities in reaction networks. As a gradient-free method, the proposed sensitivity analysis provides a significant advantage when dealing with complex stochastic systems with a large number of parameters. In addition, the knowledge of the structure of the FIM can allow to efficiently address

  6. A computational approach to extinction events in chemical reaction networks with discrete state spaces.

    Science.gov (United States)

    Johnston, Matthew D

    2017-12-01

    Recent work of Johnston et al. has produced sufficient conditions on the structure of a chemical reaction network which guarantee that the corresponding discrete state space system exhibits an extinction event. The conditions consist of a series of systems of equalities and inequalities on the edges of a modified reaction network called a domination-expanded reaction network. In this paper, we present a computational implementation of these conditions written in Python and apply the program on examples drawn from the biochemical literature. We also run the program on 458 models from the European Bioinformatics Institute's BioModels Database and report our results. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Modelling of transport and biogeochemical processes in pollution plumes: Literature review of model development

    DEFF Research Database (Denmark)

    Brun, A.; Engesgaard, Peter Knudegaard

    2002-01-01

    A literature survey shows how biogeochemical (coupled organic and inorganic reaction processes) transport models are based on considering the complete biodegradation process as either a single- or as a two-step process. It is demonstrated that some two-step process models rely on the Partial...... Equilibrium Approach (PEA). The PEA assumes the organic degradation step, and not the electron acceptor consumption step, is rate limiting. This distinction is not possible in one-step process models, where consumption of both the electron donor and acceptor are treated kinetically. A three-dimensional, two......-step PEA model is developed. The model allows for Monod kinetics and biomass growth, features usually included only in one-step process models. The biogeochemical part of the model is tested for a batch system with degradation of organic matter under the consumption of a sequence of electron acceptors...

  8. Biogeochemical stability and reactions of iron-organic carbon complexes

    Science.gov (United States)

    Yang, Y.; Adhikari, D.; Zhao, Q.; Dunham-Cheatham, S.; Das, K.; Mejia, J.; Huang, R.; Wang, X.; Poulson, S.; Tang, Y.; Obrist, D.; Roden, E. E.

    2017-12-01

    Our core hypothesis is that the degradation rate of soil organic carbon (OC) is governed by the amount of iron (Fe)-bound OC, and the ability of microbial communities to utilize OC as an energy source and electron shuttle for Fe reduction that in turn stimulates reductive release of Fe-bound labile dissolved OC. This hypothesis is being systematically evaluated using model Fe-OC complexes, natural soils, and microcosm system. We found that hematite-bound aliphatic C was more resistant to reduction release, although hematite preferred to sorb more aromatic C. Resistance to reductive release represents a new mechanism that aliphatic soil OC was stabilized by association with Fe oxide. In other studies, pyrogenic OC was found to facilitate the reduction of hematite, by enhancing extracellular electron transport and sorbing Fe(II). For ferrihydrite-OC co-precipitates, the reduction of Fe and release of OC was closely governed by the C/Fe ratio in the system. Based on the XPS, XANES and XAFS analysis, the transformation of Fe speciation was heterogeneous, depending on the conformation and composition of Fe-OC complexes. For natural soils, we investigated the quantity, characteristics, and reactivity of Fe-bound OC in soils collected from 14 forests in the United States. Fe-bound OC contributed up to 57.8% of total OC in the forest soils. Under the anaerobic conditions, the reduction of Fe was positively correlated to the electron accepting capacity of OC. Our findings highlight the closely coupled dynamics of Fe and OC, with broad implications on the turnover of OC and biogeochemical cycles of Fe.

  9. A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

    KAUST Repository

    Moraes, Alvaro; Tempone, Raul; Vilanova, Pedro

    2016-01-01

    In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

  10. A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

    KAUST Repository

    Moraes, Alvaro

    2016-07-07

    In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

  11. Using NEON Data to Test and Refine Conceptual and Numerical Models of Soil Biogeochemical and Microbial Dynamics

    Science.gov (United States)

    Weintraub, S. R.; Stanish, L.; Ayers, E.

    2017-12-01

    Recent conceptual and numerical models have proposed new mechanisms that underpin key biogeochemical phenomena, including soil organic matter storage and ecosystem response to nitrogen deposition. These models seek to explicitly capture the ecological links among biota, especially microbes, and their physical and chemical environment to represent belowground pools and fluxes and how they respond to perturbation. While these models put forth exciting new concepts, their broad predictive abilities are unclear as some have been developed and tested against only small or regional datasets. The National Ecological Observatory Network (NEON) presents new opportunities to test and validate these models with multi-site data that span wide climatic, edaphic, and ecological gradients. NEON is measuring surface soil biogeochemical pools and fluxes along with diversity, abundance, and functional potential of soil microbiota at 47 sites distributed across the United States. This includes co-located measurements of soil carbon and nitrogen concentrations and stable isotopes, net nitrogen mineralization and nitrification rates, soil moisture, pH, microbial biomass, and community composition via 16S and ITS rRNA sequencing and shotgun metagenomic analyses. Early NEON data demonstrates that these wide edaphic and climatic gradients are related to changes in microbial community structure and functional potential, as well as element pools and process rates. Going forward, NEON's suite of standardized soil data has the potential to advance our understanding of soil communities and processes by allowing us to test the predictions of new soil biogeochemical frameworks and models. Here, we highlight several recently developed models that are ripe for this kind of data validation, and discuss key insights that may result. Further, we explore synergies with other networks, such as (i)LTER and (i)CZO, which may increase our ability to advance the frontiers of soil biogeochemical modeling.

  12. Global exponential stability and periodicity of reaction-diffusion delayed recurrent neural networks with Dirichlet boundary conditions

    International Nuclear Information System (INIS)

    Lu Junguo

    2008-01-01

    In this paper, the global exponential stability and periodicity for a class of reaction-diffusion delayed recurrent neural networks with Dirichlet boundary conditions are addressed by constructing suitable Lyapunov functionals and utilizing some inequality techniques. We first prove global exponential converge to 0 of the difference between any two solutions of the original reaction-diffusion delayed recurrent neural networks with Dirichlet boundary conditions, the existence and uniqueness of equilibrium is the direct results of this procedure. This approach is different from the usually used one where the existence, uniqueness of equilibrium and stability are proved in two separate steps. Furthermore, we prove periodicity of the reaction-diffusion delayed recurrent neural networks with Dirichlet boundary conditions. Sufficient conditions ensuring the global exponential stability and the existence of periodic oscillatory solutions for the reaction-diffusion delayed recurrent neural networks with Dirichlet boundary conditions are given. These conditions are easy to check and have important leading significance in the design and application of reaction-diffusion recurrent neural networks with delays. Finally, two numerical examples are given to show the effectiveness of the obtained results

  13. Predictive Understanding of Mountainous Watershed Hydro-Biogeochemical Function and Response to Perturbations

    Science.gov (United States)

    Hubbard, S. S.; Williams, K. H.; Agarwal, D.; Banfield, J. F.; Beller, H. R.; Bouskill, N.; Brodie, E.; Maxwell, R. M.; Nico, P. S.; Steefel, C. I.; Steltzer, H.; Tokunaga, T. K.; Wainwright, H. M.; Dwivedi, D.; Newcomer, M. E.

    2017-12-01

    Recognizing the societal importance, vulnerability and complexity of mountainous watersheds, the `Watershed Function' project is developing a predictive understanding of how mountainous watersheds retain and release downgradient water, nutrients, carbon, and metals. In particular, the project is exploring how early snowmelt, drought, floods and other disturbances will influence mountainous watershed dynamics at seasonal to decadal timescales. Located in the 300km2 East River headwater catchment of the Upper Colorado River Basin, the project is guided by several constructs. First, the project considers the integrated role of surface and subsurface flow and biogeochemical reactions - from bedrock to the top of the vegetative canopy, from terrestrial through aquatic compartments, and from summit to receiving waters. The project takes a system-of-systems perspective, focused on developing new methods to quantify the cumulative watershed hydrobiogeochemical response to perturbations based on information from select subsystems within the watershed, each having distinct vegetation-subsurface biogeochemical-hydrological characteristics. A `scale-adaptive' modeling capability, in development using adaptive mesh refinement methods, serves as the organizing framework for the SFA. The scale-adaptive approach is intended to permit simulation of system-within-systems behavior - and aggregation of that behavior - from genome through watershed scales. This presentation will describe several early project discoveries and advances made using experimental, observational and numerical approaches. Among others, examples may include:quantiying how seasonal hydrological perturbations drive biogeochemical responses across critical zone compartments, with a focus on N and C transformations; metagenomic documentation of the spatial variability in floodplain meander microbial ecology; 3D reactive transport simulations of couped hydrological-biogeochemical behavior in the hyporheic zone; and

  14. Global exponential stability of reaction-diffusion recurrent neural networks with time-varying delays

    International Nuclear Information System (INIS)

    Liang Jinling; Cao Jinde

    2003-01-01

    Employing general Halanay inequality, we analyze the global exponential stability of a class of reaction-diffusion recurrent neural networks with time-varying delays. Several new sufficient conditions are obtained to ensure existence, uniqueness and global exponential stability of the equilibrium point of delayed reaction-diffusion recurrent neural networks. The results extend and improve the earlier publications. In addition, an example is given to show the effectiveness of the obtained result

  15. 15N and 13C abundances in marine environments with emphasis on biogeochemical structure of food networks

    International Nuclear Information System (INIS)

    Wada, E.

    1987-01-01

    Distributions of δ 15 N and δ 13 C for biogenic substances in the Antarctic Ocean and in the Otsuchi River estuary in Japan were investigated to construct isotope biogeochemical framework for assessing marine ecosystems. The isotopic compositions of phytoplankton were particularly low in the Antarctic Ocean. High nitrate and CO 2 concentrations in the surface sea waters, and the low light intensity seem to enhance the kinetic isotope fractionations that preferred the depletion of 15 N and 13 C in the algal body. A clear-cut linear relationship between animal δ 15 N and its trophic level was obtained in the Antarctic system. In the estuary, the variation of isotope ratios were principally governed by the mixing of land-derived organic matter, marine phytoplankton, and seagrasses. A food-chain effect of 15 N enrichment was also confirmed. An isotopically ordered structure was presented for a marine estuarine ecosystem. The isotopic abundances in a food network vary mainly because of the variation in 15 N and 13 C contents of primary producers grown under different environmental conditions and because of the enrichment of 15 N along food chains. (author)

  16. Nuclear Forensics and Radiochemistry: Reaction Networks

    Energy Technology Data Exchange (ETDEWEB)

    Rundberg, Robert S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-11-22

    In the intense neutron flux of a nuclear explosion the production of isotopes may occur through successive neutron induced reactions. The pathway to these isotopes illustrates both the complexity of the problem and the need for high quality nuclear data. The growth and decay of radioactive isotopes can follow a similarly complex network. The Bateman equation will be described and modified to apply to the transmutation of isotopes in a high flux reactor. A alternative model of growth and decay, the GD code, that can be applied to fission products will also be described.

  17. Stream biogeochemical resilience in the age of Anthropocene

    Science.gov (United States)

    Dong, H.; Creed, I. F.

    2017-12-01

    Recent evidence indicates that biogeochemical cycles are being pushed beyond the tolerance limits of the earth system in the age of the Anthropocene placing terrestrial and aquatic ecosystems at risk. Here, we explored the question: Is there empirical evidence of global atmospheric changes driving losses in stream biogeochemical resilience towards a new normal? Stream biogeochemical resilience is the process of returning to equilibrium conditions after a disturbance and can be measured using three metrics: reactivity (the highest initial response after a disturbance), return rate (the rate of return to equilibrium condition after reactive changes), and variance of the stationary distribution (the signal to noise ratio). Multivariate autoregressive models were used to derive the three metrics for streams along a disturbance gradient - from natural systems where global drivers would dominate, to relatively managed or modified systems where global and local drivers would interact. We observed a loss of biogeochemical resilience in all streams. The key biogeochemical constituent(s) that may be driving loss of biogeochemical resilience were identified from the time series of the stream biogeochemical constituents. Non-stationary trends (detected by Mann-Kendall analysis) and stationary cycles (revealed through Morlet wavelet analysis) were removed, and the standard deviation (SD) of the remaining residuals were analyzed to determine if there was an increase in SD over time that would indicate a pending shift towards a new normal. We observed that nitrate-N and total phosphorus showed behaviours indicative of a pending shift in natural and managed forest systems, but not in agricultural systems. This study provides empirical support that stream ecosystems are showing signs of exceeding planetary boundary tolerance levels and shifting towards a "new normal" in response to global changes, which can be exacerbated by local management activities. Future work will consider

  18. The US nuclear reaction data network. Summary of the first meeting, March 13 ampersand 14 1996

    International Nuclear Information System (INIS)

    1996-03-01

    The first meeting of the US Nuclear Reaction Data Network (USNRDN) was held at the Colorado School of Mines, March 13-14, 1996 chaired by F. Edward Cecil. The Agenda of the meeting is attached. The Network, its mission, products and services; related nuclear data and data networks, members, and organization are described in Attachment 1. The following progress reports from the members of the USNRDN were distributed prior to the meeting and are given as Attachment 2. (1) Measurements and Development of Analytic Techniques for Basic Nuclear Physics and Nuclear Applications; (2) Nuclear Reaction Data Activities at the National Nuclear Data Center; (3) Studies of nuclear reactions at very low energies; (4) Nuclear Reaction Data Activities, Nuclear Data Group; (5) Progress in Neutron Physics at Los Alamos - Experiments; (6) Nuclear Reaction Data Activities in Group T2; (7) Progress Report for the US Nuclear Reaction Data Network Meeting; (8) Nuclear Astrophysics Research Group (ORNL); (9) Progress Report from Ohio University; (10) Exciton Model Phenomenology; and (11) Progress Report for Coordination Meeting USNRDN

  19. Biogeochemical Processes Controlling Microbial Reductive Precipitation of Radionuclides

    International Nuclear Information System (INIS)

    Fredrickson, James K.; Brooks, Scott C.

    2004-01-01

    This project is focused on elucidating the principal biogeochemical reactions that govern the concentrations, chemical speciation, and distribution of the redox sensitive contaminants uranium (U) and technetium (Tc) between the aqueous and solid phases. The research is designed to provide new insights into the under-explored areas of competing geochemical and microbiological oxidation-reduction reactions that govern the fate and transport of redox sensitive contaminants and to generate fundamental scientific understanding of the identity and stoichiometry of competing microbial reduction and geochemical oxidation reactions. These goals and objectives are met through a series of hypothesis-driven tasks that focus on (1) the use of well-characterized microorganisms and synthetic and natural mineral oxidants, (2) advanced spectroscopic and microscopic techniques to monitor redox transformations of U and Tc, and (3) the use of flow-through experiments to more closely approximate groundwater environments. The results are providing an improved understanding and predictive capability of the mechanisms that govern the redox dynamics of radionuclides in subsurface environments. For purposes of this poster, the results are divided into three sections: (1) influence of Ca on U(VI) bioreduction; (2) localization of biogenic UO 2 and TcO 2 ; and (3) reactivity of Mn(III/IV) oxides.

  20. Reaction networks as systems for resource allocation: a variational principle for their non-equilibrium steady states.

    Directory of Open Access Journals (Sweden)

    Andrea De Martino

    Full Text Available Within a fully microscopic setting, we derive a variational principle for the non-equilibrium steady states of chemical reaction networks, valid for time-scales over which chemical potentials can be taken to be slowly varying: at stationarity the system minimizes a global function of the reaction fluxes with the form of a Hopfield Hamiltonian with hebbian couplings, that is explicitly seen to correspond to the rate of decay of entropy production over time. Guided by this analogy, we show that reaction networks can be formally re-cast as systems of interacting reactions that optimize the use of the available compounds by competing for substrates, akin to agents competing for a limited resource in an optimal allocation problem. As an illustration, we analyze the scenario that emerges in two simple cases: that of toy (random reaction networks and that of a metabolic network model of the human red blood cell.

  1. Modeling networks of coupled enzymatic reactions using the total quasi-steady state approximation.

    Directory of Open Access Journals (Sweden)

    Andrea Ciliberto

    2007-03-01

    Full Text Available In metabolic networks, metabolites are usually present in great excess over the enzymes that catalyze their interconversion, and describing the rates of these reactions by using the Michaelis-Menten rate law is perfectly valid. This rate law assumes that the concentration of enzyme-substrate complex (C is much less than the free substrate concentration (S0. However, in protein interaction networks, the enzymes and substrates are all proteins in comparable concentrations, and neglecting C with respect to S0 is not valid. Borghans, DeBoer, and Segel developed an alternative description of enzyme kinetics that is valid when C is comparable to S0. We extend this description, which Borghans et al. call the total quasi-steady state approximation, to networks of coupled enzymatic reactions. First, we analyze an isolated Goldbeter-Koshland switch when enzymes and substrates are present in comparable concentrations. Then, on the basis of a real example of the molecular network governing cell cycle progression, we couple two and three Goldbeter-Koshland switches together to study the effects of feedback in networks of protein kinases and phosphatases. Our analysis shows that the total quasi-steady state approximation provides an excellent kinetic formalism for protein interaction networks, because (1 it unveils the modular structure of the enzymatic reactions, (2 it suggests a simple algorithm to formulate correct kinetic equations, and (3 contrary to classical Michaelis-Menten kinetics, it succeeds in faithfully reproducing the dynamics of the network both qualitatively and quantitatively.

  2. Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

    Science.gov (United States)

    Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

    2012-05-01

    When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

  3. A cascade reaction network mimicking the basic functional steps of acquired immune response

    Science.gov (United States)

    Han, Da; Wu, Cuichen; You, Mingxu; Zhang, Tao; Wan, Shuo; Chen, Tao; Qiu, Liping; Zheng, Zheng; Liang, Hao; Tan, Weihong

    2015-01-01

    Biological systems use complex ‘information processing cores’ composed of molecular networks to coordinate their external environment and internal states. An example of this is the acquired, or adaptive, immune system (AIS), which is composed of both humoral and cell-mediated components. Here we report the step-by-step construction of a prototype mimic of the AIS which we call Adaptive Immune Response Simulator (AIRS). DNA and enzymes are used as simple artificial analogues of the components of the AIS to create a system which responds to specific molecular stimuli in vitro. We show that this network of reactions can function in a manner which is superficially similar to the most basic responses of the vertebrate acquired immune system, including reaction sequences that mimic both humoral and cellular responses. As such, AIRS provides guidelines for the design and engineering of artificial reaction networks and molecular devices. PMID:26391084

  4. A cascade reaction network mimicking the basic functional steps of adaptive immune response.

    Science.gov (United States)

    Han, Da; Wu, Cuichen; You, Mingxu; Zhang, Tao; Wan, Shuo; Chen, Tao; Qiu, Liping; Zheng, Zheng; Liang, Hao; Tan, Weihong

    2015-10-01

    Biological systems use complex 'information-processing cores' composed of molecular networks to coordinate their external environment and internal states. An example of this is the acquired, or adaptive, immune system (AIS), which is composed of both humoral and cell-mediated components. Here we report the step-by-step construction of a prototype mimic of the AIS that we call an adaptive immune response simulator (AIRS). DNA and enzymes are used as simple artificial analogues of the components of the AIS to create a system that responds to specific molecular stimuli in vitro. We show that this network of reactions can function in a manner that is superficially similar to the most basic responses of the vertebrate AIS, including reaction sequences that mimic both humoral and cellular responses. As such, AIRS provides guidelines for the design and engineering of artificial reaction networks and molecular devices.

  5. Reaction network modelling for kinetic parameters of pyrolytic reactions of CHON extractants in nuclear fuel processing waste management. Contributed Paper IT-07

    International Nuclear Information System (INIS)

    Gaikar, Vilas G.; Thaore, Vaishali

    2014-01-01

    The recovery and purification of plutonium (Pu) from uranium (U) and of U from Thorium (Th) in spent nuclear fuel reprocessing is accomplished by processes that employ organophosphorous compounds as extractants.The main objective of the present work was to develop a suitable kinetic model and to determine the kinetic parameters of the set of reactions involved in the pyrolysis of amides by fitting the experimental data in the reaction network model. The experimental data and analysis are expected to be useful in the steam pyrolysis of amide waste in fuel reprocessing in the nuclear industry. The basic approach was to understand the reaction mechanism of the steam pyrolysis of amides and then to estimate the reaction rate constants for the generation and consumption of different species by solving the model equations, allowing for the determination of important species in the reaction network

  6. Hyporheic zone as a bioreactor: sediment heterogeneity influencing biogeochemical processes

    Science.gov (United States)

    Perujo, Nuria; Romani, Anna M.; Sanchez-Vila, Xavier

    2017-04-01

    Mediterranean fluvial systems are characterized by frequent periods of low flow or even drought. During low flow periods, water from wastewater treatment plants (WWTPs) is proportionally large in fluvial systems. River water might be vertically transported through the hyporheic zone, and then porous medium acts as a complementary treatment system since, as water infiltrates, a suite of biogeochemical processes occurs. Subsurface sediment heterogeneity plays an important role since it influences the interstitial fluxes of the medium and drives biomass growing, determining biogeochemical reactions. In this study, WWTP water was continuously infiltrated for 3 months through two porous medium tanks: one consisting of 40 cm of fine sediment (homogeneous); and another comprised of two layers of different grain size sediments (heterogeneous), 20 cm of coarse sediment in the upper part and 20 cm of fine one in the bottom. Several hydrological, physicochemical and biological parameters were measured periodically (weekly at the start of the experiment and biweekly at the end). Analysed parameters include dissolved nitrogen, phosphorus, organic carbon, and oxygen all measured at the surface, and at 5, 20 and 40 cm depth. Variations in hydraulic conductivity with time were evaluated. Sediment samples were also analysed at three depths (surface, 20 and 40 cm) to determine bacterial density, chlorophyll content, extracellular polymeric substances, and biofilm function (extracellular enzyme activities and carbon substrate utilization profiles). Preliminary results suggest hydraulic conductivity to be the main driver of the differences in the biogeochemical processes occurring in the subsurface. At the heterogeneous tank, a low nutrient reduction throughout the whole medium is measured. In this medium, high hydraulic conductivity allows for a large amount of infiltrating water, but with a small residence time. Since some biological processes are largely time-dependent, small water

  7. Using geochemical indicators to distinguish high biogeochemical activity in floodplain soils and sediments

    Energy Technology Data Exchange (ETDEWEB)

    Kenwell, Amy [Hydrologic Sciences and Engineering Program, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Navarre-Sitchler, Alexis, E-mail: asitchle@mines.edu [Hydrologic Sciences and Engineering Program, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Prugue, Rodrigo [Hydrologic Sciences and Engineering Program, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Spear, John R. [Department of Civil and Environmental Engineering, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Hering, Amanda S. [Department of Applied Mathematics and Statistics, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Maxwell, Reed M. [Hydrologic Sciences and Engineering Program, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401 (United States); Carroll, Rosemary W.H. [Desert Research Institute, Division of Hydrologic Sciences, 2215 Raggio Parkway, Reno, NV 89512 (United States); Williams, Kenneth H. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

    2016-09-01

    A better understanding of how microbial communities interact with their surroundings in physically and chemically heterogeneous subsurface environments will lead to improved quantification of biogeochemical reactions and associated nutrient cycling. This study develops a methodology to predict potential elevated rates of biogeochemical activity (microbial “hotspots”) in subsurface environments by correlating microbial DNA and aspects of the community structure with the spatial distribution of geochemical indicators in subsurface sediments. Multiple linear regression models of simulated precipitation leachate, HCl and hydroxylamine extractable iron and manganese, total organic carbon (TOC), and microbial community structure were used to identify sample characteristics indicative of biogeochemical hotspots within fluvially-derived aquifer sediments and overlying soils. The method has been applied to (a) alluvial materials collected at a former uranium mill site near Rifle, Colorado and (b) relatively undisturbed floodplain deposits (soils and sediments) collected along the East River near Crested Butte, Colorado. At Rifle, 16 alluvial samples were taken from 8 sediment cores, and at the East River, 46 soil/sediment samples were collected across and perpendicular to 3 active meanders and an oxbow meander. Regression models using TOC and TOC combined with extractable iron and manganese results were determined to be the best fitting statistical models of microbial DNA (via 16S rRNA gene analysis). Fitting these models to observations in both contaminated and natural floodplain deposits, and their associated alluvial aquifers, demonstrates the broad applicability of the geochemical indicator based approach. - Highlights: • Biogeochemical characterization of alluvial floodplain soils and sediments was performed to investigate parameters that may indicate microbial hot spot formation. • A correlation between geochemical parameters (total organic carbon and

  8. Using geochemical indicators to distinguish high biogeochemical activity in floodplain soils and sediments

    International Nuclear Information System (INIS)

    Kenwell, Amy; Navarre-Sitchler, Alexis; Prugue, Rodrigo; Spear, John R.; Hering, Amanda S.; Maxwell, Reed M.; Carroll, Rosemary W.H.; Williams, Kenneth H.

    2016-01-01

    A better understanding of how microbial communities interact with their surroundings in physically and chemically heterogeneous subsurface environments will lead to improved quantification of biogeochemical reactions and associated nutrient cycling. This study develops a methodology to predict potential elevated rates of biogeochemical activity (microbial “hotspots”) in subsurface environments by correlating microbial DNA and aspects of the community structure with the spatial distribution of geochemical indicators in subsurface sediments. Multiple linear regression models of simulated precipitation leachate, HCl and hydroxylamine extractable iron and manganese, total organic carbon (TOC), and microbial community structure were used to identify sample characteristics indicative of biogeochemical hotspots within fluvially-derived aquifer sediments and overlying soils. The method has been applied to (a) alluvial materials collected at a former uranium mill site near Rifle, Colorado and (b) relatively undisturbed floodplain deposits (soils and sediments) collected along the East River near Crested Butte, Colorado. At Rifle, 16 alluvial samples were taken from 8 sediment cores, and at the East River, 46 soil/sediment samples were collected across and perpendicular to 3 active meanders and an oxbow meander. Regression models using TOC and TOC combined with extractable iron and manganese results were determined to be the best fitting statistical models of microbial DNA (via 16S rRNA gene analysis). Fitting these models to observations in both contaminated and natural floodplain deposits, and their associated alluvial aquifers, demonstrates the broad applicability of the geochemical indicator based approach. - Highlights: • Biogeochemical characterization of alluvial floodplain soils and sediments was performed to investigate parameters that may indicate microbial hot spot formation. • A correlation between geochemical parameters (total organic carbon and

  9. Simulation and Statistical Inference of Stochastic Reaction Networks with Applications to Epidemic Models

    KAUST Repository

    Moraes, Alvaro

    2015-01-01

    Networks (SRNs), that are intended to describe the time evolution of interacting particle systems where one particle interacts with the others through a finite set of reaction channels. SRNs have been mainly developed to model biochemical reactions

  10. Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

    Science.gov (United States)

    Wang, Ting; Plecháč, Petr

    2017-12-01

    Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

  11. Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis.

    Science.gov (United States)

    Wang, Ting; Plecháč, Petr

    2017-12-21

    Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

  12. Global exponential stability of fuzzy cellular neural networks with delays and reaction-diffusion terms

    International Nuclear Information System (INIS)

    Wang Jian; Lu Junguo

    2008-01-01

    In this paper, we study the global exponential stability of fuzzy cellular neural networks with delays and reaction-diffusion terms. By constructing a suitable Lyapunov functional and utilizing some inequality techniques, we obtain a sufficient condition for the uniqueness and global exponential stability of the equilibrium solution for a class of fuzzy cellular neural networks with delays and reaction-diffusion terms. The result imposes constraint conditions on the network parameters independently of the delay parameter. The result is also easy to check and plays an important role in the design and application of globally exponentially stable fuzzy neural circuits

  13. Ecotoxicological, ecophysiological and biogeochemical fundamentals of risk assessment

    International Nuclear Information System (INIS)

    Bashkin, V.; Evstafjeva, E.

    1995-01-01

    A quantitative risk assessment (RA) for complex influence of different factors in heavy polluted regions is possible to carry out only on a basis of determination of various links of biogeochemical trophical chains and analysis of the whole biogeochemical structure of the region under study. As an integrative assessment, the human adaptability should be chosen because the majority of trophical chains are closed by man. The given integrative criteria includes biogeochemical, ecophysiological and ecotoxicological assessment of risk factors. Consequently, ecological-biogeochemical regionalization, ecophysiological and ecotoxicological monitoring of human population health are the important approaches to RA. These criteria should be conjugated with LCA of various industrial and agricultural products. At the ultimate degree, the given approaches are needed for areas where traditional pollutants (heavy metals, POPS, pesticides, fertilizers) are enforced sharply by radioactive pollution. Due to the complex influence of pollutants, it is impossible to use individual guidelines. For RA of these complex pollutants, the methods of human adaptability assessment to a polluted environment have to be carried out. These methods include biogeochemical, ecotoxicological and ecophysiological analysis of risk factors as well as quantitative uncertainty analysis. Furthermore, the modern statistical methods such as correlative graphs etc., have to be used for quantitative assessment of human adaptability to complex influence of pollutants. The results obtained in the Chernobyl region have shown the acceptability of suggested methods

  14. Searching for Biogeochemical Cycles on Mars

    Science.gov (United States)

    DesMarais, David J.

    1997-01-01

    The search for life on Mars clearly benefits from a rigorous, yet broad, definition of life that compels us to consider all possible lines of evidence for a martian biosphere. Recent studies in microbial ecology illustrate that the classic definition of life should be expanded beyond the traditional definition of a living cell. The traditional defining characteristics of life are threefold. First, life is capable of metabolism, that is, it performs chemical reactions that utilize energy and also synthesize its cellular constituents. Second, life is capable of self-replication. Third, life can evolve in order to adapt to environmental changes. An expanded, ecological definition of life also recognizes that life is a community of organisms that must interact with their nonliving environment through processes called biogeochemical cycles. This regenerative processing maintains, in an aqueous conditions, a dependable supply of nutrients and energy for growth. In turn, life can significantly affect those processes that control the exchange of materials between the atmosphere, ocean, and upper crust. Because metabolic processes interact directly with the environment, they can alter their surroundings and thus leave behind evidence of life. For example, organic matter is produced from single-carbon-atom precursors for the biosynthesis of cellular constituents. This leads to a reservoir of reduced carbon in sediments that, in turn, can affect the oxidation state of the atmosphere. The harvesting of chemical energy for metabolism often employs oxidation-reduction reactions that can alter the chemistry and oxidation state of the redox-sensitive elements carbon, sulfur, nitrogen, iron, and manganese. Have there ever been biogeochemical cycles on Mars? Certain key planetary processes can offer clues. Active volcanism provides reduced chemical species that biota can use for organic synthesis. Volcanic carbon dioxide and methane can serve as greenhouse gases. Thus the

  15. Disturbance decouples biogeochemical cycles across forests of the southeastern US

    Science.gov (United States)

    Ashley D. Keiser; Jennifer D. Knoepp; Mark A. Bradford

    2016-01-01

    Biogeochemical cycles are inherently linked through the stoichiometric demands of the organisms that cycle the elements. Landscape disturbance can alter element availability and thus the rates of biogeochemical cycling. Nitrification is a fundamental biogeochemical process positively related to plant productivity and nitrogen loss from soils to aquatic systems, and the...

  16. Event-triggered synchronization for reaction-diffusion complex networks via random sampling

    Science.gov (United States)

    Dong, Tao; Wang, Aijuan; Zhu, Huiyun; Liao, Xiaofeng

    2018-04-01

    In this paper, the synchronization problem of the reaction-diffusion complex networks (RDCNs) with Dirichlet boundary conditions is considered, where the data is sampled randomly. An event-triggered controller based on the sampled data is proposed, which can reduce the number of controller and the communication load. Under this strategy, the synchronization problem of the diffusion complex network is equivalently converted to the stability of a of reaction-diffusion complex dynamical systems with time delay. By using the matrix inequality technique and Lyapunov method, the synchronization conditions of the RDCNs are derived, which are dependent on the diffusion term. Moreover, it is found the proposed control strategy can get rid of the Zeno behavior naturally. Finally, a numerical example is given to verify the obtained results.

  17. Switching dynamics in reaction networks induced by molecular discreteness

    International Nuclear Information System (INIS)

    Togashi, Yuichi; Kaneko, Kunihiko

    2007-01-01

    To study the fluctuations and dynamics in chemical reaction processes, stochastic differential equations based on the rate equation involving chemical concentrations are often adopted. When the number of molecules is very small, however, the discreteness in the number of molecules cannot be neglected since the number of molecules must be an integer. This discreteness can be important in biochemical reactions, where the total number of molecules is not significantly larger than the number of chemical species. To elucidate the effects of such discreteness, we study autocatalytic reaction systems comprising several chemical species through stochastic particle simulations. The generation of novel states is observed; it is caused by the extinction of some molecular species due to the discreteness in their number. We demonstrate that the reaction dynamics are switched by a single molecule, which leads to the reconstruction of the acting network structure. We also show the strong dependence of the chemical concentrations on the system size, which is caused by transitions to discreteness-induced novel states

  18. Adaptive exponential synchronization of delayed neural networks with reaction-diffusion terms

    International Nuclear Information System (INIS)

    Sheng Li; Yang Huizhong; Lou Xuyang

    2009-01-01

    This paper presents an exponential synchronization scheme for a class of neural networks with time-varying and distributed delays and reaction-diffusion terms. An adaptive synchronization controller is derived to achieve the exponential synchronization of the drive-response structure of neural networks by using the Lyapunov stability theory. At the same time, the update laws of parameters are proposed to guarantee the synchronization of delayed neural networks with all parameters unknown. It is shown that the approaches developed here extend and improve the ideas presented in recent literatures.

  19. Tidal Pumping-Induced Nutrients Dynamics and Biogeochemical Implications in an Intertidal Aquifer

    Science.gov (United States)

    Liu, Yi; Jiao, Jiu Jimmy; Liang, Wenzhao; Luo, Xin

    2017-12-01

    Tidal pumping is a major driving force affecting water exchange between land and sea, biogeochemical reactions in the intertidal aquifer, and nutrient loading to the sea. At a sandy beach of Tolo Harbour, Hong Kong, the nutrient (NH4+, NO2-, NO3-, and PO43-) dynamic in coastal groundwater mixing zone (CGMZ) is found to be fluctuated with tidal oscillation. Nutrient dynamic is mainly controlled by tidal pumping-induced organic matter that serves as a reagent of remineralization in the aquifer. NH4+, NO2-, and PO43- are positively correlated with salinity. Both NH4+ and PO43- have negative correlations with oxidation/reduction potential. NH4+ is the major dissolved inorganic nitrogen species in CGMZ. The adsorption of PO43- onto iron oxides occurs at the deep transition zone with a salinity of 5-10 practical salinity unit (psu), and intensive N-loss occurs in near-surface area with a salinity of 10-25 psu. The biogeochemical reactions, producing PO43- and consuming NH4+, are synergistic effect of remineralization-nitrification-denitrification. In CGMZ, the annual NH4+ loss is estimated to be 4.32 × 105 mol, while the minimum annual PO43- production is estimated to be 2.55 × 104 mol. Applying these rates to the entire Tolo Harbour, the annual NH4+ input to the harbor through the remineralization of organic matters is estimated to be 1.02 × 107 mol. The annual NH4+ loss via nitrification is 1.32 × 107 mol, and the annual PO43- production is 7.76 × 105 mol.

  20. International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Otsuka, Naohiko; Dunaeva, Svetlana

    2010-11-01

    The activities of fourteen nuclear data centres are summarized, and their cooperation under the auspices of the International Atomic Energy Agency is described. Each of the centres provides coverage for different geographical zones and/or specific types of nuclear data, thus together providing a complete service for users worldwide. The International Network of Nuclear Reaction Data Centres (NRDC) was established with the objective of providing nuclear physics databases that are required for nuclear technology (encompassing energy and non-energy applications) by coordinating the collection, compilation and dissemination of nuclear data on an international scale. (author)

  1. Diel biogeochemical processes in terrestrial waters

    Science.gov (United States)

    Nimick, David A.; Gammons, Christopher H.

    2011-01-01

    Many biogeochemical processes in rivers and lakes respond to the solar photocycle and produce persistent patterns of measureable phenomena that exhibit a day–night, or 24-h, cycle. Despite a large body of recent literature, the mechanisms responsible for these diel fluctuations are widely debated, with a growing consensus that combinations of physical, chemical, and biological processes are involved. These processes include streamflow variation, photosynthesis and respiration, plant assimilation, and reactions involving photochemistry, adsorption and desorption, and mineral precipitation and dissolution. Diel changes in streamflow and water properties such as temperature, pH, and dissolved oxygen concentration have been widely recognized, and recently, diel studies have focused more widely by considering other constituents such as dissolved and particulate trace metals, metalloids, rare earth elements, mercury, organic matter, dissolved inorganic carbon (DIC), and nutrients. The details of many diel processes are being studied using stable isotopes, which also can exhibit diel cycles in response to microbial metabolism, photosynthesis and respiration, or changes in phase, speciation, or redox state. In addition, secondary effects that diel cycles might have, for example, on biota or in the hyporheic zone are beginning to be considered.This special issue is composed primarily of papers presented at the topical session “Diurnal Biogeochemical Processes in Rivers, Lakes, and Shallow Groundwater” held at the annual meeting of the Geological Society of America in October 2009 in Portland, Oregon. This session was organized because many of the growing number of diel studies have addressed just a small part of the full range of diel cycling phenomena found in rivers and lakes. This limited focus is understandable because (1) fundamental aspects of many diel processes are poorly understood and require detailed study, (2) the interests and expertise of individual

  2. HSimulator: Hybrid Stochastic/Deterministic Simulation of Biochemical Reaction Networks

    Directory of Open Access Journals (Sweden)

    Luca Marchetti

    2017-01-01

    Full Text Available HSimulator is a multithread simulator for mass-action biochemical reaction systems placed in a well-mixed environment. HSimulator provides optimized implementation of a set of widespread state-of-the-art stochastic, deterministic, and hybrid simulation strategies including the first publicly available implementation of the Hybrid Rejection-based Stochastic Simulation Algorithm (HRSSA. HRSSA, the fastest hybrid algorithm to date, allows for an efficient simulation of the models while ensuring the exact simulation of a subset of the reaction network modeling slow reactions. Benchmarks show that HSimulator is often considerably faster than the other considered simulators. The software, running on Java v6.0 or higher, offers a simulation GUI for modeling and visually exploring biological processes and a Javadoc-documented Java library to support the development of custom applications. HSimulator is released under the COSBI Shared Source license agreement (COSBI-SSLA.

  3. Variable elimination in chemical reaction networks with mass-action kinetics

    DEFF Research Database (Denmark)

    Feliu, Elisenda; Wiuf, C.

    2012-01-01

    We consider chemical reaction networks taken with mass-action kinetics. The steady states of such a system are solutions to a system of polynomial equations. Even for small systems the task of finding the solutions is daunting. We develop an algebraic framework and procedure for linear elimination...

  4. Biogeochemical Coupling of Fe and Tc Speciation in Subsurface Sediments: Implications to Long-Term Tc Immobilization

    International Nuclear Information System (INIS)

    Jim K. Fredrickson; C. I. Steefel; R. K. Kukkadapu; S. M. Heald

    2006-01-01

    The project has been focused on biochemical processes in subsurface sediments involving Fe that control the valence state, solubility, and effective mobility of 99Tc. Our goal has been to understand the Tc biogeochemistry as it may occur in suboxic and biostimulated subsurface environments. Two objectives have been pursued: (1) To determine the relative reaction rates of 99Tc(VII)O2(aq) with metal reducing bacteria and biogenic Fe(II); and to characterize the identity, structure, and molecular speciation of Tc(IV) products formed through reaction with both biotic and abiotic reductants. (2) To quantify the biogeochemical factors controlling the reaction rate of O2 with Tc(IV)O2?nH2O in sediment resulting from the direct enzymatic reduction of Tc(VII) by DIRB and/or the reaction of Tc(VII) with the various types of biogenic Fe(II) produced by DIRB

  5. What sea-ice biogeochemical modellers need from observers

    OpenAIRE

    Steiner, Nadja; Deal, Clara; Lannuzel, Delphine; Lavoie, Diane; Massonnet, François; Miller, Lisa A.; Moreau, Sebastien; Popova, Ekaterina; Stefels, Jacqueline; Tedesco, Letizia

    2016-01-01

    Abstract Numerical models can be a powerful tool helping to understand the role biogeochemical processes play in local and global systems and how this role may be altered in a changing climate. With respect to sea-ice biogeochemical models, our knowledge is severely limited by our poor confidence in numerical model parameterisations representing those processes. Improving model parameterisations requires communication between observers and modellers to guide model development and improve the ...

  6. Designing a high-frequency nutrient and biogeochemical monitoring network for the Sacramento–San Joaquin Delta, northern California

    Science.gov (United States)

    Bergamaschi, Brian A.; Downing, Bryan D.; Kraus, Tamara E.C.; Pellerin, Brian A.

    2017-07-11

    assessments. Finally, it presents numerous examples of how HF measurements are currently (2017) being used in the Delta to examine how nutrients and nutrient cycling are related to aquatic habitat conditions.The second report in the series (Downing and others, 2017) summarizes information about HF nutrient and associated biogeochemical monitoring in the north Delta. The report synthesizes data available from the nutrient and water quality monitoring network currently (2017) operated by the U.S. Geological Survey in this ecologically important region of the Delta. In the report, we present and discuss the available data at various timescales—first at the monthly, seasonal, and inter-annual timescales; and, second, for comparison, at the tidal and event timescales. As expected, we determined that there is substantial variability in nitrate concentrations at short timescales, such as within a few hours, but also significant variability at longer timescales such as months or years. This high variability affects calculation of fluxes and loads, indicating that HF monitoring is necessary for understanding and assessing flux-based processes and outcomes in Delta tidal environments.

  7. An introduction to high-frequency nutrient and biogeochemical monitoring for the Sacramento–San Joaquin Delta, northern California

    Science.gov (United States)

    Kraus, Tamara E.C.; Bergamaschi, Brian A.; Downing, Bryan D.

    2017-07-11

    Executive SummaryThis report is the first in a series of three reports that provide information about high-frequency (HF) nutrient and biogeochemical monitoring in the Sacramento–San Joaquin Delta of northern California (Delta). This first report provides an introduction to the reasons for and fundamental concepts behind collecting HF measurements, and describes the benefits associated with a real-time, continuous, HF, multi-parameter water quality monitoring station network that is co-located with flow stations. It then provides examples of how HF nutrient measurements have improved our understating of nutrient sources and cycling in aquatic systems worldwide, followed by specific examples from the Delta. These examples describe the ways in which HF instrumentation may be used for both fixed-station and spatial assessments. The overall intent of this document is to describe how HF measurements currently (2017) are being used in the Delta to examine the relationship between nutrient concentrations, nutrient cycling, and aquatic habitat conditions.The second report in the series (Downing and others, 2017) summarizes information about HF nutrient and associated biogeochemical monitoring in the northern Delta. The report synthesizes data available from the nutrient and water quality monitoring network currently operated by the U.S. Geological Survey in this ecologically important region of the Delta. In the report, we present and discuss the available data at various timescales—first, at the monthly, seasonal, and inter-annual timescales; and, second, for comparison, at the tidal and event (for example, storms, reservoir releases, phytoplankton blooms) timescales. As expected, we determined that there is substantial variability in nitrate concentrations at short timescales within hours, but also significant variability at longer timescales such as months or years. This multi-scale, high variability affects calculation of fluxes and loads, indicating that HF

  8. The Forward-Reverse Algorithm for Stochastic Reaction Networks

    KAUST Repository

    Bayer, Christian

    2015-01-07

    In this work, we present an extension of the forward-reverse algorithm by Bayer and Schoenmakers [2] to the context of stochastic reaction networks (SRNs). We then apply this bridge-generation technique to the statistical inference problem of approximating the reaction coefficients based on discretely observed data. To this end, we introduce a two-phase iterative inference method in which we solve a set of deterministic optimization problems where the SRNs are replaced by the classical ODE rates; then, during the second phase, the Monte Carlo version of the EM algorithm is applied starting from the output of the previous phase. Starting from a set of over-dispersed seeds, the output of our two-phase method is a cluster of maximum likelihood estimates obtained by using convergence assessment techniques from the theory of Markov chain Monte Carlo.

  9. Identification of alterations in the Jacobian of biochemical reaction networks from steady state covariance data at two conditions.

    Science.gov (United States)

    Kügler, Philipp; Yang, Wei

    2014-06-01

    Model building of biochemical reaction networks typically involves experiments in which changes in the behavior due to natural or experimental perturbations are observed. Computational models of reaction networks are also used in a systems biology approach to study how transitions from a healthy to a diseased state result from changes in genetic or environmental conditions. In this paper we consider the nonlinear inverse problem of inferring information about the Jacobian of a Langevin type network model from covariance data of steady state concentrations associated to two different experimental conditions. Under idealized assumptions on the Langevin fluctuation matrices we prove that relative alterations in the network Jacobian can be uniquely identified when comparing the two data sets. Based on this result and the premise that alteration is locally confined to separable parts due to network modularity we suggest a computational approach using hybrid stochastic-deterministic optimization for the detection of perturbations in the network Jacobian using the sparsity promoting effect of [Formula: see text]-penalization. Our approach is illustrated by means of published metabolomic and signaling reaction networks.

  10. HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

    International Nuclear Information System (INIS)

    Marchetti, Luca; Priami, Corrado; Thanh, Vo Hong

    2016-01-01

    This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

  11. HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

    Energy Technology Data Exchange (ETDEWEB)

    Marchetti, Luca, E-mail: marchetti@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy); Priami, Corrado, E-mail: priami@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy); University of Trento, Department of Mathematics (Italy); Thanh, Vo Hong, E-mail: vo@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy)

    2016-07-15

    This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

  12. Ecotoxicological, ecophysiological, and biogeochemical fundamentals of risk assessment

    International Nuclear Information System (INIS)

    Bashkin, V.N.; Kozlov, M.Ya.; Evstafjeva, E.V.

    1993-01-01

    Risk assessment (RA) influenced by different factors in radionuclide polluted regions is carried out by determining the biogeochemical structure of a region. Consequently, ecological-biogeochemical regionalization, ecotoxicological and ecophysiological monitoring of human population health are the important approach to RA. These criteria should conjugate with LCA of various industrial and agricultural products. Given fundamentals and approaches are needed for areas where traditional pollutants (heavy metals, pesticides, fertilizers, POPs etc) are enforced sharply by radioactive pollution. For RA of these complex pollutants, the methods of human adaptability to a polluted environment have been carried out. These techniques include biogeochemical, ecotoxicological, and ecophysiological analyses of risk factors as well as quantitative analysis of uncertainties using expert-modeling systems. Furthermore, the modern statistical methods are used for quantitative assessment of human adaptability to radioactive and nonradioactive pollutants. The results obtained in Chernobyl regions show the acceptability of these methods for risk assessment

  13. Biogeochemical provinces in the global ocean based on phytoplankton growth limitation

    Science.gov (United States)

    Hashioka, T.; Hirata, T.; Aita, M. N.; Chiba, S.

    2016-02-01

    The biogeochemical province is one of the useful concepts for the comprehensive understanding of regional differences of the marine ecosystem. Various biogeochemical provinces for lower-trophic level ecosystem have been proposed using a similarity-based classification of seasonal variations of chl-a concentration typified by Longhurst 1995 and 2006. Such categorizations well capture the regional differences of seasonality as "total phytoplankton". However, background biogeochemical mechanism to characterize the province boundary is not clear. Namely, the dominant phytoplankton group is different among regions and seasons, and their physiological characteristics are significantly different among groups. Recently some pieces of new biogeochemical information are available. One is an estimation of phytoplankton community structure from satellite observation, and it makes clear the key phytoplankton type in each region. Another is an estimation of limitation factors for phytoplankton growth (e.g., nutrients, temperature, light) in each region from modeling studies. In this study, we propose new biogeochemical provinces as a combination between the dominance of phytoplankton (i.e., diatoms, nano-, pico-phytoplankton or coexistence of two/three types) and their growth limitation factors (particularly we focused on nutrient limitation; N, P, Si or Fe). In this combination, we classified the global ocean into 23 biogeochemical provinces. The result suggests that even if the same type of phytoplankton dominates, the background mechanism could be different among regions. On the contrary, even if the regions geographically separate, the background mechanism could be similar among regions. This is important to understand that region/boundary does respond to environmental change. This biogeochemical province is useful for identification of key areas for future observation.

  14. Critical regimes driven by recurrent mobility patterns of reaction-diffusion processes in networks

    Science.gov (United States)

    Gómez-Gardeñes, J.; Soriano-Paños, D.; Arenas, A.

    2018-04-01

    Reaction-diffusion processes1 have been widely used to study dynamical processes in epidemics2-4 and ecology5 in networked metapopulations. In the context of epidemics6, reaction processes are understood as contagions within each subpopulation (patch), while diffusion represents the mobility of individuals between patches. Recently, the characteristics of human mobility7, such as its recurrent nature, have been proven crucial to understand the phase transition to endemic epidemic states8,9. Here, by developing a framework able to cope with the elementary epidemic processes, the spatial distribution of populations and the commuting mobility patterns, we discover three different critical regimes of the epidemic incidence as a function of these parameters. Interestingly, we reveal a regime of the reaction-diffussion process in which, counter-intuitively, mobility is detrimental to the spread of disease. We analytically determine the precise conditions for the emergence of any of the three possible critical regimes in real and synthetic networks.

  15. Traveling and Pinned Fronts in Bistable Reaction-Diffusion Systems on Networks

    Science.gov (United States)

    Kouvaris, Nikos E.; Kori, Hiroshi; Mikhailov, Alexander S.

    2012-01-01

    Traveling fronts and stationary localized patterns in bistable reaction-diffusion systems have been broadly studied for classical continuous media and regular lattices. Analogs of such non-equilibrium patterns are also possible in networks. Here, we consider traveling and stationary patterns in bistable one-component systems on random Erdös-Rényi, scale-free and hierarchical tree networks. As revealed through numerical simulations, traveling fronts exist in network-organized systems. They represent waves of transition from one stable state into another, spreading over the entire network. The fronts can furthermore be pinned, thus forming stationary structures. While pinning of fronts has previously been considered for chains of diffusively coupled bistable elements, the network architecture brings about significant differences. An important role is played by the degree (the number of connections) of a node. For regular trees with a fixed branching factor, the pinning conditions are analytically determined. For large Erdös-Rényi and scale-free networks, the mean-field theory for stationary patterns is constructed. PMID:23028746

  16. Reduced linear noise approximation for biochemical reaction networks with time-scale separation: The stochastic tQSSA+

    Science.gov (United States)

    Herath, Narmada; Del Vecchio, Domitilla

    2018-03-01

    Biochemical reaction networks often involve reactions that take place on different time scales, giving rise to "slow" and "fast" system variables. This property is widely used in the analysis of systems to obtain dynamical models with reduced dimensions. In this paper, we consider stochastic dynamics of biochemical reaction networks modeled using the Linear Noise Approximation (LNA). Under time-scale separation conditions, we obtain a reduced-order LNA that approximates both the slow and fast variables in the system. We mathematically prove that the first and second moments of this reduced-order model converge to those of the full system as the time-scale separation becomes large. These mathematical results, in particular, provide a rigorous justification to the accuracy of LNA models derived using the stochastic total quasi-steady state approximation (tQSSA). Since, in contrast to the stochastic tQSSA, our reduced-order model also provides approximations for the fast variable stochastic properties, we term our method the "stochastic tQSSA+". Finally, we demonstrate the application of our approach on two biochemical network motifs found in gene-regulatory and signal transduction networks.

  17. Evaluation of the transport matrix method for simulation of ocean biogeochemical tracers

    Science.gov (United States)

    Kvale, Karin F.; Khatiwala, Samar; Dietze, Heiner; Kriest, Iris; Oschlies, Andreas

    2017-06-01

    Conventional integration of Earth system and ocean models can accrue considerable computational expenses, particularly for marine biogeochemical applications. Offline numerical schemes in which only the biogeochemical tracers are time stepped and transported using a pre-computed circulation field can substantially reduce the burden and are thus an attractive alternative. One such scheme is the transport matrix method (TMM), which represents tracer transport as a sequence of sparse matrix-vector products that can be performed efficiently on distributed-memory computers. While the TMM has been used for a variety of geochemical and biogeochemical studies, to date the resulting solutions have not been comprehensively assessed against their online counterparts. Here, we present a detailed comparison of the two. It is based on simulations of the state-of-the-art biogeochemical sub-model embedded within the widely used coarse-resolution University of Victoria Earth System Climate Model (UVic ESCM). The default, non-linear advection scheme was first replaced with a linear, third-order upwind-biased advection scheme to satisfy the linearity requirement of the TMM. Transport matrices were extracted from an equilibrium run of the physical model and subsequently used to integrate the biogeochemical model offline to equilibrium. The identical biogeochemical model was also run online. Our simulations show that offline integration introduces some bias to biogeochemical quantities through the omission of the polar filtering used in UVic ESCM and in the offline application of time-dependent forcing fields, with high latitudes showing the largest differences with respect to the online model. Differences in other regions and in the seasonality of nutrients and phytoplankton distributions are found to be relatively minor, giving confidence that the TMM is a reliable tool for offline integration of complex biogeochemical models. Moreover, while UVic ESCM is a serial code, the TMM can

  18. Doubly Periodic Traveling Waves in a Cellular Neural Network with Linear Reaction

    Directory of Open Access Journals (Sweden)

    Lin JianJhong

    2009-01-01

    Full Text Available Szekeley observed that the dynamic pattern of the locomotion of salamanders can be explained by periodic vector sequences generated by logical neural networks. Such sequences can mathematically be described by "doubly periodic traveling waves" and therefore it is of interest to propose dynamic models that may produce such waves. One such dynamic network model is built here based on reaction-diffusion principles and a complete discussion is given for the existence of doubly periodic waves as outputs. Since there are 2 parameters in our model and 4 a priori unknown parameters involved in our search of solutions, our results are nontrivial. The reaction term in our model is a linear function and hence our results can also be interpreted as existence criteria for solutions of a nontrivial linear problem depending on 6 parameters.

  19. Stability analysis of impulsive fuzzy cellular neural networks with distributed delays and reaction-diffusion terms

    International Nuclear Information System (INIS)

    Li Zuoan; Li Kelin

    2009-01-01

    In this paper, we investigate a class of impulsive fuzzy cellular neural networks with distributed delays and reaction-diffusion terms. By employing the delay differential inequality with impulsive initial conditions and M-matrix theory, we find some sufficient conditions ensuring the existence, uniqueness and global exponential stability of equilibrium point for impulsive fuzzy cellular neural networks with distributed delays and reaction-diffusion terms. In particular, the estimate of the exponential converging index is also provided, which depends on the system parameters. An example is given to show the effectiveness of the results obtained here.

  20. On the rejection-based algorithm for simulation and analysis of large-scale reaction networks

    Energy Technology Data Exchange (ETDEWEB)

    Thanh, Vo Hong, E-mail: vo@cosbi.eu [The Microsoft Research-University of Trento Centre for Computational and Systems Biology, Piazza Manifattura 1, Rovereto 38068 (Italy); Zunino, Roberto, E-mail: roberto.zunino@unitn.it [Department of Mathematics, University of Trento, Trento (Italy); Priami, Corrado, E-mail: priami@cosbi.eu [The Microsoft Research-University of Trento Centre for Computational and Systems Biology, Piazza Manifattura 1, Rovereto 38068 (Italy); Department of Mathematics, University of Trento, Trento (Italy)

    2015-06-28

    Stochastic simulation for in silico studies of large biochemical networks requires a great amount of computational time. We recently proposed a new exact simulation algorithm, called the rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)], to improve simulation performance by postponing and collapsing as much as possible the propensity updates. In this paper, we analyze the performance of this algorithm in detail, and improve it for simulating large-scale biochemical reaction networks. We also present a new algorithm, called simultaneous RSSA (SRSSA), which generates many independent trajectories simultaneously for the analysis of the biochemical behavior. SRSSA improves simulation performance by utilizing a single data structure across simulations to select reaction firings and forming trajectories. The memory requirement for building and storing the data structure is thus independent of the number of trajectories. The updating of the data structure when needed is performed collectively in a single operation across the simulations. The trajectories generated by SRSSA are exact and independent of each other by exploiting the rejection-based mechanism. We test our new improvement on real biological systems with a wide range of reaction networks to demonstrate its applicability and efficiency.

  1. Impact parameter determination for 40Ca + 40Ca reactions using a neural network

    International Nuclear Information System (INIS)

    Haddad, F.; Hagel, K.; Li, J.; Mdeiwayeh, N.; Natowitz, J.B.; Wada, R.; Xiao, B.; David, C.; Freslier, M.; Aichelin, J.

    1995-01-01

    A neural network is used for the impact parameter determination in 40 Ca + 40 Ca reactions at energies between 35 and 70 AMeV. A special attention is devoted to the effect of experimental constraints such as the detection efficiency. An overall improvement of the impact parameter determination of 25% is obtained with the neural network. The neural network technique is then used in the analysis of the Ca+Ca data at 35 AMeV and allows separation of three different class of events among the selected 'complete' events. (authors). 8 refs., 5 figs

  2. On the graph and systems analysis of reversible chemical reaction networks with mass action kinetics

    NARCIS (Netherlands)

    Rao, Shodhan; Jayawardhana, Bayu; Schaft, Arjan van der

    2012-01-01

    Motivated by the recent progresses on the interplay between the graph theory and systems theory, we revisit the analysis of reversible chemical reaction networks described by mass action kinetics by reformulating it using the graph knowledge of the underlying networks. Based on this formulation, we

  3. Biogeochemical cycling in the Taiwan Strait

    Digital Repository Service at National Institute of Oceanography (India)

    Naik, H.; Chen, C-T.A.

    Based on repeat observations made during 2001-2003 along two transects in the Taiwan Strait this study aims at understanding factors controlling primary productivity with an emphasis on biogeochemical cycling of nitrogen, the major bio...

  4. Report on the IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Forrest, R.; Dunaeva, S.; Otsuka, N.

    2010-07-01

    This report summarizes the IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting), held at the Japan Nuclear Reaction Data Centre, Hokkaido University, Sapporo, Japan, from 20 - 23 April 2010. The meeting was attended by 27 participants from 12 cooperating data centres of seven Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, the lists of working papers and presentations presented at the meeting. This report summarizes the IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting), held at the Japan Nuclear Reaction Data Centre, Hokkaido University, Sapporo, Japan, from 20 - 23 April 2010. The meeting was attended by 27 participants from 12 cooperating data centres of seven Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, the lists of working papers and presentations presented at the meeting. (author)

  5. Variable elimination in post-translational modification reaction networks with mass-action kinetics

    DEFF Research Database (Denmark)

    Feliu, Elisenda; Wiuf, Carsten

    2013-01-01

    We define a subclass of chemical reaction networks called post-translational modification systems. Important biological examples of such systems include MAPK cascades and two-component systems which are well-studied experimentally as well as theoretically. The steady states of such a system...

  6. Noise-Induced Modulation of the Relaxation Kinetics around a Non-Equilibrium Steady State of Non-Linear Chemical Reaction Networks

    OpenAIRE

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-01

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confi...

  7. Stationary patterns in star networks of bistable units: Theory and application to chemical reactions.

    Science.gov (United States)

    Kouvaris, Nikos E; Sebek, Michael; Iribarne, Albert; Díaz-Guilera, Albert; Kiss, István Z

    2017-04-01

    We present theoretical and experimental studies on pattern formation with bistable dynamical units coupled in a star network configuration. By applying a localized perturbation to the central or the peripheral elements, we demonstrate the subsequent spreading, pinning, or retraction of the activations; such analysis enables the characterization of the formation of stationary patterns of localized activity. The results are interpreted with a theoretical analysis of a simplified bistable reaction-diffusion model. Weak coupling results in trivial pinned states where the activation cannot propagate. At strong coupling, a uniform state is expected with active or inactive elements at small or large degree networks, respectively. A nontrivial stationary spatial pattern, corresponding to an activation pinning, is predicted to occur at an intermediate number of peripheral elements and at intermediate coupling strengths, where the central activation of the network is pinned, but the peripheral activation propagates toward the center. The results are confirmed in experiments with star networks of bistable electrochemical reactions. The experiments confirm the existence of the stationary spatial patterns and the dependence of coupling strength on the number of peripheral elements for transitions between pinned and retreating or spreading fronts in forced network configurations (where the central or periphery elements are forced to maintain their states).

  8. Network analysis reveals multiscale controls on streamwater chemistry

    Science.gov (United States)

    Kevin J. McGuire; Christian E. Torgersen; Gene E. Likens; Donald C. Buso; Winsor H. Lowe; Scott W. Bailey

    2014-01-01

    By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in...

  9. Biogeochemical interactions between of coal mine water and gas well cement

    Science.gov (United States)

    Gulliver, D. M.; Gardiner, J. B.; Kutchko, B. G.; Hakala, A.; Spaulding, R.; Tkach, M. K.; Ross, D.

    2017-12-01

    Unconventional natural gas wells drilled in Northern Appalachia often pass through abandoned coal mines before reaching the Marcellus or Utica formations. Biogeochemical interactions between coal mine waters and gas well cements have the potential to alter the cement and compromise its sealing integrity. This study investigates the mineralogical, geochemical, and microbial changes of cement cores exposed to natural coal mine waters. Static reactors with Class H Portland cement cores and water samples from an abandoned bituminous Pittsburgh coal mine simulated the cement-fluid interactions at relevant temperature for time periods of 1, 2, 4, and 6 weeks. Fluids were analyzed for cation and anion concentrations and extracted DNA was analyzed by 16S rRNA gene sequencing and shotgun sequencing. Cement core material was evaluated via scanning electron microscope. Results suggest that the sampled coal mine water altered the permeability and matrix mineralogy of the cement cores. Scanning electron microscope images display an increase in mineral precipitates inside the cement matrix over the course of the experiment. Chemistry results from the reaction vessels' effluent waters display decreases in dissolved calcium, iron, silica, chloride, and sulfate. The microbial community decreased in diversity over the 6-week experiment, with Hydrogenophaga emerging as dominant. These results provide insight in the complex microbial-fluid-mineral interactions of these environments. This study begins to characterize the rarely documented biogeochemical impacts that coal waters may have on unconventional gas well integrity.

  10. Preface to: Indian Ocean biogeochemical processes and ecological variability

    Digital Repository Service at National Institute of Oceanography (India)

    Hood, R.R.; Naqvi, S.W.A.; Wiggert, J.D.

    monsoonal in fluence. The biogeochemical and ecological impacts of this complex physical forcing are not yet fully understood. The Indian Ocean is truly one of the last great frontiers of ocea- nographic research. In addition, it appears... to be particularly vulnerable to climate change and anthropogenic impacts, yet it has been more than a decade since the last coordinated international study of biogeochemical and ecological proc esses was undertaken in this region. To obtain a better un...

  11. Modeling stochasticity in biochemical reaction networks

    International Nuclear Information System (INIS)

    Constantino, P H; Vlysidis, M; Smadbeck, P; Kaznessis, Y N

    2016-01-01

    Small biomolecular systems are inherently stochastic. Indeed, fluctuations of molecular species are substantial in living organisms and may result in significant variation in cellular phenotypes. The chemical master equation (CME) is the most detailed mathematical model that can describe stochastic behaviors. However, because of its complexity the CME has been solved for only few, very small reaction networks. As a result, the contribution of CME-based approaches to biology has been very limited. In this review we discuss the approach of solving CME by a set of differential equations of probability moments, called moment equations. We present different approaches to produce and to solve these equations, emphasizing the use of factorial moments and the zero information entropy closure scheme. We also provide information on the stability analysis of stochastic systems. Finally, we speculate on the utility of CME-based modeling formalisms, especially in the context of synthetic biology efforts. (topical review)

  12. Hierarchical feedback modules and reaction hubs in cell signaling networks.

    Science.gov (United States)

    Xu, Jianfeng; Lan, Yueheng

    2015-01-01

    Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks.

  13. Hierarchical feedback modules and reaction hubs in cell signaling networks.

    Directory of Open Access Journals (Sweden)

    Jianfeng Xu

    Full Text Available Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks.

  14. Hierarchical Feedback Modules and Reaction Hubs in Cell Signaling Networks

    Science.gov (United States)

    Xu, Jianfeng; Lan, Yueheng

    2015-01-01

    Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks. PMID:25951347

  15. Global exponential stability of impulsive fuzzy cellular neural networks with mixed delays and reaction-diffusion terms

    International Nuclear Information System (INIS)

    Wang Xiaohu; Xu Daoyi

    2009-01-01

    In this paper, the global exponential stability of impulsive fuzzy cellular neural networks with mixed delays and reaction-diffusion terms is considered. By establishing an integro-differential inequality with impulsive initial condition and using the properties of M-cone and eigenspace of the spectral radius of nonnegative matrices, several new sufficient conditions are obtained to ensure the global exponential stability of the equilibrium point for fuzzy cellular neural networks with delays and reaction-diffusion terms. These results extend and improve the earlier publications. Two examples are given to illustrate the efficiency of the obtained results.

  16. A reaction-diffusion model of ROS-induced ROS release in a mitochondrial network.

    Directory of Open Access Journals (Sweden)

    Lufang Zhou

    2010-01-01

    Full Text Available Loss of mitochondrial function is a fundamental determinant of cell injury and death. In heart cells under metabolic stress, we have previously described how the abrupt collapse or oscillation of the mitochondrial energy state is synchronized across the mitochondrial network by local interactions dependent upon reactive oxygen species (ROS. Here, we develop a mathematical model of ROS-induced ROS release (RIRR based on reaction-diffusion (RD-RIRR in one- and two-dimensional mitochondrial networks. The nodes of the RD-RIRR network are comprised of models of individual mitochondria that include a mechanism of ROS-dependent oscillation based on the interplay between ROS production, transport, and scavenging; and incorporating the tricarboxylic acid (TCA cycle, oxidative phosphorylation, and Ca(2+ handling. Local mitochondrial interaction is mediated by superoxide (O2.- diffusion and the O2.(--dependent activation of an inner membrane anion channel (IMAC. In a 2D network composed of 500 mitochondria, model simulations reveal DeltaPsi(m depolarization waves similar to those observed when isolated guinea pig cardiomyocytes are subjected to a localized laser-flash or antioxidant depletion. The sensitivity of the propagation rate of the depolarization wave to O(2.- diffusion, production, and scavenging in the reaction-diffusion model is similar to that observed experimentally. In addition, we present novel experimental evidence, obtained in permeabilized cardiomyocytes, confirming that DeltaPsi(m depolarization is mediated specifically by O2.-. The present work demonstrates that the observed emergent macroscopic properties of the mitochondrial network can be reproduced in a reaction-diffusion model of RIRR. Moreover, the findings have uncovered a novel aspect of the synchronization mechanism, which is that clusters of mitochondria that are oscillating can entrain mitochondria that would otherwise display stable dynamics. The work identifies the

  17. An Efficient Forward-Reverse EM Algorithm for Statistical Inference in Stochastic Reaction Networks

    KAUST Repository

    Bayer, Christian; Moraes, Alvaro; Tempone, Raul; Vilanova, Pedro

    2016-01-01

    In this work [1], we present an extension of the forward-reverse algorithm by Bayer and Schoenmakers [2] to the context of stochastic reaction networks (SRNs). We then apply this bridge-generation technique to the statistical inference problem

  18. Development and testing of a compartmentalized reaction network model for redox zones in contaminated aquifers

    Science.gov (United States)

    Abrams , Robert H.; Loague, Keith; Kent, Douglas B.

    1998-01-01

    The work reported here is the first part of a larger effort focused on efficient numerical simulation of redox zone development in contaminated aquifers. The sequential use of various electron acceptors, which is governed by the energy yield of each reaction, gives rise to redox zones. The large difference in energy yields between the various redox reactions leads to systems of equations that are extremely ill-conditioned. These equations are very difficult to solve, especially in the context of coupled fluid flow, solute transport, and geochemical simulations. We have developed a general, rational method to solve such systems where we focus on the dominant reactions, compartmentalizing them in a manner that is analogous to the redox zones that are often observed in the field. The compartmentalized approach allows us to easily solve a complex geochemical system as a function of time and energy yield, laying the foundation for our ongoing work in which we couple the reaction network, for the development of redox zones, to a model of subsurface fluid flow and solute transport. Our method (1) solves the numerical system without evoking a redox parameter, (2) improves the numerical stability of redox systems by choosing which compartment and thus which reaction network to use based upon the concentration ratios of key constituents, (3) simulates the development of redox zones as a function of time without the use of inhibition factors or switching functions, and (4) can reduce the number of transport equations that need to be solved in space and time. We show through the use of various model performance evaluation statistics that the appropriate compartment choice under different geochemical conditions leads to numerical solutions without significant error. The compartmentalized approach described here facilitates the next phase of this effort where we couple the redox zone reaction network to models of fluid flow and solute transport.

  19. Optimization Models for Reaction Networks: Information Divergence, Quadratic Programming and Kirchhoff’s Laws

    Directory of Open Access Journals (Sweden)

    Julio Michael Stern

    2014-03-01

    Full Text Available This article presents a simple derivation of optimization models for reaction networks leading to a generalized form of the mass-action law, and compares the formal structure of Minimum Information Divergence, Quadratic Programming and Kirchhoff type network models. These optimization models are used in related articles to develop and illustrate the operation of ontology alignment algorithms and to discuss closely connected issues concerning the epistemological and statistical significance of sharp or precise hypotheses in empirical science.

  20. Passivity analysis for uncertain BAM neural networks with time delays and reaction-diffusions

    Science.gov (United States)

    Zhou, Jianping; Xu, Shengyuan; Shen, Hao; Zhang, Baoyong

    2013-08-01

    This article deals with the problem of passivity analysis for delayed reaction-diffusion bidirectional associative memory (BAM) neural networks with weight uncertainties. By using a new integral inequality, we first present a passivity condition for the nominal networks, and then extend the result to the case with linear fractional weight uncertainties. The proposed conditions are expressed in terms of linear matrix inequalities, and thus can be checked easily. Examples are provided to demonstrate the effectiveness of the proposed results.

  1. FERN - a Java framework for stochastic simulation and evaluation of reaction networks.

    Science.gov (United States)

    Erhard, Florian; Friedel, Caroline C; Zimmer, Ralf

    2008-08-29

    Stochastic simulation can be used to illustrate the development of biological systems over time and the stochastic nature of these processes. Currently available programs for stochastic simulation, however, are limited in that they either a) do not provide the most efficient simulation algorithms and are difficult to extend, b) cannot be easily integrated into other applications or c) do not allow to monitor and intervene during the simulation process in an easy and intuitive way. Thus, in order to use stochastic simulation in innovative high-level modeling and analysis approaches more flexible tools are necessary. In this article, we present FERN (Framework for Evaluation of Reaction Networks), a Java framework for the efficient simulation of chemical reaction networks. FERN is subdivided into three layers for network representation, simulation and visualization of the simulation results each of which can be easily extended. It provides efficient and accurate state-of-the-art stochastic simulation algorithms for well-mixed chemical systems and a powerful observer system, which makes it possible to track and control the simulation progress on every level. To illustrate how FERN can be easily integrated into other systems biology applications, plugins to Cytoscape and CellDesigner are included. These plugins make it possible to run simulations and to observe the simulation progress in a reaction network in real-time from within the Cytoscape or CellDesigner environment. FERN addresses shortcomings of currently available stochastic simulation programs in several ways. First, it provides a broad range of efficient and accurate algorithms both for exact and approximate stochastic simulation and a simple interface for extending to new algorithms. FERN's implementations are considerably faster than the C implementations of gillespie2 or the Java implementations of ISBJava. Second, it can be used in a straightforward way both as a stand-alone program and within new

  2. Applicant reactions to social network web use in personnel selection and assessment

    Directory of Open Access Journals (Sweden)

    David Aguado

    2016-12-01

    Full Text Available Human Resource (HR professionals are increasingly using Social Networking Websites (SNWs for personnel recruitment and selection processes. However, evidence is required regarding their psychometric properties and their impact on applicant reactions. In this paper we present and discuss the results of exploring applicant reactions to either the use of a professional SNW (such as LinkedIn or a non-professional SNW (such as Facebook. A scale for assessing applicant reactions was applied to 124 professionals. The results showed more positive attitudes to the use of professional SNWs compared with non-professional SNWs. Both gender and age moderated these results, with females and young applicants having a less positive attitude than males and older participants towards the use of non-professional SNWs.

  3. Drift-Implicit Multi-Level Monte Carlo Tau-Leap Methods for Stochastic Reaction Networks

    KAUST Repository

    Ben Hammouda, Chiheb

    2015-01-01

    -space and deterministic ones. These stochastic models constitute the theory of stochastic reaction networks (SRNs). Furthermore, in some cases, the dynamics of fast and slow time scales can be well separated and this is characterized by what is called sti

  4. Biogeochemical cycles and continental ecosystems - Report on Science and Technology no. 27

    International Nuclear Information System (INIS)

    Pedro, Georges; Blanzat, Bernard; Albrecht, Pierre; Berthelin, Jacques; Boudot, Jean-Pierre; Munier-Lamy, Colette; Cossa, Daniel; Feix, Isabelle; Guillaumont, Robert; HUC, Alain Yves; Lavelle, Patrick; Lebrun, Michel; Lucas, Yves; Metivier, Henri; Ourisson, Guy; Raimbault, Patrick; Ranger, Jacques; Gerard, Frederic; Schmidt-Laine, Claudine; Dercourt, Jean; Gaillardet, Jerome; Bourrie, Guilhem; Trolard, Fabienne; Gerard, Frederic; Dambrine, Etienne; Meunier, Jean Dominique; Benoit, Marc; Breda, Nathalie; Dupouey, Jean-Luc; Granier, Andre; Franc, Alain; GARBAYE, Jean; Martin, Francis; Landmann, Guy; Loustau, Denis; Martinez, Jose; Crochon, Philippe; Gay, Jean-Didier; Peres, Jean-Marc; Tamponnet, Christian; Andreux, Francis; Tusseauvuillemin, Marie-Helene; Barker, Evelyne; Bouisset, Patrick; Germain, Pierre; Masson, Olivier; Boust, Dominique; Bailly du Bois, Pascal; Abdelouas, Abdesselam; Grambow, Bernd; Ansoborlo, Erich; Chiappini, Remo; Lobinski, Ryzsard; Montavon, Gilles; Moulin, Christophe; Moulin, Valerie; Ollivier, Bernard; Haeseler, Franck; Prieur, Daniel; Magot, Michel; Charmasson, Sabine; Poss, Roland; Grimaldi, Catherine; Grimaldi, Michel; Malet, Caroline

    2007-11-01

    environments is described very briefly to show that in this field everything at the surface of the planet is linked (chapter 5.2). In environments that are highly influenced by Man where the excess and overload of certain elements can lead to dysfunctions, we have focused on three types of environments: - the agricultural sector, where we looked at the practice of manuring using exogenous organic matter (EOM) which is found in areas of intensive breeding farms (chapter 6.1); - the industrial sector; we present a number of environments where certain elements are in excess, such as can happen in mining and metallurgy areas (chapter 6.2); - Finally, we looked at estuary environments because they are the collection point for numerous contaminants coming from the continents (chapter 6.3). The second unit proceeds from all we have learnt in the first, briefly that biogeochemical cycles are the consequence of complex systems that necessitate many scientific fields and numerous data. This consideration implies: a) further studies in certain scientific areas; b) a particular interest in data collection; c) the reliance on model building. Point a) constitutes the third part which stresses the development of all venues concerning the role of the soil as a living environment. Knowledge is still lacking in this area. Concerning this issue, two points are considered in particular: - research on micro-organisms that are crucial for transforming waste and other residues from living beings and their return to the mineral state (chapter 7); - research on soil organic matter, which plays a fundamental role because it is an intermediate between the mineral world and the living world (chapter 8). Points b) and c) are treated in the fourth part of the report which discusses model operations (chapter 9) and problems linked to a generalized collection of data (for instance, observatories, networks) (chapter 10)

  5. Bio-optical profiling floats as new observational tools for biogeochemical and ecosystem studies: Potential synergies with ocean color remote sensing

    Energy Technology Data Exchange (ETDEWEB)

    Claustre, H.; Bishop, J.; Boss, E.; Bernard, S.; Berthon, J.-F.; Coatanoan, C.; Johnson, K.; Lotiker, A.; Ulloa, O.; Perry, M.J.; D' Ortenzio, F.; D' andon, O.H.F.; Uitz, J.

    2009-10-01

    Profiling floats now represent a mature technology. In parallel with their emergence, the field of miniature, low power bio-optical and biogeochemical sensors is rapidly evolving. Over recent years, the bio-geochemical and bio-optical community has begun to benefit from the increase in observational capacities by developing profiling floats that allow the measurement of key biooptical variables and subsequent products of biogeochemical and ecosystem relevance like Chlorophyll a (Chla), optical backscattering or attenuation coefficients which are proxies of Particulate Organic Carbon (POC), Colored Dissolved Organic Matter (CDOM). Thanks to recent algorithmic improvements, new bio-optical variables such as backscattering coefficient or absorption by CDOM, at present can also be extracted from space observations of ocean color. In the future, an intensification of in situ measurements by bio-optical profiling floats would permit the elaboration of unique 3D/4D bio-optical climatologies, linking surface (remotely detected) properties to their vertical distribution (measured by autonomous platforms), with which key questions in the role of the ocean in climate could be addressed. In this context, the objective of the IOCCG (International Ocean Color Coordinating Group) BIO-Argo working group is to elaborate recommendations in view of a future use of bio-optical profiling floats as part of a network that would include a global array that could be 'Argo-relevant', and specific arrays that would have more focused objectives or regional targets. The overall network, realizing true multi-scale sustained observations of global marine biogeochemistry and biooptics, should satisfy the requirements for validation of ocean color remote sensing as well as the needs of a wider community investigating the impact of global change on biogeochemical cycles and ecosystems. Regarding the global profiling float array, the recommendation is that Chla as well as POC should be the

  6. The Good, the Bad and the Ugly - Interacting Physical, Biogeochemical and Biolological Controls of Nutrient Cycling at Ecohydrological Interfaces

    Science.gov (United States)

    Krause, S.; Baranov, V. A.; Lewandowski, J.; Blaen, P. J.; Romeijn, P.

    2016-12-01

    The interfaces between streams, lakes and their bed sediments have for a long time been in the research focus of ecohydrologists, aquatic ecologists and biogeochemists. While over the past decades, critical understanding has been gained of the spatial patterns and temporal dynamics in nutrient cycling at sediment-freshwater interfaces, important question remain as to the actual drivers (physical, biogeochemical and biological) of the often observed hot spots and hot moments of nutrient cycling at these highly reactive systems. This study reports on a combination of laboratory manipulation, artificial stream and field experiments from reach to river network scales to investigate the interplay of physical, biogeochemical and biological drivers of interface nutrient cycling under the impact of and resilience to global environmental change. Our results indicate that biogeochemical hotspots at sediment-freshwater interfaces were controlled not only by reactant mixing ratios and residence time distributions, but strongly affected by patterns in streambed physical properties and bioavailability of organic carbon. Lab incubation experiments revealed that geology, and in particular organic matter content strongly controlled the magnitude of enhanced streambed greenhouse gas production caused by increasing water temperatures. While these findings help to improve our understanding of physical and biogeochemical controls on nutrient cycling, we only start to understand to what degree biological factors can enhance these processes even further. We found that for instance chironomid or brittle star facilitated bioturbation in has the potential to substantially enhance freshwater or marine sediment pore-water flow and respiration. We revealed that ignorance of these important biologically controls on physical exchange fluxes can lead to critical underestimation of whole system respiration and its increase under global environmental change.

  7. Modelling of transport and biogeochemical processes in pollution plumes: Vejen landfill, Denmark

    DEFF Research Database (Denmark)

    Brun, A.; Engesgaard, Peter Knudegaard; Christensen, Thomas Højlund

    2002-01-01

    A biogeochemical transport code is used to simulate leachate attenuation. biogeochemical processes. and development of redox zones in a pollution plume downstream of the Vejen landfill in Denmark. Calibration of the degradation parameters resulted in a good agreement with the observed distribution...

  8. Global exponential stability for reaction-diffusion recurrent neural networks with multiple time varying delays

    International Nuclear Information System (INIS)

    Lou, X.; Cui, B.

    2008-01-01

    In this paper we consider the problem of exponential stability for recurrent neural networks with multiple time varying delays and reaction-diffusion terms. The activation functions are supposed to be bounded and globally Lipschitz continuous. By means of Lyapunov functional, sufficient conditions are derived, which guarantee global exponential stability of the delayed neural network. Finally, a numerical example is given to show the correctness of our analysis. (author)

  9. Neural network approach to time-dependent dividing surfaces in classical reaction dynamics

    Science.gov (United States)

    Schraft, Philippe; Junginger, Andrej; Feldmaier, Matthias; Bardakcioglu, Robin; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

    2018-04-01

    In a dynamical system, the transition between reactants and products is typically mediated by an energy barrier whose properties determine the corresponding pathways and rates. The latter is the flux through a dividing surface (DS) between the two corresponding regions, and it is exact only if it is free of recrossings. For time-independent barriers, the DS can be attached to the top of the corresponding saddle point of the potential energy surface, and in time-dependent systems, the DS is a moving object. The precise determination of these direct reaction rates, e.g., using transition state theory, requires the actual construction of a DS for a given saddle geometry, which is in general a demanding methodical and computational task, especially in high-dimensional systems. In this paper, we demonstrate how such time-dependent, global, and recrossing-free DSs can be constructed using neural networks. In our approach, the neural network uses the bath coordinates and time as input, and it is trained in a way that its output provides the position of the DS along the reaction coordinate. An advantage of this procedure is that, once the neural network is trained, the complete information about the dynamical phase space separation is stored in the network's parameters, and a precise distinction between reactants and products can be made for all possible system configurations, all times, and with little computational effort. We demonstrate this general method for two- and three-dimensional systems and explain its straightforward extension to even more degrees of freedom.

  10. Systems biology and the origins of life? part II. Are biochemical networks possible ancestors of living systems? networks of catalysed chemical reactions: non-equilibrium, self-organization and evolution.

    Science.gov (United States)

    Ricard, Jacques

    2010-01-01

    The present article discusses the possibility that catalysed chemical networks can evolve. Even simple enzyme-catalysed chemical reactions can display this property. The example studied is that of a two-substrate proteinoid, or enzyme, reaction displaying random binding of its substrates A and B. The fundamental property of such a system is to display either emergence or integration depending on the respective values of the probabilities that the enzyme has bound one of its substrate regardless it has bound the other substrate, or, specifically, after it has bound the other substrate. There is emergence of information if p(A)>p(AB) and p(B)>p(BA). Conversely, if p(A)equilibrium. Moreover, in such systems, emergence results in an increase of the energy level of the ternary EAB complex that becomes closer to the transition state of the reaction, thus leading to the enhancement of catalysis. Hence a drift from quasi-equilibrium is, to a large extent, responsible for the production of information and enhancement of catalysis. Non-equilibrium of these simple systems must be an important aspect that leads to both self-organization and evolutionary processes. These conclusions can be extended to networks of catalysed chemical reactions. Such networks are, in fact, networks of networks, viz. meta-networks. In this formal representation, nodes are chemical reactions catalysed by poorly specific proteinoids, and links can be identified to the transport of metabolites from proteinoid to proteinoid. The concepts of integration and emergence can be applied to such situations and can be used to define the identity of these networks and therefore their evolution. Defined as open non-equilibrium structures, such biochemical networks possess two remarkable properties: (1) the probability of occurrence of their nodes is dependant upon the input and output of matter in, and from, the system and (2) the probability of occurrence of the nodes is strictly linked to their degree of

  11. Radionuclide release from simulated waste material after biogeochemical leaching of uraniferous mineral samples

    International Nuclear Information System (INIS)

    Williamson, Aimee Lynn; Caron, François; Spiers, Graeme

    2014-01-01

    Biogeochemical mineral dissolution is a promising method for the released of metals in low-grade host mineralization that contain sulphidic minerals. The application of biogeochemical mineral dissolution to engineered leach heap piles in the Elliot Lake region may be considered as a promising passive technology for the economic recovery of low grade Uranium-bearing ores. In the current investigation, the decrease of radiological activity of uraniferous mineral material after biogeochemical mineral dissolution is quantified by gamma spectroscopy and compared to the results from digestion/ICP-MS analysis of the ore materials to determine if gamma spectroscopy is a simple, viable alternative quantification method for heavy nuclides. The potential release of Uranium (U) and Radium-226 ( 226 Ra) to the aqueous environment from samples that have been treated to represent various stages of leaching and passive closure processes are assessed. Dissolution of U from the solid phase has occurred during biogeochemical mineral dissolution in the presence of Acidithiobacillus ferrooxidans, with gamma spectroscopy indicating an 84% decrease in Uranium-235 ( 235 U) content, a value in accordance with the data obtained by dissolution chemistry. Gamma spectroscopy data indicate that only 30% of the 226 Ra was removed during the biogeochemical mineral dissolution. Chemical inhibition and passivation treatments of waste materials following the biogeochemical mineral dissolution offer greater protection against residual U and 226 Ra leaching. Pacified samples resist the release of 226 Ra contained in the mineral phase and may offer more protection to the aqueous environment for the long term, compared to untreated or inhibited residues, and should be taken into account for future decommissioning. - Highlights: • Gamma counting showed an 84% decrease in 235 U after biogeochemical mineral leaching. • Chemical digestion/ICP-MS analysis also showed an 84% decrease in total U. • Over

  12. An Efficient Forward-Reverse EM Algorithm for Statistical Inference in Stochastic Reaction Networks

    KAUST Repository

    Bayer, Christian

    2016-01-06

    In this work [1], we present an extension of the forward-reverse algorithm by Bayer and Schoenmakers [2] to the context of stochastic reaction networks (SRNs). We then apply this bridge-generation technique to the statistical inference problem of approximating the reaction coefficients based on discretely observed data. To this end, we introduce an efficient two-phase algorithm in which the first phase is deterministic and it is intended to provide a starting point for the second phase which is the Monte Carlo EM Algorithm.

  13. Flow network QSAR for the prediction of physicochemical properties by mapping an electrical resistance network onto a chemical reaction poset.

    Science.gov (United States)

    Ivanciuc, Ovidiu; Ivanciuc, Teodora; Klein, Douglas J

    2013-06-01

    Usual quantitative structure-activity relationship (QSAR) models are computed from unstructured input data, by using a vector of molecular descriptors for each chemical in the dataset. Another alternative is to consider the structural relationships between the chemical structures, such as molecular similarity, presence of certain substructures, or chemical transformations between compounds. We defined a class of network-QSAR models based on molecular networks induced by a sequence of substitution reactions on a chemical structure that generates a partially ordered set (or poset) oriented graph that may be used to predict various molecular properties with quantitative superstructure-activity relationships (QSSAR). The network-QSAR interpolation models defined on poset graphs, namely average poset, cluster expansion, and spline poset, were tested with success for the prediction of several physicochemical properties for diverse chemicals. We introduce the flow network QSAR, a new poset regression model in which the dataset of chemicals, represented as a reaction poset, is transformed into an oriented network of electrical resistances in which the current flow results in a potential at each node. The molecular property considered in the QSSAR model is represented as the electrical potential, and the value of this potential at a particular node is determined by the electrical resistances assigned to each edge and by a system of batteries. Each node with a known value for the molecular property is attached to a battery that sets the potential on that node to the value of the respective molecular property, and no external battery is attached to nodes from the prediction set, representing chemicals for which the values of the molecular property are not known or are intended to be predicted. The flow network QSAR algorithm determines the values of the molecular property for the prediction set of molecules by applying Ohm's law and Kirchhoff's current law to the poset

  14. Complex networks of functional connectivity in a wetland reconnected to its floodplain

    Science.gov (United States)

    Larsen, Laurel G.; Newman, Susan; Saunders, Colin; Harvey, Judson

    2017-01-01

    Disturbances such as fire or flood, in addition to changing the local magnitude of ecological, hydrological, or biogeochemical processes, can also change their functional connectivity—how those processes interact in space. Complex networks offer promise for quantifying functional connectivity in watersheds. The approach resolves connections between nodes in space based on statistical similarities in perturbation signals (derived from solute time series) and is sensitive to a wider range of timescales than traditional mass-balance modeling. We use this approach to test hypotheses about how fire and flood impact ecological and biogeochemical dynamics in a wetland (Everglades, FL, USA) that was reconnected to its floodplain. Reintroduction of flow pulses after decades of separation by levees fundamentally reconfigured functional connectivity networks. The most pronounced expansion was that of the calcium network, which reflects periphyton dynamics and may represent an indirect influence of elevated nutrients, despite the comparatively smaller observed expansion of phosphorus networks. With respect to several solutes, periphyton acted as a “biotic filter,” shifting perturbations in water-quality signals to different timescales through slow but persistent transformations of the biotic community. The complex-networks approach also revealed portions of the landscape that operate in fundamentally different regimes with respect to dissolved oxygen, separated by a threshold in flow velocity of 1.2 cm/s, and suggested that complete removal of canals may be needed to restore connectivity with respect to biogeochemical processes. Fire reconfigured functional connectivity networks in a manner that reflected localized burn severity, but had a larger effect on the magnitude of solute concentrations.

  15. Report on the IAEA technical meeting on network of nuclear reaction data centres

    Energy Technology Data Exchange (ETDEWEB)

    Schwerer, O [International Atomic Energy Agency, Nuclear Data Section, Vienna (Austria); Henriksson, H [NEA Data Bank, Issy-les-Moulineaux (France)

    2005-01-15

    This report summarizes the IAEA Technical Meeting on the Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting), held at the Brookhaven National Laboratory, Upton, NY, USA from 4-7 October 2004. The meeting was attended by 20 participants from 11 co-operating data centres of six Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, status reports of the participating data centres, and a revised technical protocol for the cooperation of the network. (author)

  16. Report on the IAEA technical meeting on network of nuclear reaction data centres

    International Nuclear Information System (INIS)

    Schwerer, O.; Henriksson, H.

    2005-01-01

    This report summarizes the IAEA Technical Meeting on the Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting), held at the Brookhaven National Laboratory, Upton, NY, USA from 4-7 October 2004. The meeting was attended by 20 participants from 11 co-operating data centres of six Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, status reports of the participating data centres, and a revised technical protocol for the cooperation of the network. (author)

  17. Effects of network dissolution changes on pore-to-core upscaled reaction rates for kaolinite and anorthite reactions under acidic conditions

    KAUST Repository

    Kim, Daesang

    2013-11-01

    We have extended reactive flow simulation in pore-network models to include geometric changes in the medium from dissolution effects. These effects include changes in pore volume and reactive surface area, as well as topological changes that open new connections. The computed changes were based upon a mineral map from an X-ray computed tomography image of a sandstone core. We studied the effect of these changes on upscaled (pore-scale to core-scale) reaction rates and compared against the predictions of a continuum model. Specifically, we modeled anorthite and kaolinite reactions under acidic flow conditions during which the anorthite reactions remain far from equilibrium (dissolution only), while the kaolinite reactions can be near-equilibrium. Under dissolution changes, core-scale reaction rates continuously and nonlinearly evolved in time. At higher injection rates, agreement with predictions of the continuum model degraded significantly. For the far-from-equilibrium reaction, our results indicate that the ability to correctly capture the heterogeneity in dissolution changes in the reactive mineral surface area is critical to accurately predict upscaled reaction rates. For the near-equilibrium reaction, the ability to correctly capture the heterogeneity in the saturation state remains critical. Inclusion of a Nernst-Planck term to ensure neutral ionic currents under differential diffusion resulted in at most a 9% correction in upscaled rates.

  18. Dynamical Behaviors of Stochastic Reaction-Diffusion Cohen-Grossberg Neural Networks with Delays

    Directory of Open Access Journals (Sweden)

    Li Wan

    2012-01-01

    Full Text Available This paper investigates dynamical behaviors of stochastic Cohen-Grossberg neural network with delays and reaction diffusion. By employing Lyapunov method, Poincaré inequality and matrix technique, some sufficient criteria on ultimate boundedness, weak attractor, and asymptotic stability are obtained. Finally, a numerical example is given to illustrate the correctness and effectiveness of our theoretical results.

  19. The Adaptive QSE-reduced Nuclear Reaction Network for Silicon Burning

    International Nuclear Information System (INIS)

    Parete-Koon, Suzanne; Hix, William Raphael; Thielemann, Friedrich-Karl W.

    2008-01-01

    The nuclei of the 'iron peak' are formed in massive stars shortly before core collapse and during their supernova outbursts as well as during thermonuclear supernovae. Complete and incomplete silicon burning during these events are responsible for the production of a wide range of nuclei with atomic mass numbers from 28 to 64. Because of the large number of nuclei involved, accurate modeling of silicon burning is computationally expensive. However, examination of the physics of silicon burning has revealed that the nuclear evolution is dominated by large groups of nuclei in mutual equilibrium. We present an improvement on our hybrid equilibrium-network scheme which takes advantage of this quasi-equilibrium in order to reduce the number of independent variables calculated. Because the size and membership of these groups vary as the temperature, density and electron faction change, achieving maximal efficiency requires dynamic adjustment of group number and membership. Toward this end, we are implementing a scheme beginning with 2 QSE groups at appropriately high temperature, then progressing through, 3 and 3* group stages (with successively more independent variables) as temperature declines. This combination allows accurate prediction of the nuclear abundance evolution, deleptonization and energy generation at a further reduced computational cost when compared to a conventional nuclear reaction network or our previous 3 fixed group QSE-reduced network. During silicon burning, the resultant QSE-reduced network is up to 20 times faster than the full network it replaces without significant loss of accuracy. These reductions in computational cost and the number of species evolved make QSE-reduced networks well suited for inclusion within hydrodynamic simulations, particularly in multi-dimensional applications

  20. An efficient forward-reverse expectation-maximization algorithm for statistical inference in stochastic reaction networks

    KAUST Repository

    Vilanova, Pedro

    2016-01-01

    reaction networks (SRNs). We apply this stochastic representation to the computation of efficient approximations of expected values of functionals of SRN bridges, i.e., SRNs conditional on their values in the extremes of given time-intervals. We then employ

  1. Elucidation of Diels-Alder Reaction Network of 2,5-Dimethylfuran and Ethylene on HY Zeolite Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Do, Phuong T. M. [Univ. of Delaware, Newark, DE (United States); McAtee, Jesse R. [Univ. of Delaware, Newark, DE (United States); Watson, Donald A. [Univ. of Delaware, Newark, DE (United States); Lobo, Raul F. [Univ. of Delaware, Newark, DE (United States)

    2012-12-12

    The reaction of 2,5-dimethylfuran and ethylene to produce p-xylene represents a potentially important route for the conversion of biomass to high-value organic chemicals. Current preparation methods suffer from low selectivity and produce a number of byproducts. Using modern separation and analytical techniques, the structures of many of the byproducts produced in this reaction when HY zeolite is employed as a catalyst have been identified. From these data, a detailed reaction network is proposed, demonstrating that hydrolysis and electrophilic alkylation reactions compete with the desired Diels–Alder/dehydration sequence. This information will allow the rational identification of more selective catalysts and more selective reaction conditions.

  2. Limits for Stochastic Reaction Networks

    DEFF Research Database (Denmark)

    Cappelletti, Daniele

    Reaction systems have been introduced in the 70s to model biochemical systems. Nowadays their range of applications has increased and they are fruitfully used in dierent elds. The concept is simple: some chemical species react, the set of chemical reactions form a graph and a rate function...... is associated with each reaction. Such functions describe the speed of the dierent reactions, or their propensities. Two modelling regimes are then available: the evolution of the dierent species concentrations can be deterministically modelled through a system of ODE, while the counts of the dierent species...... at a certain time are stochastically modelled by means of a continuous-time Markov chain. Our work concerns primarily stochastic reaction systems, and their asymptotic properties. In Paper I, we consider a reaction system with intermediate species, i.e. species that are produced and fast degraded along a path...

  3. Biogeochemical aspects of aquifer thermal energy storage

    NARCIS (Netherlands)

    Brons, H.J.

    1992-01-01

    During the process of aquifer thermal energy storage the in situ temperature of the groundwater- sediment system may fluctuate significantly. As a result the groundwater characteristics can be considerably affected by a variety of chemical, biogeochemical and microbiological

  4. Explicit integration of extremely stiff reaction networks: partial equilibrium methods

    International Nuclear Information System (INIS)

    Guidry, M W; Hix, W R; Billings, J J

    2013-01-01

    In two preceding papers (Guidry et al 2013 Comput. Sci. Disc. 6 015001 and Guidry and Harris 2013 Comput. Sci. Disc. 6 015002), we have shown that when reaction networks are well removed from equilibrium, explicit asymptotic and quasi-steady-state approximations can give algebraically stabilized integration schemes that rival standard implicit methods in accuracy and speed for extremely stiff systems. However, we also showed that these explicit methods remain accurate but are no longer competitive in speed as the network approaches equilibrium. In this paper, we analyze this failure and show that it is associated with the presence of fast equilibration timescales that neither asymptotic nor quasi-steady-state approximations are able to remove efficiently from the numerical integration. Based on this understanding, we develop a partial equilibrium method to deal effectively with the approach to equilibrium and show that explicit asymptotic methods, combined with the new partial equilibrium methods, give an integration scheme that can plausibly deal with the stiffest networks, even in the approach to equilibrium, with accuracy and speed competitive with that of implicit methods. Thus we demonstrate that such explicit methods may offer alternatives to implicit integration of even extremely stiff systems and that these methods may permit integration of much larger networks than have been possible before in a number of fields. (paper)

  5. MSU SINP CDFE nuclear data activities in the nuclear reaction data centres network

    International Nuclear Information System (INIS)

    Boboshin, I.N.; Varlamov, V.V.; Komarov, S.Yu.; Peskov, N.N.; Semin, S.B.; Stepanov, M.E.; Chesnokov, V.V.

    2002-01-01

    This paper is the progress report of the Centre for Photonuclear Experiments Data, Moscow. It is a short review of the works carried out by the CDFE concerning the IAEA nuclear reaction data centers network activities from May 2001 until May 2002. and the description of the main results obtained. (a.n.)

  6. Incorporating nitrogen fixing cyanobacteria in the global biogeochemical model HAMOCC

    Science.gov (United States)

    Paulsen, Hanna; Ilyina, Tatiana; Six, Katharina

    2015-04-01

    Nitrogen fixation by marine diazotrophs plays a fundamental role in the oceanic nitrogen and carbon cycle as it provides a major source of 'new' nitrogen to the euphotic zone that supports biological carbon export and sequestration. Since most global biogeochemical models include nitrogen fixation only diagnostically, they are not able to capture its spatial pattern sufficiently. Here we present the incorporation of an explicit, dynamic representation of diazotrophic cyanobacteria and the corresponding nitrogen fixation in the global ocean biogeochemical model HAMOCC (Hamburg Ocean Carbon Cycle model), which is part of the Max Planck Institute for Meteorology Earth system model (MPI-ESM). The parameterization of the diazotrophic growth is thereby based on available knowledge about the cyanobacterium Trichodesmium spp., which is considered as the most significant pelagic nitrogen fixer. Evaluation against observations shows that the model successfully reproduces the main spatial distribution of cyanobacteria and nitrogen fixation, covering large parts of the tropical and subtropical oceans. Besides the role of cyanobacteria in marine biogeochemical cycles, their capacity to form extensive surface blooms induces a number of bio-physical feedback mechanisms in the Earth system. The processes driving these interactions, which are related to the alteration of heat absorption, surface albedo and momentum input by wind, are incorporated in the biogeochemical and physical model of the MPI-ESM in order to investigate their impacts on a global scale. First preliminary results will be shown.

  7. Impulsive Synchronization of Reaction-Diffusion Neural Networks With Mixed Delays and Its Application to Image Encryption.

    Science.gov (United States)

    Chen, Wu-Hua; Luo, Shixian; Zheng, Wei Xing

    2016-12-01

    This paper presents a new impulsive synchronization criterion of two identical reaction-diffusion neural networks with discrete and unbounded distributed delays. The new criterion is established by applying an impulse-time-dependent Lyapunov functional combined with the use of a new type of integral inequality for treating the reaction-diffusion terms. The impulse-time-dependent feature of the proposed Lyapunov functional can capture more hybrid dynamical behaviors of the impulsive reaction-diffusion neural networks than the conventional impulse-time-independent Lyapunov functions/functionals, while the new integral inequality, which is derived from Wirtinger's inequality, overcomes the conservatism introduced by the integral inequality used in the previous results. Numerical examples demonstrate the effectiveness of the proposed method. Later, the developed impulsive synchronization method is applied to build a spatiotemporal chaotic cryptosystem that can transmit an encrypted image. The experimental results verify that the proposed image-encrypting cryptosystem has the advantages of large key space and high security against some traditional attacks.

  8. Biogeochemical speciation of Fe in ocean water

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    2006-01-01

    The biogeochemical speciation of Fe in seawater has been evaluated using the consistent Non-Ideal Competitive Adsorption model (NICA¿Donnan model). Two types of data sets were used, i.e. Fe-hydroxide solubility data and competitive ligand equilibration/cathodic stripping voltammetry (CLE/CSV) Fe

  9. Organochlorine compounds and the biogeochemical cycle of chlorine in soils: A review

    Science.gov (United States)

    Vodyanitskii, Yu. N.; Makarov, M. I.

    2017-09-01

    Chloride ions in soil may interact with soil organic matter and form organochlorine compounds in situ. The biotic chlorination of soil organic substances takes places under aerobic conditions with participation of H2O2 forming from peroxidases released by soil microorganisms (in particular, by microscopic fungi). The abiotic chlorination results also from the redox reactions with the participation of Fe3+/Fe2+ system, but it develops several times slower. Chlorination of soil organic substances is favored by Cl- coming to soil both from natural (salinized soil-forming rocks and groundwater, sea salt) and anthropogenic sources of chlorides, i.e., spills of saline water at oil production, road deicing chemicals, mineral fertilizers, etc. The study of the biogeochemical chlorine cycle should take into account the presence of organochlorine compounds in soils, in addition to transformation and migration of chloride ions.

  10. Propagation of kinetic uncertainties through a canonical topology of the TLR4 signaling network in different regions of biochemical reaction space

    Directory of Open Access Journals (Sweden)

    St Laurent Georges

    2010-03-01

    Full Text Available Abstract Background Signal transduction networks represent the information processing systems that dictate which dynamical regimes of biochemical activity can be accessible to a cell under certain circumstances. One of the major concerns in molecular systems biology is centered on the elucidation of the robustness properties and information processing capabilities of signal transduction networks. Achieving this goal requires the establishment of causal relations between the design principle of biochemical reaction systems and their emergent dynamical behaviors. Methods In this study, efforts were focused in the construction of a relatively well informed, deterministic, non-linear dynamic model, accounting for reaction mechanisms grounded on standard mass action and Hill saturation kinetics, of the canonical reaction topology underlying Toll-like receptor 4 (TLR4-mediated signaling events. This signaling mechanism has been shown to be deployed in macrophages during a relatively short time window in response to lypopolysaccharyde (LPS stimulation, which leads to a rapidly mounted innate immune response. An extensive computational exploration of the biochemical reaction space inhabited by this signal transduction network was performed via local and global perturbation strategies. Importantly, a broad spectrum of biologically plausible dynamical regimes accessible to the network in widely scattered regions of parameter space was reconstructed computationally. Additionally, experimentally reported transcriptional readouts of target pro-inflammatory genes, which are actively modulated by the network in response to LPS stimulation, were also simulated. This was done with the main goal of carrying out an unbiased statistical assessment of the intrinsic robustness properties of this canonical reaction topology. Results Our simulation results provide convincing numerical evidence supporting the idea that a canonical reaction mechanism of the TLR4

  11. A Reaction-Diffusion-Based Coding Rate Control Mechanism for Camera Sensor Networks

    Directory of Open Access Journals (Sweden)

    Naoki Wakamiya

    2010-08-01

    Full Text Available A wireless camera sensor network is useful for surveillance and monitoring for its visibility and easy deployment. However, it suffers from the limited capacity of wireless communication and a network is easily overflown with a considerable amount of video traffic. In this paper, we propose an autonomous video coding rate control mechanism where each camera sensor node can autonomously determine its coding rate in accordance with the location and velocity of target objects. For this purpose, we adopted a biological model, i.e., reaction-diffusion model, inspired by the similarity of biological spatial patterns and the spatial distribution of video coding rate. Through simulation and practical experiments, we verify the effectiveness of our proposal.

  12. A reaction-diffusion-based coding rate control mechanism for camera sensor networks.

    Science.gov (United States)

    Yamamoto, Hiroshi; Hyodo, Katsuya; Wakamiya, Naoki; Murata, Masayuki

    2010-01-01

    A wireless camera sensor network is useful for surveillance and monitoring for its visibility and easy deployment. However, it suffers from the limited capacity of wireless communication and a network is easily overflown with a considerable amount of video traffic. In this paper, we propose an autonomous video coding rate control mechanism where each camera sensor node can autonomously determine its coding rate in accordance with the location and velocity of target objects. For this purpose, we adopted a biological model, i.e., reaction-diffusion model, inspired by the similarity of biological spatial patterns and the spatial distribution of video coding rate. Through simulation and practical experiments, we verify the effectiveness of our proposal.

  13. Molecular biogeochemical provinces in the Atlantic Surface Ocean

    Science.gov (United States)

    Koch, B. P.; Flerus, R.; Schmitt-Kopplin, P.; Lechtenfeld, O. J.; Bracher, A.; Cooper, W.; Frka, S.; Gašparović, B.; Gonsior, M.; Hertkorn, N.; Jaffe, R.; Jenkins, A.; Kuss, J.; Lara, R. J.; Lucio, M.; McCallister, S. L.; Neogi, S. B.; Pohl, C.; Roettgers, R.; Rohardt, G.; Schmitt, B. B.; Stuart, A.; Theis, A.; Ying, W.; Witt, M.; Xie, Z.; Yamashita, Y.; Zhang, L.; Zhu, Z. Y.; Kattner, G.

    2010-12-01

    One of the most important aspects to understand marine organic carbon fluxes is to resolve the molecular mechanisms which convert fresh, labile biomolecules into semi-labile and refractory dissolved and particulate organic compounds in the ocean. In this interdisciplinary project, which was performed on a cruise with RV Polarstern, we carried out a detailed molecular characterisation of dissolved organic matter (DOM) on a North-South transect in the Atlantic surface ocean in order to relate the data to different biological, climatic, oceanographic, and meteorological regimes as well as to terrestrial input from riverine and atmospheric sources. Our goal was to achieve a high resolution data set for the biogeochemical characterisation of the sources and reactivity of DOM. We applied ultrahigh resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS), nutrient, trace element, amino acid, and lipid analyses and other biogeochemical measurements for 220 samples from the upper water column (0-200m) and eight deep profiles. Various spectroscopic techniques were applied continuously in a constant sample water flow supplied by a fish system and the moon pool. Radiocarbon dating enabled assessing DOC residence time. Bacterial abundance and production provided a metabolic context for the DOM characterization work and pCO2 concentrations. Combining molecular organic techniques and inductively coupled plasma mass spectrometry (ICP-MS) established an important link between organic and inorganic biogeochemical studies. Multivariate statistics, primarily based on FT-ICR-MS data for 220 samples, allowed identifying geographical clusters which matched ecological provinces proposed previously by Longhurst (2007). Our study demonstrated that marine DOM carries molecular information reflecting the “history” of ocean water masses. This information can be used to define molecular biogeochemical provinces and to improve our understanding of element fluxes in

  14. Physical/biogeochemical coupled model : impact of an offline vs online strategy

    Science.gov (United States)

    Hameau, Angélique; Perruche, Coralie; Bricaud, Clément; Gutknecht, Elodie; Reffray, Guillaume

    2014-05-01

    Mercator-Ocean, the French ocean forecasting center, has been developing several operational forecasting systems and reanalysis of the physical and biogeochemical 3D-Ocean. Here we study the impact of an offline vs online strategy to couple the physical (OPA) and biogeochemical (PISCES) modules included in the NEMO platform. For this purpose, we perform global one-year long simulations at 1° resolution. The model was initialized with global climatologies. The spin-up involved 10 years of biogeochemical off-line simulation forced by a climatology of ocean physics. The online mode consists in running physical and biogeochemical models simultaneously whereas in the offline mode, the biogeochemical model is launched alone, forced by averaged physical forcing (1 day, 7 days,… ). The Mercator operational biogeochemical system is currently using the offline mode with a weekly physical forcing. A special treatment is applied to the vertical diffusivity coefficient (Kz): as it varies of several orders of magnitude, we compute the mean of the LOG10 of Kz. Moreover, a threshold value is applied to remove the highest values corresponding to enhanced convection. To improve this system, 2 directions are explored. First, 3 physical forcing frequencies are compared to quantify errors due to the offline mode: 1 hour (online mode), 1 day and 1 week (offline modes). Secondly, sensitivity tests to the threshold value applied to Kz are performed. The simulations are evaluated by systematically comparing model fields to observations (Globcolour product and World Ocean Atlas 2005) at global and regional scales. We show first that offline simulations are in good agreement with online simulation. As expected, the lower the physical forcing frequency is, the closer to the online solution is the offline simulation. The threshold value on the vertical diffusivity coefficient manages the mixing strength within the mixed layer. A value of 1 m2.s-1 appears to be a good compromise to approach

  15. Thermodynamic and Kinetic Response of Microbial Reactions to High CO2.

    Science.gov (United States)

    Jin, Qusheng; Kirk, Matthew F

    2016-01-01

    Geological carbon sequestration captures CO 2 from industrial sources and stores the CO 2 in subsurface reservoirs, a viable strategy for mitigating global climate change. In assessing the environmental impact of the strategy, a key question is how microbial reactions respond to the elevated CO 2 concentration. This study uses biogeochemical modeling to explore the influence of CO 2 on the thermodynamics and kinetics of common microbial reactions in subsurface environments, including syntrophic oxidation, iron reduction, sulfate reduction, and methanogenesis. The results show that increasing CO 2 levels decreases groundwater pH and modulates chemical speciation of weak acids in groundwater, which in turn affect microbial reactions in different ways and to different extents. Specifically, a thermodynamic analysis shows that increasing CO 2 partial pressure lowers the energy available from syntrophic oxidation and acetoclastic methanogenesis, but raises the available energy of microbial iron reduction, hydrogenotrophic sulfate reduction and methanogenesis. Kinetic modeling suggests that high CO 2 has the potential of inhibiting microbial sulfate reduction while promoting iron reduction. These results are consistent with the observations of previous laboratory and field studies, and highlight the complexity in microbiological responses to elevated CO 2 abundance, and the potential power of biogeochemical modeling in evaluating and quantifying these responses.

  16. Thermodynamic and kinetic response of microbial reactions to high CO2

    Directory of Open Access Journals (Sweden)

    Qusheng Jin

    2016-11-01

    Full Text Available Geological carbon sequestration captures CO2 from industrial sources and stores the CO2 in subsurface reservoirs, a viable strategy for mitigating global climate change. In assessing the environmental impact of the strategy, a key question is how microbial reactions respond to the elevated CO2 concentration. This study uses biogeochemical modeling to explore the influence of CO2 on the thermodynamics and kinetics of common microbial reactions in subsurface environments, including syntrophic oxidation, iron reduction, sulfate reduction, and methanogenesis. The results show that increasing CO2 levels decreases groundwater pH and modulates chemical speciation of weak acids in groundwater, which in turn affect microbial reactions in different ways and to different extents. Specifically, a thermodynamic analysis shows that increasing CO2 partial pressure lowers the energy available from syntrophic oxidation and acetoclastic methanogenesis, but raises the available energy of microbial iron reduction, hydrogenotrophic sulfate reduction and methanogenesis. Kinetic modeling suggests that high CO2 has the potential of inhibiting microbial sulfate reduction while promoting iron reduction. These results are consistent with the observations of previous laboratory and field studies, and highlight the complexity in microbiological responses to elevated CO2 abundance, and the potential power of biogeochemical modeling in evaluating and quantifying these responses.

  17. Consequences of climate change for biogeochemical cycling in forests of northeastern North America

    Science.gov (United States)

    John L. Campbell; Lindsey E. Rustad; Elizabeth W. Boyer; Sheila F. Christopher; Charles T. Driscoll; Ivan .J. Fernandez; Peter M. Groffman; Daniel Houle; Jana Kiekbusch; Alison H. Magill; Myron J. Mitchell; Scott V. Ollinger

    2009-01-01

    A critical component of assessing the impacts of climate change on forest ecosystems involves understanding associated changes in biogeochemical cycling of elements. Evidence from research on northeastern North American forests shows that direct effects of climate change will evoke changes in biogeochemical cycling by altering plant physiology forest productivity, and...

  18. Segmenting Costumers Based on Their Reactions to Social Networks Marketing on Instagram

    Directory of Open Access Journals (Sweden)

    rashin ghahreman

    2017-09-01

    Full Text Available Since customers react differently to business and marketing on social networks, the researcher is looking for segmenting customers into different categories according to their reaction to marketing in social networks. The present study is a descriptive-exploratory research and the data were collected through a questionnaire. The population of 14,000 follower of the researcher’s personal page on Instagram were analyzed and a sample 224 members were randomly selected. To analyze the data, a two-step clustering method was applied. As a result, five distinct clusters (the active, the talker, the hesitant, the passive and the averse were identified. Two segments were reported to be highly influenced by social networks marketing in terms of brand engagement, purchase intention and word of mouth advertisement (WOM. The "Active" are the most influenced group including 18.3% of the population most of whom are single girls or women. The next group that are influenced the most by social networks marketing is the "Talker". This group represents 24.1% of the population, the most populated group. The "Talker" are different from the "Active" in term of their intention to purchase. Totally, 42.2% of the population are reported to be influenced by social networks marketing.

  19. Biogeochemical cycling of radionuclides in the environment

    International Nuclear Information System (INIS)

    Livens, F.R.

    1990-01-01

    The biogeochemical cycling of radionuclides with other components such as nutrients around ecosystems is discussed. In particular the behaviour of cesium in freshwater ecosystems since the Chernobyl accident and the behaviour of technetium in the form of pertechnetate anions, TcO 4 , in marine ecosystems is considered. (UK)

  20. Water, Energy, and Biogeochemical Model (WEBMOD), user’s manual, version 1

    Science.gov (United States)

    Webb, Richard M.T.; Parkhurst, David L.

    2017-02-08

    The Water, Energy, and Biogeochemical Model (WEBMOD) uses the framework of the U.S. Geological Survey (USGS) Modular Modeling System to simulate fluxes of water and solutes through watersheds. WEBMOD divides watersheds into model response units (MRU) where fluxes and reactions are simulated for the following eight hillslope reservoir types: canopy; snowpack; ponding on impervious surfaces; O-horizon; two reservoirs in the unsaturated zone, which represent preferential flow and matrix flow; and two reservoirs in the saturated zone, which also represent preferential flow and matrix flow. The reservoir representing ponding on impervious surfaces, currently not functional (2016), will be implemented once the model is applied to urban areas. MRUs discharge to one or more stream reservoirs that flow to the outlet of the watershed. Hydrologic fluxes in the watershed are simulated by modules derived from the USGS Precipitation Runoff Modeling System; the National Weather Service Hydro-17 snow model; and a topography-driven hydrologic model (TOPMODEL). Modifications to the standard TOPMODEL include the addition of heterogeneous vertical infiltration rates; irrigation; lateral and vertical preferential flows through the unsaturated zone; pipe flow draining the saturated zone; gains and losses to regional aquifer systems; and the option to simulate baseflow discharge by using an exponential, parabolic, or linear decrease in transmissivity. PHREEQC, an aqueous geochemical model, is incorporated to simulate chemical reactions as waters evaporate, mix, and react within the various reservoirs of the model. The reactions that can be specified for a reservoir include equilibrium reactions among water; minerals; surfaces; exchangers; and kinetic reactions such as kinetic mineral dissolution or precipitation, biologically mediated reactions, and radioactive decay. WEBMOD also simulates variations in the concentrations of the stable isotopes deuterium and oxygen-18 as a result of

  1. Flavylium network of chemical reactions in confined media: modulation of 3',4',7-trihydroxyflavilium reactions by host-guest interactions with cucurbit[7]uril.

    Science.gov (United States)

    Basílio, Nuno; Pina, Fernando

    2014-08-04

    In moderately acidic aqueous solutions, flavylium compounds undergo a pH-, and in some cases, light-dependent array of reversible chemical reactions. This network can be described as a single acid-base reaction involving a flavylium cation (acidic form) and a mixture of basic forms (quinoidal base, hemiketal and cis and trans chalcones). The apparent pK'a of the system and the relative mole fractions of the basic forms can be modulated by the interaction with cucurbit[7]uril. The system is studied by using (1) H NMR spectroscopy, UV/Vis spectroscopy, flash photolysis, and steady-state irradiation. Of all the network species, the flavylium cation possesses the highest affinity for cucurbit[7]uril. The rate of interconversion between flavylium cation and the basic species (where trans-chalcone is dominant) is approximately nine times lower inside the cucurbit[7]uril. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Experimental (Network) and Evaluated Nuclear Reaction Data at NDS

    International Nuclear Information System (INIS)

    Otsuka, N.; Semkova, V.; Simakov, S.P.; Zerkin, V.

    2011-01-01

    Dr Simakov of Nuclear Data Services Unit in the Nuclear Data Section (NDS) gave a brief overview of the data compilation and evaluation activities in the nuclear data community: experimental nuclear reaction data (EXFOR, http://www-nds.iaea.org/exfor/) and evaluated nuclear reaction data (ENDF, http://www-nds.iaea.org/endf). The International Network of Nuclear Reaction Data Centres (NRDC) coordinated by NDS includes 14 Centres in 8 Countries (China, Hungary, India, Japan, Korea, Russian, Ukraine, USA) and 2 International Organizations (NEA, IAEA). It had the first meeting of four core centres (Brookhaven, Saclay, Obninsk, Vienna) in 1966 and the EXFOR was adopted as an official data exchange format. In 2000, IAEA implemented the EXFOR database as a relational multiform database and the EXFOR is a trusted, increasing and living database with 19100 experimental works (as of September 2011) and 141600 data tables. The EXFOR provides a compilation control system for selection of articles and compilation of data and the NRDC home page provides manuals, documents and codes. The nuclear data can be retrieved by the web-retrieval system or distributed on a DVD on request. The EXFOR data play a critical role in the development of evaluated nuclear reaction data. There are several major general purpose libraries: ENDF (US), CENDL (China), JEFF (EU), JENDL (Japan) and RUSFOND (Russia). In addition, there are special libraries for particular applications: EAF (European Activation File), FENDL (Fusion Evaluated Nuclear Data Library for ITER neutronics), IBANDL (Ion Beam Analysis Nuclear Data Library for surface analysis of solids), IRDF, DXS (Dosimetry, radiation damage and gas production data) and Medical portal. Dr V. Zerkin of NDS demonstrated the data retrieval from the EXFOR database and the ENDF library.

  3. Experimental (Network) and Evaluated Nuclear Reaction Data at NDS

    Energy Technology Data Exchange (ETDEWEB)

    Otsuka, N; Semkova, V; Simakov, S P; Zerkin, V [Nuclear Data Services Unit, Nuclear Data Section, IAEA, Vienna (Austria)

    2011-11-15

    Dr Simakov of Nuclear Data Services Unit in the Nuclear Data Section (NDS) gave a brief overview of the data compilation and evaluation activities in the nuclear data community: experimental nuclear reaction data (EXFOR, http://www-nds.iaea.org/exfor/) and evaluated nuclear reaction data (ENDF, http://www-nds.iaea.org/endf). The International Network of Nuclear Reaction Data Centres (NRDC) coordinated by NDS includes 14 Centres in 8 Countries (China, Hungary, India, Japan, Korea, Russian, Ukraine, USA) and 2 International Organizations (NEA, IAEA). It had the first meeting of four core centres (Brookhaven, Saclay, Obninsk, Vienna) in 1966 and the EXFOR was adopted as an official data exchange format. In 2000, IAEA implemented the EXFOR database as a relational multiform database and the EXFOR is a trusted, increasing and living database with 19100 experimental works (as of September 2011) and 141600 data tables. The EXFOR provides a compilation control system for selection of articles and compilation of data and the NRDC home page provides manuals, documents and codes. The nuclear data can be retrieved by the web-retrieval system or distributed on a DVD on request. The EXFOR data play a critical role in the development of evaluated nuclear reaction data. There are several major general purpose libraries: ENDF (US), CENDL (China), JEFF (EU), JENDL (Japan) and RUSFOND (Russia). In addition, there are special libraries for particular applications: EAF (European Activation File), FENDL (Fusion Evaluated Nuclear Data Library for ITER neutronics), IBANDL (Ion Beam Analysis Nuclear Data Library for surface analysis of solids), IRDF, DXS (Dosimetry, radiation damage and gas production data) and Medical portal. Dr V. Zerkin of NDS demonstrated the data retrieval from the EXFOR database and the ENDF library.

  4. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Science.gov (United States)

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-28

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF) of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM) or fluorescence-correlation spectroscopy (FCS) to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  5. Biogeochemical Processes Regulating the Mobility of Uranium in Sediments

    Energy Technology Data Exchange (ETDEWEB)

    Belli, Keaton M.; Taillefert, Martial

    2016-07-01

    This book chapters reviews the latest knowledge on the biogeochemical processes regulating the mobility of uranium in sediments. It contains both data from the literature and new data from the authors.

  6. Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks

    KAUST Repository

    Moraes, Alvaro

    2015-01-07

    Stochastic reaction networks (SRNs) is a class of continuous-time Markov chains intended to describe, from the kinetic point of view, the time-evolution of chemical systems in which molecules of different chemical species undergo a finite set of reaction channels. This talk is based on articles [4, 5, 6], where we are interested in the following problem: given a SRN, X, defined though its set of reaction channels, and its initial state, x0, estimate E (g(X(T))); that is, the expected value of a scalar observable, g, of the process, X, at a fixed time, T. This problem lead us to define a series of Monte Carlo estimators, M, such that, with high probability can produce values close to the quantity of interest, E (g(X(T))). More specifically, given a user-selected tolerance, TOL, and a small confidence level, η, find an estimator, M, based on approximate sampled paths of X, such that, P (|E (g(X(T))) − M| ≤ TOL) ≥ 1 − η; even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.

  7. Engineering Pseudomonas stutzeri as a biogeochemical biosensor

    Science.gov (United States)

    Boynton, L.; Cheng, H. Y.; Del Valle, I.; Masiello, C. A.; Silberg, J. J.

    2016-12-01

    Biogeochemical cycles are being drastically altered as a result of anthropogenic activities, such as the burning of fossil fuels and the industrial production of ammonia. We know microbes play a major part in these cycles, but the extent of their biogeochemical roles remains largely uncharacterized due to inadequacies with culturing and measurement. While metagenomics and other -omics methods offer ways to reconstruct microbial communities, these approaches can only give an indication of the functional roles of microbes in a community. These -omics approaches are rapidly being expanded to the point of outpacing our knowledge of functional genes, which highlights an inherent need for analytical methods that non-invasively monitor Earth's processes in real time. Here we aim to exploit synthetic biology methods in order to engineer a ubiquitous denitrifying microbe, Pseudomonas stutzeri that can act as a biosensor in soil and marine environments. By using an easily cultivated microbe that is also common in many environments, we hope to develop a tool that allows us to zoom in on specific aspects of the nitrogen cycle. In order to monitor processes occurring at the genetic level in environments that cannot be resolved with fluorescence-based methods, such as soils, we have developed a system that instead relies on gas production by engineered microbial biosensors. P. stutzeri has been successfully engineered to release a gas, methyl bromide, which can continuously and non-invasively be measured by GC-MS. Similar to using Green Fluorescent Protein, GFP, in the biological sciences, the gene controlling gas production can be linked to those involved in denitrification, thereby creating a quantifiable gas signal that is correlated with microbial activity in the soil. Synthetically engineered microbial biosensors could reveal key aspects of metabolism in soil systems and offer a tool for characterizing the scope and degree of microbial impact on major biogeochemical cycles.

  8. Random catalytic reaction networks

    Science.gov (United States)

    Stadler, Peter F.; Fontana, Walter; Miller, John H.

    1993-03-01

    We study networks that are a generalization of replicator (or Lotka-Volterra) equations. They model the dynamics of a population of object types whose binary interactions determine the specific type of interaction product. Such a system always reduces its dimension to a subset that contains production pathways for all of its members. The network equation can be rewritten at a level of collectives in terms of two basic interaction patterns: replicator sets and cyclic transformation pathways among sets. Although the system contains well-known cases that exhibit very complicated dynamics, the generic behavior of randomly generated systems is found (numerically) to be extremely robust: convergence to a globally stable rest point. It is easy to tailor networks that display replicator interactions where the replicators are entire self-sustaining subsystems, rather than structureless units. A numerical scan of random systems highlights the special properties of elementary replicators: they reduce the effective interconnectedness of the system, resulting in enhanced competition, and strong correlations between the concentrations.

  9. Competing retention pathways of uranium upon reaction with Fe(II)

    Science.gov (United States)

    Massey, Michael S.; Lezama-Pacheco, Juan S.; Jones, Morris E.; Ilton, Eugene S.; Cerrato, José M.; Bargar, John R.; Fendorf, Scott

    2014-10-01

    Biogeochemical retention processes, including adsorption, reductive precipitation, and incorporation into host minerals, are important in contaminant transport, remediation, and geologic deposition of uranium. Recent work has shown that U can become incorporated into iron (hydr)oxide minerals, with a key pathway arising from Fe(II)-induced transformation of ferrihydrite, (Fe(OH)3·nH2O) to goethite (α-FeO(OH)); this is a possible U retention mechanism in soils and sediments. Several key questions, however, remain unanswered regarding U incorporation into iron (hydr)oxides and this pathway's contribution to U retention, including: (i) the competitiveness of U incorporation versus reduction to U(IV) and subsequent precipitation of UO2; (ii) the oxidation state of incorporated U; (iii) the effects of uranyl aqueous speciation on U incorporation; and, (iv) the mechanism of U incorporation. Here we use a series of batch reactions conducted at pH ∼7, [U(VI)] from 1 to 170 μM, [Fe(II)] from 0 to 3 mM, and [Ca] at 0 or 4 mM coupled with spectroscopic examination of reaction products of Fe(II)-induced ferrihydrite transformation to address these outstanding questions. Uranium retention pathways were identified and quantified using extended X-ray absorption fine structure (EXAFS) spectroscopy, X-ray powder diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy. Analysis of EXAFS spectra showed that 14-89% of total U was incorporated into goethite, upon reaction with Fe(II) and ferrihydrite. Uranium incorporation was a particularly dominant retention pathway at U concentrations ⩽50 μM when either uranyl-carbonato or calcium-uranyl-carbonato complexes were dominant, accounting for 64-89% of total U. With increasing U(VI) and Fe(II) concentrations, U(VI) reduction to U(IV) became more prevalent, but U incorporation remained a functioning retention pathway. These findings highlight the potential importance of U(V) incorporation within iron

  10. Neural Network Control of CSTR for Reversible Reaction Using Reverence Model Approach

    Directory of Open Access Journals (Sweden)

    Duncan ALOKO

    2007-01-01

    Full Text Available In this work, non-linear control of CSTR for reversible reaction is carried out using Neural Network as design tool. The Model Reverence approach in used to design ANN controller. The idea is to have a control system that will be able to achieve improvement in the level of conversion and to be able to track set point change and reject load disturbance. We use PID control scheme as benchmark to study the performance of the controller. The comparison shows that ANN controller out perform PID in the extreme range of non-linearity.This paper represents a preliminary effort to design a simplified neutral network control scheme for a class of non-linear process. Future works will involve further investigation of the effectiveness of thin approach for the real industrial chemical process

  11. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Rajesh Ramaswamy

    2011-01-01

    Full Text Available Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM or fluorescence-correlation spectroscopy (FCS to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  12. Exact model reduction of combinatorial reaction networks

    Directory of Open Access Journals (Sweden)

    Fey Dirk

    2008-08-01

    Full Text Available Abstract Background Receptors and scaffold proteins usually possess a high number of distinct binding domains inducing the formation of large multiprotein signaling complexes. Due to combinatorial reasons the number of distinguishable species grows exponentially with the number of binding domains and can easily reach several millions. Even by including only a limited number of components and binding domains the resulting models are very large and hardly manageable. A novel model reduction technique allows the significant reduction and modularization of these models. Results We introduce methods that extend and complete the already introduced approach. For instance, we provide techniques to handle the formation of multi-scaffold complexes as well as receptor dimerization. Furthermore, we discuss a new modeling approach that allows the direct generation of exactly reduced model structures. The developed methods are used to reduce a model of EGF and insulin receptor crosstalk comprising 5,182 ordinary differential equations (ODEs to a model with 87 ODEs. Conclusion The methods, presented in this contribution, significantly enhance the available methods to exactly reduce models of combinatorial reaction networks.

  13. Biogeochemical-Argo: achievements, challenges for the future and potential synergies with other components of ocean observation systems

    Science.gov (United States)

    Claustre, Hervé; Johnson, Ken

    2017-04-01

    The recently launched Biogeochemical-Argo (BGC-Argo) program aims at developing a global network of biogeochemical sensors on Argo profiling floats for acquiring long-term high-quality time-series of oceanic properties. BGC-Argo is in particular poised to address a number of challenges in ocean science (e.g. hypoxia, carbon uptake, ocean acidification, biological-carbon pump and phytoplankton communities), topics that are difficult, if not impossible, to address with our present observing assets. Presently six variables are considered as core BGC-Argo variables (O2, NO3, pH, Chla, suspended particles and downwelling irradiance). Historically, BGC-Argo has been initiated through small-scale "showcase" projects progressively scaling up into regional case studies essentially addressing key biological pump-related questions in specific regions (e.g. sub-tropical gyres, North Atlantic, Southern Ocean). Now BGC-Argo is transitioning towards a global and sustained observation system thanks to progressive international coordination of national contributions and to increasingly mature and efficient data management and distribution systems. In this presentation, we will highlight a variety of results derived from BGC-Argo observations and encompassing a wide range of topics related to ocean biogeochemistry. Challenges for the future and long-term sustainability of the system will be addressed in particular with respect to maintaining a high-quality and interoperable dataset over long-term. Part of this can be achieved through a tight interaction with programs (e.g. GOSHIP) and their historical databases, which should constitute a corner stone to assess data quality. Example on the interplay between BGC-Argo and GlodapV2 databases will be particularly exemplified in this context. Furthermore, we will illustrate the potential synergies between synoptically measured surface satellite-quantities and their vertically resolved (BGC-Argo) counterparts into the development of 3D

  14. Exponential Stability for Impulsive BAM Neural Networks with Time-Varying Delays and Reaction-Diffusion Terms

    Directory of Open Access Journals (Sweden)

    Qiankun Song

    2007-06-01

    Full Text Available Impulsive bidirectional associative memory neural network model with time-varying delays and reaction-diffusion terms is considered. Several sufficient conditions ensuring the existence, uniqueness, and global exponential stability of equilibrium point for the addressed neural network are derived by M-matrix theory, analytic methods, and inequality techniques. Moreover, the exponential convergence rate index is estimated, which depends on the system parameters. The obtained results in this paper are less restrictive than previously known criteria. Two examples are given to show the effectiveness of the obtained results.

  15. Exponential Stability for Impulsive BAM Neural Networks with Time-Varying Delays and Reaction-Diffusion Terms

    Directory of Open Access Journals (Sweden)

    Cao Jinde

    2007-01-01

    Full Text Available Impulsive bidirectional associative memory neural network model with time-varying delays and reaction-diffusion terms is considered. Several sufficient conditions ensuring the existence, uniqueness, and global exponential stability of equilibrium point for the addressed neural network are derived by M-matrix theory, analytic methods, and inequality techniques. Moreover, the exponential convergence rate index is estimated, which depends on the system parameters. The obtained results in this paper are less restrictive than previously known criteria. Two examples are given to show the effectiveness of the obtained results.

  16. Simulation and Statistical Inference of Stochastic Reaction Networks with Applications to Epidemic Models

    KAUST Repository

    Moraes, Alvaro

    2015-01-01

    Epidemics have shaped, sometimes more than wars and natural disasters, demo- graphic aspects of human populations around the world, their health habits and their economies. Ebola and the Middle East Respiratory Syndrome (MERS) are clear and current examples of potential hazards at planetary scale. During the spread of an epidemic disease, there are phenomena, like the sudden extinction of the epidemic, that can not be captured by deterministic models. As a consequence, stochastic models have been proposed during the last decades. A typical forward problem in the stochastic setting could be the approximation of the expected number of infected individuals found in one month from now. On the other hand, a typical inverse problem could be, given a discretely observed set of epidemiological data, infer the transmission rate of the epidemic or its basic reproduction number. Markovian epidemic models are stochastic models belonging to a wide class of pure jump processes known as Stochastic Reaction Networks (SRNs), that are intended to describe the time evolution of interacting particle systems where one particle interacts with the others through a finite set of reaction channels. SRNs have been mainly developed to model biochemical reactions but they also have applications in neural networks, virus kinetics, and dynamics of social networks, among others. 4 This PhD thesis is focused on novel fast simulation algorithms and statistical inference methods for SRNs. Our novel Multi-level Monte Carlo (MLMC) hybrid simulation algorithms provide accurate estimates of expected values of a given observable of SRNs at a prescribed final time. They are designed to control the global approximation error up to a user-selected accuracy and up to a certain confidence level, and with near optimal computational work. We also present novel dual-weighted residual expansions for fast estimation of weak and strong errors arising from the MLMC methodology. Regarding the statistical inference

  17. Network analysis reveals multiscale controls on streamwater chemistry

    Science.gov (United States)

    McGuire, Kevin J.; Torgersen, Christian E.; Likens, Gene E.; Buso, Donald C.; Lowe, Winsor H.; Bailey, Scott W.

    2014-01-01

    By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in an entire fifth-order stream network. These samples were analyzed for an exhaustive suite of chemical constituents. The fine grain and broad extent of this study design allowed us to quantify spatial patterns over a range of scales by using empirical semivariograms that explicitly incorporated network topology. Here, we show that spatial structure, as determined by the characteristic shape of the semivariograms, differed both among chemical constituents and by spatial relationship (flow-connected, flow-unconnected, or Euclidean). Spatial structure was apparent at either a single scale or at multiple nested scales, suggesting separate processes operating simultaneously within the stream network and surrounding terrestrial landscape. Expected patterns of spatial dependence for flow-connected relationships (e.g., increasing homogeneity with downstream distance) occurred for some chemical constituents (e.g., dissolved organic carbon, sulfate, and aluminum) but not for others (e.g., nitrate, sodium). By comparing semivariograms for the different chemical constituents and spatial relationships, we were able to separate effects on streamwater chemistry of (i) fine-scale versus broad-scale processes and (ii) in-stream processes versus landscape controls. These findings provide insight on the hierarchical scaling of local, longitudinal, and landscape processes that drive biogeochemical patterns in stream networks.

  18. Network analysis reveals multiscale controls on streamwater chemistry.

    Science.gov (United States)

    McGuire, Kevin J; Torgersen, Christian E; Likens, Gene E; Buso, Donald C; Lowe, Winsor H; Bailey, Scott W

    2014-05-13

    By coupling synoptic data from a basin-wide assessment of streamwater chemistry with network-based geostatistical analysis, we show that spatial processes differentially affect biogeochemical condition and pattern across a headwater stream network. We analyzed a high-resolution dataset consisting of 664 water samples collected every 100 m throughout 32 tributaries in an entire fifth-order stream network. These samples were analyzed for an exhaustive suite of chemical constituents. The fine grain and broad extent of this study design allowed us to quantify spatial patterns over a range of scales by using empirical semivariograms that explicitly incorporated network topology. Here, we show that spatial structure, as determined by the characteristic shape of the semivariograms, differed both among chemical constituents and by spatial relationship (flow-connected, flow-unconnected, or Euclidean). Spatial structure was apparent at either a single scale or at multiple nested scales, suggesting separate processes operating simultaneously within the stream network and surrounding terrestrial landscape. Expected patterns of spatial dependence for flow-connected relationships (e.g., increasing homogeneity with downstream distance) occurred for some chemical constituents (e.g., dissolved organic carbon, sulfate, and aluminum) but not for others (e.g., nitrate, sodium). By comparing semivariograms for the different chemical constituents and spatial relationships, we were able to separate effects on streamwater chemistry of (i) fine-scale versus broad-scale processes and (ii) in-stream processes versus landscape controls. These findings provide insight on the hierarchical scaling of local, longitudinal, and landscape processes that drive biogeochemical patterns in stream networks.

  19. Assessing the impact of Narasin on biogeochemical N-cycling in unsaturated soil.

    Science.gov (United States)

    Devries, S. L.; Loving, M.; Logozzo, L. A.; Zhang, P.

    2016-12-01

    Agricultural soils are exposed to Narasin, an anti-coccidiodal drug, when poultry litter is applied as a nitrogen fertilizer. Though it has a relatively short half-life in soil, narasin may persist at concentrations ranging from pg·kg-1 to ng·kg-1. A recent study reported that that exposure in this range affect the composition of soil microbial communities, leading to delayed or modified rates of biogeochemical nitrogen redox reactions. The objective of this experiment was to conduct a comprehensive examination into the effects of 1-1000 ng kg-1 Narasin on the rates of nitrogen mineralization, nitrification, and denitrification as well as the associated impacts on soil N availability and N2O losses. Soils tested at 40%, 60%, and 80% WFPS showed that ultralow doses of narasin (1-1000 ng kg-1) can significantly alter one or more steps in the N cycle in ways that may impact N availability to crop plants and increase non-point source N pollution.

  20. A soil-landscape framework for understanding spatial and temporal variability in biogeochemical processes in catchments

    Science.gov (United States)

    McGuire, K. J.; Bailey, S. W.; Ross, D. S.

    2017-12-01

    Heterogeneity in biophysical properties within catchments challenges how we quantify and characterize biogeochemical processes and interpret catchment outputs. Interactions between the spatiotemporal variability of hydrological states and fluxes and soil development can spatially structure catchments, leading to a framework for understanding patterns in biogeochemical processes. In an upland, glaciated landscape at the Hubbard Brook Experimental Forest (HBEF) in New Hampshire, USA, we are embracing the structure and organization of soils to understand the spatial relations between runoff production zones, distinct soil-biogeochemical environments, and solute retention and release. This presentation will use observations from the HBEF to demonstrate that a soil-landscape framework is essential in understanding the spatial and temporal variability of biogeochemical processes in this catchment. Specific examples will include how laterally developed soils reveal the location of active runoff production zones and lead to gradients in primary mineral dissolution and the distribution of weathering products along hillslopes. Soil development patterns also highlight potential carbon and nitrogen cycling hotspots, differentiate acidic conditions, and affect the regulation of surface water quality. Overall, this work demonstrates the importance of understanding the landscape-level structural organization of soils in characterizing the variation and extent of biogeochemical processes that occur in catchments.

  1. A hydrogeomorphic river network model predicts where and why hyporheic exchange is important in large basins

    Science.gov (United States)

    Gomez-Velez, Jesus D.; Harvey, Judson W.

    2014-09-01

    Hyporheic exchange has been hypothesized to have basin-scale consequences; however, predictions throughout river networks are limited by available geomorphic and hydrogeologic data and by models that can analyze and aggregate hyporheic exchange flows across large spatial scales. We developed a parsimonious but physically based model of hyporheic flow for application in large river basins: Networks with EXchange and Subsurface Storage (NEXSS). We applied NEXSS across a broad range of geomorphic diversity in river reaches and synthetic river networks. NEXSS demonstrates that vertical exchange beneath submerged bed forms rather than lateral exchange through meanders dominates hyporheic fluxes and turnover rates along river corridors. Per kilometer, low-order streams have a biogeochemical potential at least 2 orders of magnitude larger than higher-order streams. However, when biogeochemical potential is examined per average length of each stream order, low- and high-order streams were often found to be comparable. As a result, the hyporheic zone's intrinsic potential for biogeochemical transformations is comparable across different stream orders, but the greater river miles and larger total streambed area of lower order streams result in the highest cumulative impact from low-order streams. Lateral exchange through meander banks may be important in some cases but generally only in large rivers.

  2. A hydrogeomorphic river network model predicts where and why hyporheic exchange is important in large basins

    Science.gov (United States)

    Gomez-Velez, Jesus D.; Harvey, Judson

    2014-01-01

    Hyporheic exchange has been hypothesized to have basin-scale consequences; however, predictions throughout river networks are limited by available geomorphic and hydrogeologic data and by models that can analyze and aggregate hyporheic exchange flows across large spatial scales. We developed a parsimonious but physically based model of hyporheic flow for application in large river basins: Networks with EXchange and Subsurface Storage (NEXSS). We applied NEXSS across a broad range of geomorphic diversity in river reaches and synthetic river networks. NEXSS demonstrates that vertical exchange beneath submerged bed forms rather than lateral exchange through meanders dominates hyporheic fluxes and turnover rates along river corridors. Per kilometer, low-order streams have a biogeochemical potential at least 2 orders of magnitude larger than higher-order streams. However, when biogeochemical potential is examined per average length of each stream order, low- and high-order streams were often found to be comparable. As a result, the hyporheic zone's intrinsic potential for biogeochemical transformations is comparable across different stream orders, but the greater river miles and larger total streambed area of lower order streams result in the highest cumulative impact from low-order streams. Lateral exchange through meander banks may be important in some cases but generally only in large rivers.

  3. Design of an Adaptive-Neural Network Attitude Controller of a Satellite using Reaction Wheels

    Directory of Open Access Journals (Sweden)

    Abbas Ajorkar

    2015-04-01

    Full Text Available In this paper, an adaptive attitude control algorithm is developed based on neural network for a satellite using four reaction wheels in a tetrahedron configuration. Then, an attitude control based on feedback linearization control has been designed and uncertainties in the moment of inertia matrix and disturbances torque have been considered. In order to eliminate the effect of these uncertainties, a multilayer neural network with back-propagation law is designed. In this structure, the parameters of the moment of inertia matrix and external disturbances are estimated and used in feedback linearization control law. Finally, the performance of the designed attitude controller is investigated by several simulations.

  4. Metadislocation reactions and metadislocation networks in the complex metallic alloy ξ'-Al-Pd-Mn

    International Nuclear Information System (INIS)

    Heggen, Marc; Feuerbacher, Michael

    2005-01-01

    Metadislocations are novel structural defects firstly observed in the complex metallic alloy ξ'-Al-Pd-Mn. We present a transmission electron microscopy study on metadislocation reactions and networks. It is shown that metadislocations can dissociate into partials, which leads to a decrease of the elastic line energy. Connected groups of metadislocations can assume large and complex network structures with large total Burgers vectors. However, the local elastic strain at the individual metadislocation cores as well as the fault-plane energies remain small. By this mechanism, effective large Burgers vectors, contributing massively to plastic strain, can be distributed over a large portion of the material

  5. Mittag-Leffler synchronization of fractional neural networks with time-varying delays and reaction-diffusion terms using impulsive and linear controllers.

    Science.gov (United States)

    Stamova, Ivanka; Stamov, Gani

    2017-12-01

    In this paper, we propose a fractional-order neural network system with time-varying delays and reaction-diffusion terms. We first develop a new Mittag-Leffler synchronization strategy for the controlled nodes via impulsive controllers. Using the fractional Lyapunov method sufficient conditions are given. We also study the global Mittag-Leffler synchronization of two identical fractional impulsive reaction-diffusion neural networks using linear controllers, which was an open problem even for integer-order models. Since the Mittag-Leffler stability notion is a generalization of the exponential stability concept for fractional-order systems, our results extend and improve the exponential impulsive control theory of neural network system with time-varying delays and reaction-diffusion terms to the fractional-order case. The fractional-order derivatives allow us to model the long-term memory in the neural networks, and thus the present research provides with a conceptually straightforward mathematical representation of rather complex processes. Illustrative examples are presented to show the validity of the obtained results. We show that by means of appropriate impulsive controllers we can realize the stability goal and to control the qualitative behavior of the states. An image encryption scheme is extended using fractional derivatives. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Metal phosphonate coordination networks and frameworks as precursors of electrocatalysts for the hydrogen and oxygen evolution reactions

    Science.gov (United States)

    Zhang, Rui; El-Refaei, Sayed M.; Russo, Patrícia A.; Pinna, Nicola

    2018-05-01

    The hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) play key roles in the conversion of energy derived from renewable energy sources into chemical energy. Efficient, robust, and inexpensive electrocatalysts are necessary for driving these reactions at high rates at low overpotentials and minimize energetic losses. Recently, electrocatalysts derived from hybrid metal phosphonate compounds have shown high activity for the HER or OER. We review here the utilization of metal phosphonate coordination networks and metal-organic frameworks as precursors/templates for transition-metal phosphides, phosphates, or oxyhydroxides generated in situ in alkaline solutions, and their electrocatalytic performance in HER or OER.

  7. Surrogate-Based Optimization of Biogeochemical Transport Models

    Science.gov (United States)

    Prieß, Malte; Slawig, Thomas

    2010-09-01

    First approaches towards a surrogate-based optimization method for a one-dimensional marine biogeochemical model of NPZD type are presented. The model, developed by Oschlies and Garcon [1], simulates the distribution of nitrogen, phytoplankton, zooplankton and detritus in a water column and is driven by ocean circulation data. A key issue is to minimize the misfit between the model output and given observational data. Our aim is to reduce the overall optimization cost avoiding expensive function and derivative evaluations by using a surrogate model replacing the high-fidelity model in focus. This in particular becomes important for more complex three-dimensional models. We analyse a coarsening in the discretization of the model equations as one way to create such a surrogate. Here the numerical stability crucially depends upon the discrete stepsize in time and space and the biochemical terms. We show that for given model parameters the level of grid coarsening can be choosen accordingly yielding a stable and satisfactory surrogate. As one example of a surrogate-based optimization method we present results of the Aggressive Space Mapping technique (developed by John W. Bandler [2, 3]) applied to the optimization of this one-dimensional biogeochemical transport model.

  8. Linking Chaotic Advection with Subsurface Biogeochemical Processes

    Science.gov (United States)

    Mays, D. C.; Freedman, V. L.; White, S. K.; Fang, Y.; Neupauer, R.

    2017-12-01

    This work investigates the extent to which groundwater flow kinematics drive subsurface biogeochemical processes. In terms of groundwater flow kinematics, we consider chaotic advection, whose essential ingredient is stretching and folding of plumes. Chaotic advection is appealing within the context of groundwater remediation because it has been shown to optimize plume spreading in the laminar flows characteristic of aquifers. In terms of subsurface biogeochemical processes, we consider an existing model for microbially-mediated reduction of relatively mobile uranium(VI) to relatively immobile uranium(IV) following injection of acetate into a floodplain aquifer beneath a former uranium mill in Rifle, Colorado. This model has been implemented in the reactive transport code eSTOMP, the massively parallel version of STOMP (Subsurface Transport Over Multiple Phases). This presentation will report preliminary numerical simulations in which the hydraulic boundary conditions in the eSTOMP model are manipulated to simulate chaotic advection resulting from engineered injection and extraction of water through a manifold of wells surrounding the plume of injected acetate. This approach provides an avenue to simulate the impact of chaotic advection within the existing framework of the eSTOMP code.

  9. The effect of biogeochemical processes on pH

    NARCIS (Netherlands)

    Soetaert, K.E.R.; Hofmann, A.F.; Middelburg, J.J.; Meysman, F.J.R.; Greenwood, J.E.

    2007-01-01

    The impact of biogeochemical and physical processes on aquatic chemistry is usually expressed in terms of alkalinity. Here we show how to directly calculate the effect of single processes on pH. Under the assumptions of equilibrium and electroneutrality, the rate of change of pH can be calculated as

  10. Report on the IAEA technical meeting on network of nuclear reaction data centres

    Energy Technology Data Exchange (ETDEWEB)

    Schwerer, O [IAEA Nuclear Data Section, Vienna (Austria)

    2006-12-15

    An IAEA Technical Meeting on the Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting) was held at IAEA Headquarters, Vienna, Austria, from 25 to 28 September 2006. The meeting was attended by 19 participants from 10 cooperating data centres of six Member States and two international organizations. A summary of the meeting is given in this report, along with the conclusions, actions, and status reports of the participating data centres. (author)

  11. Report on the IAEA technical meeting on network of nuclear reaction data centres

    International Nuclear Information System (INIS)

    Schwerer, O.

    2006-12-01

    An IAEA Technical Meeting on the Network of Nuclear Reaction Data Centres (biennial Data Centre Heads Meeting) was held at IAEA Headquarters, Vienna, Austria, from 25 to 28 September 2006. The meeting was attended by 19 participants from 10 cooperating data centres of six Member States and two international organizations. A summary of the meeting is given in this report, along with the conclusions, actions, and status reports of the participating data centres. (author)

  12. How to `Elk-test' biogeochemical models in a data rich world? (Invited)

    Science.gov (United States)

    Reichstein, M.; Ciais, P.; Seneviratne, S. I.; Carvalhais, N.; Dalmonech, D.; Jung, M.; Luo, Y.; Mahecha, M. D.; Moffat, A. M.; Tomelleri, E.; Zaehle, S.

    2010-12-01

    Process-oriented biogeochemical models are a primary tool that has been used to project future states of climate and ecosystems in the earth system in response to anthropogenic and other forcing, and receive tremendous attention also in the context us the planned assessment report AR5 by the IPCC. However, model intercomparison and data-model comparison studies indicate large uncertainties regarding predictions of global interactions between atmosphere and biosphere. Rigorous scientific testing of these models is essential but very challenging, largely because neither it is technically and ethically possible to perform global earth-scale experiments, nor do we have replicate Earths for hypothesis testing. Hence, model evaluations have to rely on monitoring data such as ecological observation networks, global remote sensing or short-term and small-scale experiments. Here, we critically examine strategies of how model evaluations have been performed with a particular emphasis on terrestrial ecosystems. Often weak ‘validations’ are being presented which do not take advantage of all the relevant information in the observed data, but also apparent falsifications are made, that are hampered by a confusion of system processes with system behavior. We propose that a stronger integration of recent advances in pattern-oriented and system-oriented methodologies will lead to more satisfying earth system model evaluation and development, and show a few enlightening examples from terrestrial biogeochemical modeling and other disciplines. Moreover it is crucial to take advantage of the multidimensional nature of arising earth observation data sets which should be matched by models simultaneously, instead of relying on univariate simple comparisons. A new critical model evaluation is needed to improve future IPCC assessments in order to reduce uncertainties by distinguishing plausible simulation trajectories from fairy tales.

  13. Stochastic exponential stability of the delayed reaction-diffusion recurrent neural networks with Markovian jumping parameters

    International Nuclear Information System (INIS)

    Wang Linshan; Zhang Zhe; Wang Yangfan

    2008-01-01

    Some criteria for the global stochastic exponential stability of the delayed reaction-diffusion recurrent neural networks with Markovian jumping parameters are presented. The jumping parameters considered here are generated from a continuous-time discrete-state homogeneous Markov process, which are governed by a Markov process with discrete and finite state space. By employing a new Lyapunov-Krasovskii functional, a linear matrix inequality (LMI) approach is developed to establish some easy-to-test criteria of global exponential stability in the mean square for the stochastic neural networks. The criteria are computationally efficient, since they are in the forms of some linear matrix inequalities

  14. Predicting adverse drug reaction profiles by integrating protein interaction networks with drug structures.

    Science.gov (United States)

    Huang, Liang-Chin; Wu, Xiaogang; Chen, Jake Y

    2013-01-01

    The prediction of adverse drug reactions (ADRs) has become increasingly important, due to the rising concern on serious ADRs that can cause drugs to fail to reach or stay in the market. We proposed a framework for predicting ADR profiles by integrating protein-protein interaction (PPI) networks with drug structures. We compared ADR prediction performances over 18 ADR categories through four feature groups-only drug targets, drug targets with PPI networks, drug structures, and drug targets with PPI networks plus drug structures. The results showed that the integration of PPI networks and drug structures can significantly improve the ADR prediction performance. The median AUC values for the four groups were 0.59, 0.61, 0.65, and 0.70. We used the protein features in the best two models, "Cardiac disorders" (median-AUC: 0.82) and "Psychiatric disorders" (median-AUC: 0.76), to build ADR-specific PPI networks with literature supports. For validation, we examined 30 drugs withdrawn from the U.S. market to see if our approach can predict their ADR profiles and explain why they were withdrawn. Except for three drugs having ADRs in the categories we did not predict, 25 out of 27 withdrawn drugs (92.6%) having severe ADRs were successfully predicted by our approach. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Looking for chemical reaction networks exhibiting a drift along a manifold of marginally stable states.

    Science.gov (United States)

    Brogioli, Doriano

    2013-02-07

    I recently reported some examples of mass-action equations that have a continuous manifold of marginally stable stationary states [Brogioli, D., 2010. Marginally stable chemical systems as precursors of life. Phys. Rev. Lett. 105, 058102; Brogioli, D., 2011. Marginal stability in chemical systems and its relevance in the origin of life. Phys. Rev. E 84, 031931]. The corresponding chemical reaction networks show nonclassical effects, i.e. a violation of the mass-action equations, under the effect of the concentration fluctuations: the chemical system drifts along the marginally stable states. I proposed that this effect is potentially involved in abiogenesis. In the present paper, I analyze the mathematical properties of mass-action equations of marginally stable chemical reaction networks. The marginal stability implies that the mass-action equations obey some conservation law; I show that the mathematical properties of the conserved quantity characterize the motion along the marginally stable stationary state manifold, i.e. they allow to predict if the fluctuations give rise to a random walk or a drift under the effect of concentration fluctuations. Moreover, I show that the presence of the drift along the manifold of marginally stable stationary-states is a critical property, i.e. at least one of the reaction constants must be fine tuned in order to obtain the drift. Copyright © 2012 Elsevier Ltd. All rights reserved.

  16. Flows, scaling, and the control of moment hierarchies for stochastic chemical reaction networks

    Science.gov (United States)

    Smith, Eric; Krishnamurthy, Supriya

    2017-12-01

    Stochastic chemical reaction networks (CRNs) are complex systems that combine the features of concurrent transformation of multiple variables in each elementary reaction event and nonlinear relations between states and their rates of change. Most general results concerning CRNs are limited to restricted cases where a topological characteristic known as deficiency takes a value 0 or 1, implying uniqueness and positivity of steady states and surprising, low-information forms for their associated probability distributions. Here we derive equations of motion for fluctuation moments at all orders for stochastic CRNs at general deficiency. We show, for the standard base case of proportional sampling without replacement (which underlies the mass-action rate law), that the generator of the stochastic process acts on the hierarchy of factorial moments with a finite representation. Whereas simulation of high-order moments for many-particle systems is costly, this representation reduces the solution of moment hierarchies to a complexity comparable to solving a heat equation. At steady states, moment hierarchies for finite CRNs interpolate between low-order and high-order scaling regimes, which may be approximated separately by distributions similar to those for deficiency-zero networks and connected through matched asymptotic expansions. In CRNs with multiple stable or metastable steady states, boundedness of high-order moments provides the starting condition for recursive solution downward to low-order moments, reversing the order usually used to solve moment hierarchies. A basis for a subset of network flows defined by having the same mean-regressing property as the flows in deficiency-zero networks gives the leading contribution to low-order moments in CRNs at general deficiency, in a 1 /n expansion in large particle numbers. Our results give a physical picture of the different informational roles of mean-regressing and non-mean-regressing flows and clarify the dynamical

  17. [Ammonia-oxidizing archaea and their important roles in nitrogen biogeochemical cycling: a review].

    Science.gov (United States)

    Liu, Jing-Jing; Wu, Wei-Xiang; Ding, Ying; Shi, De-Zhi; Chen, Ying-Xu

    2010-08-01

    As the first step of nitrification, ammonia oxidation is the key process in global nitrogen biogeochemical cycling. So far, the autotrophic ammonia-oxidizing bacteria (AOB) in the beta- and gamma-subgroups of proteobacteria have been considered as the most important contributors to ammonia oxidation, but the recent researches indicated that ammonia-oxidizing archaea (AOA) are widely distributed in various kinds of ecosystems and quantitatively predominant, playing important roles in the global nitrogen biogeochemical cycling. This paper reviewed the morphological, physiological, and ecological characteristics and the molecular phylogenies of AOA, and compared and analyzed the differences and similarities of the ammonia monooxygenase (AMO) and its encoding genes between AOA and AOB. In addition, the potential significant roles of AOA in nitrogen biogeochemical cycling in aquatic and terrestrial ecosystems were summarized, and the future research directions of AOA in applied ecology and environmental protection were put forward.

  18. Summary Report of the Technical Meeting on International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Otsuka, Naohiko

    2013-07-01

    This report summarizes the IAEA Technical Meeting on the International Network of Nuclear Reaction Data Centres, held at the IAEA Headquarters in Vienna, Austria from 23 to 25 April 2013. The meeting was attended by 24 participants representing 13 cooperative centres from 8 Member States and 2 International Organisations. A summary of the meeting is given in this report along with the conclusions and actions. (author)

  19. CLM4-BeTR, a generic biogeochemical transport and reaction module for CLM4: model development, evaluation, and application

    Directory of Open Access Journals (Sweden)

    J. Y. Tang

    2013-01-01

    Full Text Available To improve regional and global biogeochemistry modeling and climate predictability, we have developed a generic reactive transport module for the land model CLM4 (called CLM4-BeTR (Biogeochemical Transport and Reactions. CLM4-BeTR represents the transport, interactions, and biotic and abiotic transformations of an arbitrary number of tracers (aka chemical species in an arbitrary number of phases (e.g., dissolved, gaseous, sorbed, aggregate. An operator splitting approach was employed and consistent boundary conditions were derived for each modeled sub-process. Aqueous tracer fluxes, associated with hydrological processes such as surface run-on and run-off, belowground drainage, and ice to liquid conversion were also computed consistently with the bulk water fluxes calculated by the soil physics module in CLM4. The transport code was evaluated and found in good agreement with several analytical test cases using a time step of 30 min. The model was then applied at the Harvard Forest site with a representation of depth-dependent belowground biogeochemistry. The results indicated that, at this site, (1 CLM4-BeTR was able to simulate soil–surface CO2 effluxes and soil CO2 profiles accurately; (2 the transient surface CO2 effluxes calculated based on the tracer transport mechanism were in general not equal to the belowground CO2 production rates with the magnitude of the difference being a function of averaging timescale and site conditions: differences were large (−20 ~ 20% on hourly, smaller (−5 ~ 5% at daily timescales, and persisted to the monthly timescales with a smaller magnitude (<4%; (3 losses of CO2 through processes other than surface gas efflux were less than 1% of the overall soil respiration; and (4 the contributions of root respiration and heterotrophic respiration have distinct temporal signals in surface CO2 effluxes and soil CO2 concentrations. The

  20. Biogeochemical response to widespread anoxia in the past ocean

    NARCIS (Netherlands)

    Ruvalcaba Baroni, I.

    2015-01-01

    Oxygen is a key element for life on earth. Oxygen concentrations in the ocean vary greatly in space and time. These changes are regulated by various physical and biogeochemical processes, such as primary productivity, sea surface temperatures and ocean circulation. In the geological past, several

  1. Report on the IAEA technical meeting on network of nuclear reaction data centres

    International Nuclear Information System (INIS)

    Pronyaev, V.G.; Schwerer, O.; Nichols, A.L.

    2002-08-01

    An IAEA Technical Meeting on the Network of Nuclear Reaction Data Centres (and the biennial Data Centre Heads' Meeting) was held at the OECD Nuclear Energy Agency, Issy-les-Moulineaux (near Paris), France, from 27 to 30 May 2002. The meeting was attended by 21 participants from 12 co-operating data centres of six Member States and two international organizations. This report contains the meeting summary, conclusions and actions, status reports of the participating data centres, and working papers considered. (author)

  2. Deep-Sea Microbes: Linking Biogeochemical Rates to -Omics Approaches

    Science.gov (United States)

    Herndl, G. J.; Sintes, E.; Bayer, B.; Bergauer, K.; Amano, C.; Hansman, R.; Garcia, J.; Reinthaler, T.

    2016-02-01

    Over the past decade substantial progress has been made in determining deep ocean microbial activity and resolving some of the enigmas in understanding the deep ocean carbon flux. Also, metagenomics approaches have shed light onto the dark ocean's microbes but linking -omics approaches to biogeochemical rate measurements are generally rare in microbial oceanography and even more so for the deep ocean. In this presentation, we will show by combining metagenomics, -proteomics and biogeochemical rate measurements on the bulk and single-cell level that deep-sea microbes exhibit characteristics of generalists with a large genome repertoire, versatile in utilizing substrate as revealed by metaproteomics. This is in striking contrast with the apparently rather uniform dissolved organic matter pool in the deep ocean. Combining the different -omics approaches with metabolic rate measurements, we will highlight some major inconsistencies and enigmas in our understanding of the carbon cycling and microbial food web structure in the dark ocean.

  3. Reaction-diffusion-like formalism for plastic neural networks reveals dissipative solitons at criticality

    Science.gov (United States)

    Grytskyy, Dmytro; Diesmann, Markus; Helias, Moritz

    2016-06-01

    Self-organized structures in networks with spike-timing dependent synaptic plasticity (STDP) are likely to play a central role for information processing in the brain. In the present study we derive a reaction-diffusion-like formalism for plastic feed-forward networks of nonlinear rate-based model neurons with a correlation sensitive learning rule inspired by and being qualitatively similar to STDP. After obtaining equations that describe the change of the spatial shape of the signal from layer to layer, we derive a criterion for the nonlinearity necessary to obtain stable dynamics for arbitrary input. We classify the possible scenarios of signal evolution and find that close to the transition to the unstable regime metastable solutions appear. The form of these dissipative solitons is determined analytically and the evolution and interaction of several such coexistent objects is investigated.

  4. Summary report on [IAEA] technical meeting of the International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Dunaeva, S.; Otsuka, N.; Schwerer, O.

    2009-08-01

    An IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres was held at the IAEA Headquarters in Vienna from 25 to 26 May 2009. The meeting was attended by 23 participants from 13 cooperating data centres. A summary of the meeting is given in this report, along with the conclusions, actions, and status report of the participating data centres. (author)

  5. Green Infrastructure Increases Biogeochemical Responsiveness, Vegetation Growth and Decreases Runoff in a Semi-Arid City, Tucson, AZ, USA

    Science.gov (United States)

    Meixner, T.; Papuga, S. A.; Luketich, A. M.; Rockhill, T.; Gallo, E. L.; Anderson, J.; Salgado, L.; Pope, K.; Gupta, N.; Korgaonkar, Y.; Guertin, D. P.

    2017-12-01

    Green Infrastructure (GI) is often viewed as a mechanism to minimize the effects of urbanization on hydrology, water quality, and other ecosystem services (including the urban heat island). Quantifying the effects of GI requires field measurements of the dimensions of biogeochemical, ecosystem, and hydrologic function that we expect GI to impact. Here we investigated the effect of GI features in Tucson, Arizona which has a low intensity winter precipitation regime and a high intensity summer regime. We focused on understanding the effect of GI on soil hydraulic and biogeochemical properties as well as the effect on vegetation and canopy temperature. Our results demonstrate profound changes in biogeochemical and hydrologic properties and vegetation growth between GI systems and nearby control sites. In terms of hydrologic properties GI soils had increased water holding capacity and hydraulic conductivity. GI soils also have higher total carbon, total nitrogen, and organic matter in general than control soils. Furthermore, we tested the sampled soils (control and GI) for differences in biogeochemical response upon wetting. GI soils had larger respiration responses indicating greater biogeochemical activity overall. Long-term Lidar surveys were used to investigate the differential canopy growth of GI systems versus control sites. The results of this analysis indicate that while a significant amount of time is needed to observe differences in canopy growth GI features due increase tree size and thus likely impact street scale ambient temperatures. Additionally monitoring of transpiration, soil moisture, and canopy temperature demonstrates that GI features increase vegetation growth and transpiration and reduce canopy temperatures. These biogeochemical and ecohydrologic results indicate that GI can increase the biogeochemical processing of soils and increase tree growth and thus reduce urban ambient temperatures.

  6. Greenland's glacial fjords and their role in regional biogeochemical dynamics.

    Science.gov (United States)

    Crosby, J.; Arndt, S.

    2017-12-01

    Greenland's coastal fjords serve as important pathways that connect the Greenland Ice Sheet (GrIS) and the surrounding oceans. They export seasonal glacial meltwater whilst being significant sites of primary production. These fjords are home to some of the most productive ecosystems in the world and possess high socio-economic value via fisheries. A growing number of studies have proposed the GrIS as an underappreciated yet significant source of nutrients to surrounding oceans. Acting as both transfer routes and sinks for glacial nutrient export, fjords have the potential to act as significant biogeochemical processors, yet remain underexplored. Critically, an understanding of the quantitative contribution of fjords to carbon and nutrient budgets is lacking, with large uncertainties associated with limited availability of field data and the lack of robust upscaling approaches. To close this knowledge gap we developed a coupled 2D physical-biogeochemical model of the Godthåbsfjord system, a sub-Arctic sill fjord in southwest Greenland, to quantitatively assess the impact of nutrients exported from the GrIS on fjord primary productivity and biogeochemical dynamics. Glacial meltwater is found to be a key driver of fjord-scale circulation patterns, whilst tracer simulations reveal the relative nutrient contributions from meltwater-driven upwelling and meltwater export from the GrIS. Hydrodynamic circulation patterns and freshwater transit times are explored to provide a first understanding of the glacier-fjord-ocean continuum, demonstrating the complex pattern of carbon and nutrient cycling at this critical land-ocean interface.

  7. Summary Report of the Technical Meeting on International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Otsuka, Naohiko

    2012-06-01

    This report summarizes the IAEA Technical Meeting on the International Network of Nuclear Reaction Data Centres, held at the OECD Nuclear Energy Agency (NEA) in Issy-les-Moulineaux, France from 16 to 19 April 2012. The meeting was attended by twenty-three participants representing thirteen cooperative centres from eight Member States and two International Organisations. A summary of the meeting is given in this report along with the conclusions and actions. (author)

  8. Report on the IAEA technical meeting on the network of nuclear reaction data centres

    Energy Technology Data Exchange (ETDEWEB)

    Schwerer, O [International Atomic Energy Agency, Nuclear Data Section, Vienna (Austria)

    2006-02-15

    Results of the IAEA Technical meeting on the Network of Nuclear Reaction Data Centres held at the IAEA Headquarters, Vienna, Austria, 12 to 14 October 2005, are summarized in this report. The meeting was attended by 16 participants from 11 co-operating data centres of six Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, and status reports of the participating data centres. (author)

  9. Report on the IAEA technical meeting on the network of nuclear reaction data centres

    International Nuclear Information System (INIS)

    Schwerer, O.

    2006-02-01

    Results of the IAEA Technical meeting on the Network of Nuclear Reaction Data Centres held at the IAEA Headquarters, Vienna, Austria, 12 to 14 October 2005, are summarized in this report. The meeting was attended by 16 participants from 11 co-operating data centres of six Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, and status reports of the participating data centres. (author)

  10. Targeted quantification of functional enzyme dynamics in environmental samples for microbially mediated biogeochemical processes: Targeted quantification of functional enzyme dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Li, Minjing [School of Environmental Studies, China University of Geosciences, Wuhan 430074 People' s Republic of China; Gao, Yuqian [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Qian, Wei-Jun [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Shi, Liang [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Liu, Yuanyuan [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Nelson, William C. [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Nicora, Carrie D. [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Resch, Charles T. [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Thompson, Christopher [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Yan, Sen [School of Environmental Studies, China University of Geosciences, Wuhan 430074 People' s Republic of China; Fredrickson, James K. [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Zachara, John M. [Pacific Northwest National Laboratory, Richland, WA 99354 USA; Liu, Chongxuan [Pacific Northwest National Laboratory, Richland, WA 99354 USA; School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen 518055 People' s Republic of China

    2017-07-13

    Microbially mediated biogeochemical processes are catalyzed by enzymes that control the transformation of carbon, nitrogen, and other elements in environment. The dynamic linkage between enzymes and biogeochemical species transformation has, however, rarely been investigated because of the lack of analytical approaches to efficiently and reliably quantify enzymes and their dynamics in soils and sediments. Herein, we developed a signature peptide-based technique for sensitively quantifying dissimilatory and assimilatory enzymes using nitrate-reducing enzymes in a hyporheic zone sediment as an example. Moreover, the measured changes in enzyme concentration were found to correlate with the nitrate reduction rate in a way different from that inferred from biogeochemical models based on biomass or functional genes as surrogates for functional enzymes. This phenomenon has important implications for understanding and modeling the dynamics of microbial community functions and biogeochemical processes in environments. Our results also demonstrate the importance of enzyme quantification for the identification and interrogation of those biogeochemical processes with low metabolite concentrations as a result of faster enzyme-catalyzed consumption of metabolites than their production. The dynamic enzyme behaviors provide a basis for the development of enzyme-based models to describe the relationship between the microbial community and biogeochemical processes.

  11. Biogeochemical processes on tree islands in the greater everglades: Initiating a new paradigm

    Science.gov (United States)

    Wetzel, P.R.; Sklar, Fred H.; Coronado, C.A.; Troxler, T.G.; Krupa, S.L.; Sullivan, P.L.; Ewe, S.; Price, R.M.; Newman, S.; Orem, W.H.

    2011-01-01

    Scientists' understanding of the role of tree islands in the Everglades has evolved from a plant community of minor biogeochemical importance to a plant community recognized as the driving force for localized phosphorus accumulation within the landscape. Results from this review suggest that tree transpiration, nutrient infiltration from the soil surface, and groundwater flow create a soil zone of confluence where nutrients and salts accumulate under the head of a tree island during dry periods. Results also suggest accumulated salts and nutrients are flushed downstream by regional water flows during wet periods. That trees modulate their environment to create biogeochemical hot spots and strong nutrient gradients is a significant ecological paradigm shift in the understanding of the biogeochemical processes in the Everglades. In terms of island sustainability, this new paradigm suggests the need for distinct dry-wet cycles as well as a hydrologic regime that supports tree survival. Restoration of historic tree islands needs further investigation but the creation of functional tree islands is promising. Copyright ?? 2011 Taylor & Francis Group, LLC.

  12. Delay-induced Turing-like waves for one-species reaction-diffusion model on a network

    Science.gov (United States)

    Petit, Julien; Carletti, Timoteo; Asllani, Malbor; Fanelli, Duccio

    2015-09-01

    A one-species time-delay reaction-diffusion system defined on a complex network is studied. Traveling waves are predicted to occur following a symmetry-breaking instability of a homogeneous stationary stable solution, subject to an external nonhomogeneous perturbation. These are generalized Turing-like waves that materialize in a single-species populations dynamics model, as the unexpected byproduct of the imposed delay in the diffusion part. Sufficient conditions for the onset of the instability are mathematically provided by performing a linear stability analysis adapted to time-delayed differential equations. The method here developed exploits the properties of the Lambert W-function. The prediction of the theory are confirmed by direct numerical simulation carried out for a modified version of the classical Fisher model, defined on a Watts-Strogatz network and with the inclusion of the delay.

  13. Soil biogeochemical and fungal patterns across a precipitation gradient in the lowland tropical rainforests of French Guiana

    Science.gov (United States)

    Soong, J.; Verbruggen, E.; Janssens, I.

    2016-12-01

    The Guyafor network contains over 12 pristine tropical rainforest long-term research sites throughout French Guiana, with a focus on vegetation and environmental monitoring at regular intervals. However, biogeochemical and belowground insights are needed to complete the picture of ecosystem functioning in these lowland tropical rainforests, which are critical to Earth's water and energy balance. Improving our biogeochemical understanding of these ecosystems is needed to improve Earth System Models, which poorly represent tropical systems. In July 2015 we sampled soils and litter from 12 of the Guyafor permanent plots in French Guiana spanning a mean annual precipitation gradient of over 2000 mm per year. We measured soil texture, pH, C, N and available P stocks in the top 30 cm, and fungal biodiversity using ITS DNA sequencing and characterized soil organic matter (SOM) C, N and P distribution among physically defined SOM fractions. We also measured litter layer standing stocks and CNP stoichiometry. We found significant stocks of SOM in the top 30 cm of the soil varying by a factor of 4 in the top 30 cm of soil with a negative correlation of arbuscular mycorrhizal fungi and soil C and N with available P. Available P was also a strong predictor of fungal community composition. Furthermore there is evidence for precipitation and mineralogical influences on leaf litter and SOM dynamics highlighting the importance of heterogeneity in tropical soil substrates and sub-climates in better understanding the biogeochemistry of tropical ecosystems.

  14. From Position-Specific Labeling to Environmental Fluxomics: Elucidating Biogeochemical Cycles from the Metabolic Perspective (BG Division Outstanding ECS Award Lecture)

    Science.gov (United States)

    Dippold, Michaela; Apostel, Carolin; Dijkstra, Paul; Kuzyakov, Yakov

    2017-04-01

    Understanding soil and sedimentary organic matter (SOM) dynamics is one of the most important challenges in biogeoscience. To disentangle the fluxes and transformations of C in soils a detailed knowledge on the biochemical pathways and its controlling factors is required. Biogeochemists' view on the C transformation of microorganisms in soil has rarely exceed a strongly simplified concept assuming that C gets either oxidized to CO2 via the microbial catabolism or incorporated into biomass via the microbial anabolism. Biochemists, however, thoroughly identified in the past decades the individual reactions of glycolysis, pentose-phosphate pathway and citric acid cycle underlying the microbial catabolism. At various points within that metabolic network the anabolic fluxes feeding biomass formation branch off. Recent studies on metabolic flux tracing by position-specific isotope labeling allowed tracing these C transformations in soils in situ, an approach which is qunatitatively complemented by metabolic flux modeling. This approach has reached new impact by the cutting-edge combination of position-specific 13C labeling with compound-specific isotope analysis of microbial biomarkers and metabolites which allows 1) tracing specific anabolic pathways in diverse microbial communities in soils and 2) identification of specific pathways of individual functional microbial groups. Thus, the combination of position-specific labeling, compound-specific isotope incorporation in biomarkers and quantitative metabolic flux modelling provide the toolbox for quantitative soil fluxomics. Our studies combining position-specific labeled glucose with amino sugar 13C analysis showed that up to 55% of glucose, incorporated into the glucose derivative glucosamine, first passed glycolysis before allocated back via gluconeogenesis. Similarly, glutamate-derived C is allocated via anaplerotic pathways towards fatty acid synthesis and in parallel to its oxidation in citric acid cycle. Thus

  15. Identifying Understudied Nuclear Reactions by Text-mining the EXFOR Experimental Nuclear Reaction Library

    Energy Technology Data Exchange (ETDEWEB)

    Hirdt, J.A. [Department of Mathematics and Computer Science, St. Joseph' s College, Patchogue, NY 11772 (United States); Brown, D.A., E-mail: dbrown@bnl.gov [National Nuclear Data Center, Brookhaven National Laboratory, Upton, NY 11973-5000 (United States)

    2016-01-15

    The EXFOR library contains the largest collection of experimental nuclear reaction data available as well as the data's bibliographic information and experimental details. We text-mined the REACTION and MONITOR fields of the ENTRYs in the EXFOR library in order to identify understudied reactions and quantities. Using the results of the text-mining, we created an undirected graph from the EXFOR datasets with each graph node representing a single reaction and quantity and graph links representing the various types of connections between these reactions and quantities. This graph is an abstract representation of the connections in EXFOR, similar to graphs of social networks, authorship networks, etc. We use various graph theoretical tools to identify important yet understudied reactions and quantities in EXFOR. Although we identified a few cross sections relevant for shielding applications and isotope production, mostly we identified charged particle fluence monitor cross sections. As a side effect of this work, we learn that our abstract graph is typical of other real-world graphs.

  16. Identifying Understudied Nuclear Reactions by Text-mining the EXFOR Experimental Nuclear Reaction Library

    International Nuclear Information System (INIS)

    Hirdt, J.A.; Brown, D.A.

    2016-01-01

    The EXFOR library contains the largest collection of experimental nuclear reaction data available as well as the data's bibliographic information and experimental details. We text-mined the REACTION and MONITOR fields of the ENTRYs in the EXFOR library in order to identify understudied reactions and quantities. Using the results of the text-mining, we created an undirected graph from the EXFOR datasets with each graph node representing a single reaction and quantity and graph links representing the various types of connections between these reactions and quantities. This graph is an abstract representation of the connections in EXFOR, similar to graphs of social networks, authorship networks, etc. We use various graph theoretical tools to identify important yet understudied reactions and quantities in EXFOR. Although we identified a few cross sections relevant for shielding applications and isotope production, mostly we identified charged particle fluence monitor cross sections. As a side effect of this work, we learn that our abstract graph is typical of other real-world graphs.

  17. High resolution modelling of the biogeochemical processes in the eutrophic Loire River (France)

    Science.gov (United States)

    Minaudo, Camille; Moatar, Florentina; Curie, Florence; Gassama, Nathalie; Billen, Gilles

    2016-04-01

    A biogeochemical model was developed, coupling a physically based water temperature model (T-NET) with a semi-mechanistic biogeochemical model (RIVE, used in ProSe and Riverstrahler models) in order to assess at a fine temporal and spatial resolution the biogeochemical processes in the eutrophic Middle Loire hydrosystem (≈10 000 km², 3361 river segments). The code itself allows parallelized computing, which decreased greatly the calculation time (5 hours for simulating 3 years hourly). We conducted a daily survey during the period 2012-2014 at 2 sampling stations located in the Middle Loire of nutrients, chlorophyll pigments, phytoplankton and physic-chemical variables. This database was used as both input data (upstream Loire boundary) and validation data of the model (basin outlet). Diffuse and non-point sources were assessed based on a land cover analysis and WWTP datasets. The results appeared very sensible to the coefficients governing the dynamic of suspended solids and of phosphorus (sorption/desorption processes) within the model and some parameters needed to be estimated numerically. Both the Lagrangian point of view and fluxes budgets at the seasonal and event-based scale evidenced the biogeochemical functioning of the Loire River. Low discharge levels set up favorable physical conditions for phytoplankton growth (long water travel time, limited water depth, suspended particles sedimentation). Conversely, higher discharge levels highly limited the phytoplankton biomass (dilution of the colony, washing-out, limited travel time, remobilization of suspended sediments increasing turbidity), and most biogeochemical species were basically transferred downstream. When hydrological conditions remained favorable for phytoplankton development, P-availability was the critical factor. However, the model evidenced that most of the P in summer was recycled within the water body: on one hand it was assimilated by the algae biomass, and on the other hand it was

  18. Report on the IAEA technical meeting of the International Network of Nuclear Reaction Data Centres

    Energy Technology Data Exchange (ETDEWEB)

    Schwerer, O; Dunaeva, S [International Atomic Energy Agency, Nuclear Data Section, Vienna (Austria); org, S Dunaeva@iaea [eds.

    2007-11-15

    An IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres was held at IAEA Headquarters, Vienna, Austria, from 8 to 10 October 2007. The meeting was attended by 19 participants from 11 cooperating data centres of six Member States and two international organizations. A summary of the meeting is given in this report, along with the conclusions, actions, and status reports of the participating data centres. (author)

  19. Report on the IAEA technical meeting of the International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Schwerer, O.; Dunaeva, S.; S.Dunaeva@iaea.org

    2007-11-01

    An IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres was held at IAEA Headquarters, Vienna, Austria, from 8 to 10 October 2007. The meeting was attended by 19 participants from 11 cooperating data centres of six Member States and two international organizations. A summary of the meeting is given in this report, along with the conclusions, actions, and status reports of the participating data centres. (author)

  20. The roles of resuspension, diffusion and biogeochemical processes on oxygen dynamics offshore of the Rhône River, France: a numerical modeling study

    Science.gov (United States)

    Moriarty, Julia M.; Harris, Courtney K.; Fennel, Katja; Friedrichs, Marjorie A. M.; Xu, Kehui; Rabouille, Christophe

    2017-04-01

    Observations indicate that resuspension and associated fluxes of organic material and porewater between the seabed and overlying water can alter biogeochemical dynamics in some environments, but measuring the role of sediment processes on oxygen and nutrient dynamics is challenging. A modeling approach offers a means of quantifying these fluxes for a range of conditions, but models have typically relied on simplifying assumptions regarding seabed-water-column interactions. Thus, to evaluate the role of resuspension on biogeochemical dynamics, we developed a coupled hydrodynamic, sediment transport, and biogeochemical model (HydroBioSed) within the Regional Ocean Modeling System (ROMS). This coupled model accounts for processes including the storage of particulate organic matter (POM) and dissolved nutrients within the seabed; fluxes of this material between the seabed and the water column via erosion, deposition, and diffusion at the sediment-water interface; and biogeochemical reactions within the seabed. A one-dimensional version of HydroBioSed was then implemented for the Rhône subaqueous delta in France. To isolate the role of resuspension on biogeochemical dynamics, this model implementation was run for a 2-month period that included three resuspension events; also, the supply of organic matter, oxygen, and nutrients to the model was held constant in time. Consistent with time series observations from the Rhône Delta, model results showed that erosion increased the diffusive flux of oxygen into the seabed by increasing the vertical gradient of oxygen at the seabed-water interface. This enhanced supply of oxygen to the seabed, as well as resuspension-induced increases in ammonium availability in surficial sediments, allowed seabed oxygen consumption to increase via nitrification. This increase in nitrification compensated for the decrease in seabed oxygen consumption due to aerobic remineralization that occurred as organic matter was entrained into the water

  1. Report on the IAEA advisory group meeting on network of nuclear reaction data centres

    Energy Technology Data Exchange (ETDEWEB)

    Pronyaev, V G; Schwerer, O [International Atomic Energy Agency, Nuclear Data Section, Vienna (Austria)

    2000-08-01

    This report summarizes the IAEA Advisory Group Meeting (AGM) on Network of Nuclear Reaction Data Centres, hold at the Institute of Physics and Power Engineering, Obninsk, Russia, 15 to 19 May 2000. The meeting was attended by 28 participants from 13 co-operating data centres from seven Member States and two International Organizations. The report contains a meeting summary, the conclusions and actions, progress and status reports of the participating data centres and working papers considered at the meeting. (author)

  2. A state-space Bayesian framework for estimating biogeochemical transformations using time-lapse geophysical data

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J.; Hubbard, S.; Williams, K.; Pride, S.; Li, L.; Steefel, C.; Slater, L.

    2009-04-15

    We develop a state-space Bayesian framework to combine time-lapse geophysical data with other types of information for quantitative estimation of biogeochemical parameters during bioremediation. We consider characteristics of end-products of biogeochemical transformations as state vectors, which evolve under constraints of local environments through evolution equations, and consider time-lapse geophysical data as available observations, which could be linked to the state vectors through petrophysical models. We estimate the state vectors and their associated unknown parameters over time using Markov chain Monte Carlo sampling methods. To demonstrate the use of the state-space approach, we apply it to complex resistivity data collected during laboratory column biostimulation experiments that were poised to precipitate iron and zinc sulfides during sulfate reduction. We develop a petrophysical model based on sphere-shaped cells to link the sulfide precipitate properties to the time-lapse geophysical attributes and estimate volume fraction of the sulfide precipitates, fraction of the dispersed, sulfide-encrusted cells, mean radius of the aggregated clusters, and permeability over the course of the experiments. Results of the case study suggest that the developed state-space approach permits the use of geophysical datasets for providing quantitative estimates of end-product characteristics and hydrological feedbacks associated with biogeochemical transformations. Although tested here on laboratory column experiment datasets, the developed framework provides the foundation needed for quantitative field-scale estimation of biogeochemical parameters over space and time using direct, but often sparse wellbore data with indirect, but more spatially extensive geophysical datasets.

  3. Links between contaminant hotspots in low flow estuarine systems and altered sediment biogeochemical processes

    Science.gov (United States)

    Sutherland, Michael D.; Dafforn, Katherine A.; Scanes, Peter; Potts, Jaimie; Simpson, Stuart L.; Sim, Vivian X. Y.; Johnston, Emma L.

    2017-11-01

    The urbanisation of coastal zones is a major threat to the health of global estuaries and has been linked to increased contamination (e.g. metals) and excess organic matter. Urban stormwater networks collect and funnel contaminants into waterways at point sources (e.g. stormdrains). Under dry, low flow conditions, these stormwater contaminants can accumulate in sediments over time and result in modifications to benthic sediment biogeochemical processes. To quantify these processes, this field study measured differences in benthic metabolism (CR, GPP, NEM) and sediment-water nutrient fluxes (NH3, NOx, PO4) associated with stormdrains (0 m, 200 m and 1000 m away) and increased water-retention (embayments vs channels). Significant changes to benthic metabolism were detected with distance from stormdrains, and with differences in water-retention rates, above natural spatial and temporal variation. Oxygen consumption was ∼50% higher at stormdrains (0 m) compared to 1000 m away and >70% higher at stormdrains (0 m) located in embayments compared to channels. Oxygen production also appeared to decrease with distance from stormdrains in embayments, but patterns were variable. These changes to benthic metabolism were of a magnitude expected to influence benthic nutrient cycling, but NH3, NOx and PO4 fluxes were generally low, and highly spatially and temporally variable. Overall, metal (Cu) contamination explained most of the variation in sediment biogeochemical processes between embayments and channels, while sediment grain size explained differences in fluxes with distance from stormdrains. Importantly, although there was evidence of increased productivity associated with stormdrains, we also detected evidence of early hypoxia suggesting that systems with legacy stormwater contaminants exist on a tipping point. Future work should investigate changes to sediment processes after a major rainfall event, when large and sudden inputs of potentially toxic contaminants occur

  4. Marine and estuarine natural microbial biofilms: ecological and biogeochemical dimensions

    Directory of Open Access Journals (Sweden)

    O. Roger Anderson

    2016-08-01

    Full Text Available Marine and estuarine microbial biofilms are ubiquitously distributed worldwide and are increasingly of interest in basic and applied sciences because of their unique structural and functional features that make them remarkably different from the biota in the plankton. This is a review of some current scientific knowledge of naturally occurring microbial marine and estuarine biofilms including prokaryotic and microeukaryotic biota, but excluding research specifically on engineering and applied aspects of biofilms such as biofouling. Because the microbial communities including bacteria and protists are integral to the fundamental ecological and biogeochemical processes that support biofilm communities, particular attention is given to the structural and ecological aspects of microbial biofilm formation, succession, and maturation, as well as the dynamics of the interactions of the microbiota in biofilms. The intent is to highlight current state of scientific knowledge and possible avenues of future productive research, especially focusing on the ecological and biogeochemical dimensions.

  5. Projecting the long-term biogeochemical impacts of a diverse agroforestry system in the Midwest

    Science.gov (United States)

    Wolz, K. J.; DeLucia, E. H.; Paul, R. F.

    2014-12-01

    Annual, monoculture cropping systems have become the standard agricultural model in the Midwestern US. Unintended consequences of these systems include surface and groundwater pollution, greenhouse gas emissions, loss of biodiversity, and soil erosion. Diverse agroforestry (DA) systems dominated by fruit and nut trees/shrubs have been proposed as an agricultural model for the Midwestern US that can restore ecosystem services while simultaneously providing economically viable and industrially relevant staple food crops. A DA system including six species of fruit and nut crops was established on long-time conventional agricultural land at the University of Illinois at Urbana-Champaign in 2012, with the conventional corn-soybean rotation (CSR) as a control. Initial field measurements of the nitrogen and water cycles during the first two years of transition have indicated a significant decrease in N losses and modification of the seasonal evapotranspiration (ET) pattern. While these early results suggest that the land use transition from CSR to DA can have positive biogeochemical consequences, models must be utilized to make long-term biogeochemical projections in agroforestry systems. Initial field measurements of plant phenology, net N2O flux, nitrate leaching, soil respiration, and soil moisture were used to parameterize the DA system within the DayCENT biogeochemical model as the "savanna" ecosystem type. The model was validated with an independent subset of field measurements and then run to project biogeochemical cycling in the DA system for 25 years past establishment. Model results show that N losses via N2O emission or nitrate leaching reach a minimum within the first 5 years and then maintain this tight cycle into the future. While early ET field measurements revealed similar magnitudes between the DA and CSR systems, modeled ET continued to increase for the DA system throughout the projected time since the trees would continue to grow larger. These modeling

  6. Plasmid-derived DNA Strand Displacement Gates for Implementing Chemical Reaction Networks.

    Science.gov (United States)

    Chen, Yuan-Jyue; Rao, Sundipta D; Seelig, Georg

    2015-11-25

    DNA nanotechnology requires large amounts of highly pure DNA as an engineering material. Plasmid DNA could meet this need since it is replicated with high fidelity, is readily amplified through bacterial culture and can be stored indefinitely in the form of bacterial glycerol stocks. However, the double-stranded nature of plasmid DNA has so far hindered its efficient use for construction of DNA nanostructures or devices that typically contain single-stranded or branched domains. In recent work, it was found that nicked double stranded DNA (ndsDNA) strand displacement gates could be sourced from plasmid DNA. The following is a protocol that details how these ndsDNA gates can be efficiently encoded in plasmids and can be derived from the plasmids through a small number of enzymatic processing steps. Also given is a protocol for testing ndsDNA gates using fluorescence kinetics measurements. NdsDNA gates can be used to implement arbitrary chemical reaction networks (CRNs) and thus provide a pathway towards the use of the CRN formalism as a prescriptive molecular programming language. To demonstrate this technology, a multi-step reaction cascade with catalytic kinetics is constructed. Further it is shown that plasmid-derived components perform better than identical components assembled from synthetic DNA.

  7. Summary Report on IAEA Technical Meeting on the International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Otsuka, Naohiko

    2011-07-01

    This report summarizes the IAEA Technical Meeting of the International Network of Nuclear Reaction Data Centres, held at the IAEA Headquarters in Vienna, Austria from 23 - 24 May 2011. The meeting was attended by 25 participants from 13 cooperating data centres of nine Member States and two International Organizations. The report contains a summary of the meeting, the conclusions and actions, the lists of working papers and presentations presented at the meeting. (author)

  8. Catalyst Initiation in the Oscillatory Carbonylation Reaction

    Directory of Open Access Journals (Sweden)

    Katarina Novakovic

    2011-01-01

    Full Text Available Palladium(II iodide is used as a catalyst in the phenylacetylene oxidative carbonylation reaction that has demonstrated oscillatory behaviour in both pH and heat of reaction. In an attempt to extract the reaction network responsible for the oscillatory nature of this reaction, the system was divided into smaller parts and they were studied. This paper focuses on understanding the reaction network responsible for the initial reactions of palladium(II iodide within this oscillatory reaction. The species researched include methanol, palladium(II iodide, potassium iodide, and carbon monoxide. Several chemical reactions were considered and applied in a modelling study. The study revealed the significant role played by traces of water contained in the standard HPLC grade methanol used.

  9. An efficient forward–reverse expectation-maximization algorithm for statistical inference in stochastic reaction networks

    KAUST Repository

    Bayer, Christian

    2016-02-20

    © 2016 Taylor & Francis Group, LLC. ABSTRACT: In this work, we present an extension of the forward–reverse representation introduced by Bayer and Schoenmakers (Annals of Applied Probability, 24(5):1994–2032, 2014) to the context of stochastic reaction networks (SRNs). We apply this stochastic representation to the computation of efficient approximations of expected values of functionals of SRN bridges, that is, SRNs conditional on their values in the extremes of given time intervals. We then employ this SRN bridge-generation technique to the statistical inference problem of approximating reaction propensities based on discretely observed data. To this end, we introduce a two-phase iterative inference method in which, during phase I, we solve a set of deterministic optimization problems where the SRNs are replaced by their reaction-rate ordinary differential equations approximation; then, during phase II, we apply the Monte Carlo version of the expectation-maximization algorithm to the phase I output. By selecting a set of overdispersed seeds as initial points in phase I, the output of parallel runs from our two-phase method is a cluster of approximate maximum likelihood estimates. Our results are supported by numerical examples.

  10. An efficient forward-reverse expectation-maximization algorithm for statistical inference in stochastic reaction networks

    KAUST Repository

    Vilanova, Pedro

    2016-01-07

    In this work, we present an extension of the forward-reverse representation introduced in Simulation of forward-reverse stochastic representations for conditional diffusions , a 2014 paper by Bayer and Schoenmakers to the context of stochastic reaction networks (SRNs). We apply this stochastic representation to the computation of efficient approximations of expected values of functionals of SRN bridges, i.e., SRNs conditional on their values in the extremes of given time-intervals. We then employ this SRN bridge-generation technique to the statistical inference problem of approximating reaction propensities based on discretely observed data. To this end, we introduce a two-phase iterative inference method in which, during phase I, we solve a set of deterministic optimization problems where the SRNs are replaced by their reaction-rate ordinary differential equations approximation; then, during phase II, we apply the Monte Carlo version of the Expectation-Maximization algorithm to the phase I output. By selecting a set of over-dispersed seeds as initial points in phase I, the output of parallel runs from our two-phase method is a cluster of approximate maximum likelihood estimates. Our results are supported by numerical examples.

  11. Ecosystem services and biogeochemical cycles on a global scale: valuation of water, carbon and nitrogen processes

    International Nuclear Information System (INIS)

    Watanabe, Marcos D.B.; Ortega, Enrique

    2011-01-01

    Ecosystem services (ES) are provided by healthy ecosystems and are fundamental to support human life. However, natural systems have been degraded all over the world and the process of degradation is partially attributed to the lack of knowledge regarding the economic benefits associated with ES, which usually are not captured in the market. To valuate ES without using conventional approaches, such as the human's willingness-to-pay for ecosystem goods and services, this paper uses a different method based on Energy Systems Theory to estimate prices for biogeochemical flows that affect ecosystem services by considering their emergy content converted to equivalent monetary terms. Ecosystem services related to water, carbon and nitrogen biogeochemical flows were assessed since they are connected to a range of final ecosystem services including climate regulation, hydrological regulation, food production, soil formation and others. Results in this paper indicate that aquifer recharge, groundwater flow, carbon dioxide sequestration, methane emission, biological nitrogen fixation, nitrous oxide emission and nitrogen leaching/runoff are the most critical biogeochemical flows in terrestrial systems. Moreover, monetary values related to biogeochemical flows on a global scale could provide important information for policymakers concerned with payment mechanisms for ecosystem services and costs of greenhouse gas emissions.

  12. CMS: Simulated Physical-Biogeochemical Data, SABGOM Model, Gulf of Mexico, 2005-2010

    Data.gov (United States)

    National Aeronautics and Space Administration — This dataset contains monthly mean ocean surface physical and biogeochemical data for the Gulf of Mexico simulated by the South Atlantic Bight and Gulf of Mexico...

  13. Skill assessment of the coupled physical-biogeochemical operational Mediterranean Forecasting System

    Science.gov (United States)

    Cossarini, Gianpiero; Clementi, Emanuela; Salon, Stefano; Grandi, Alessandro; Bolzon, Giorgio; Solidoro, Cosimo

    2016-04-01

    The Mediterranean Monitoring and Forecasting Centre (Med-MFC) is one of the regional production centres of the European Marine Environment Monitoring Service (CMEMS-Copernicus). Med-MFC operatively manages a suite of numerical model systems (3DVAR-NEMO-WW3 and 3DVAR-OGSTM-BFM) that provides gridded datasets of physical and biogeochemical variables for the Mediterranean marine environment with a horizontal resolution of about 6.5 km. At the present stage, the operational Med-MFC produces ten-day forecast: daily for physical parameters and bi-weekly for biogeochemical variables. The validation of the coupled model system and the estimate of the accuracy of model products are key issues to ensure reliable information to the users and the downstream services. Product quality activities at Med-MFC consist of two levels of validation and skill analysis procedures. Pre-operational qualification activities focus on testing the improvement of the quality of a new release of the model system and relays on past simulation and historical data. Then, near real time (NRT) validation activities aim at the routinely and on-line skill assessment of the model forecast and relays on the NRT available observations. Med-MFC validation framework uses both independent (i.e. Bio-Argo float data, in-situ mooring and vessel data of oxygen, nutrients and chlorophyll, moored buoys, tide-gauges and ADCP of temperature, salinity, sea level and velocity) and semi-independent data (i.e. data already used for assimilation, such as satellite chlorophyll, Satellite SLA and SST and in situ vertical profiles of temperature and salinity from XBT, Argo and Gliders) We give evidence that different variables (e.g. CMEMS-products) can be validated at different levels (i.e. at the forecast level or at the level of model consistency) and at different spatial and temporal scales. The fundamental physical parameters temperature, salinity and sea level are routinely validated on daily, weekly and quarterly base

  14. Programming chemical kinetics: engineering dynamic reaction networks with DNA strand displacement

    Science.gov (United States)

    Srinivas, Niranjan

    Over the last century, the silicon revolution has enabled us to build faster, smaller and more sophisticated computers. Today, these computers control phones, cars, satellites, assembly lines, and other electromechanical devices. Just as electrical wiring controls electromechanical devices, living organisms employ "chemical wiring" to make decisions about their environment and control physical processes. Currently, the big difference between these two substrates is that while we have the abstractions, design principles, verification and fabrication techniques in place for programming with silicon, we have no comparable understanding or expertise for programming chemistry. In this thesis we take a small step towards the goal of learning how to systematically engineer prescribed non-equilibrium dynamical behaviors in chemical systems. We use the formalism of chemical reaction networks (CRNs), combined with mass-action kinetics, as our programming language for specifying dynamical behaviors. Leveraging the tools of nucleic acid nanotechnology (introduced in Chapter 1), we employ synthetic DNA molecules as our molecular architecture and toehold-mediated DNA strand displacement as our reaction primitive. Abstraction, modular design and systematic fabrication can work only with well-understood and quantitatively characterized tools. Therefore, we embark on a detailed study of the "device physics" of DNA strand displacement (Chapter 2). We present a unified view of strand displacement biophysics and kinetics by studying the process at multiple levels of detail, using an intuitive model of a random walk on a 1-dimensional energy landscape, a secondary structure kinetics model with single base-pair steps, and a coarse-grained molecular model that incorporates three-dimensional geometric and steric effects. Further, we experimentally investigate the thermodynamics of three-way branch migration. Our findings are consistent with previously measured or inferred rates for

  15. LiHe{sup +} IN THE EARLY UNIVERSE: A FULL ASSESSMENT OF ITS REACTION NETWORK AND FINAL ABUNDANCES

    Energy Technology Data Exchange (ETDEWEB)

    Bovino, Stefano; Tacconi, Mario; Gianturco, Francesco A. [Department of Chemistry, Universita degli Studi di Roma ' La Sapienza' , Piazzale A. Moro 5, 00185 Roma (Italy); Curik, Roman [J. Heyrovsky Institute of Physical Chemistry, Dolejskova 3, Prague (Czech Republic); Galli, Daniele, E-mail: fa.gianturco@caspur.it [INAF-Osservatorio Astrofisico di Arcetri, Largo E. Fermi 5, 50125 Firenze (Italy)

    2012-06-10

    We present the results of quantum calculations based on entirely ab initio methods for a variety of molecular processes and chemical reactions involving the LiHe{sup +} ionic polar molecule. With the aid of these calculations, we derive accurate reaction rates and fitting expressions valid over a range of gas temperatures representative of the typical conditions of the pregalactic gas. With the help of a full chemical network, we then compute the evolution of the abundance of LiHe{sup +} as function of redshift in the early universe. Finally, we compare the relative abundance of LiHe{sup +} with that of other polar cations formed in the same redshift interval.

  16. Subsurface Biogeochemical Research FY11 Second Quarter Performance Measure

    Energy Technology Data Exchange (ETDEWEB)

    Scheibe, Timothy D.

    2011-03-31

    The Subsurface Biogeochemical Research (SBR) Long Term Measure for 2011 under the Performance Assessment Rating Tool (PART) measure is to "Refine subsurface transport models by developing computational methods to link important processes impacting contaminant transport at smaller scales to the field scale." The second quarter performance measure is to "Provide a report on computational methods linking genome-enabled understanding of microbial metabolism with reactive transport models to describe processes impacting contaminant transport in the subsurface." Microorganisms such as bacteria are by definition small (typically on the order of a micron in size), and their behavior is controlled by their local biogeochemical environment (typically within a single pore or a biofilm on a grain surface, on the order of tens of microns in size). However, their metabolic activity exerts strong influence on the transport and fate of groundwater contaminants of significant concern at DOE sites, in contaminant plumes with spatial extents of meters to kilometers. This report describes progress and key findings from research aimed at integrating models of microbial metabolism based on genomic information (small scale) with models of contaminant fate and transport in aquifers (field scale).

  17. Hyporheic Exchange Flows and Biogeochemical Patterns near a Meandering Stream: East Fork of the Jemez River, Valles Caldera National Preserve, New Mexico

    Science.gov (United States)

    Christensen, H.; Wooten, J. P.; Swanson, E.; Senison, J. J.; Myers, K. D.; Befus, K. M.; Warden, J.; Zamora, P. B.; Gomez, J. D.; Wilson, J. L.; Groffman, A.; Rearick, M. S.; Cardenas, M. B.

    2012-12-01

    A study by the 2012 Hydrogeology Field Methods class of the University of Texas at Austin implemented multiple approaches to evaluate and characterize local hyporheic zone flow and biogeochemical trends in a highly meandering reach of the of the East Fork of the Jemez River, a fourth order stream in northwestern New Mexico. This section of the Jemez River is strongly meandering and exhibits distinct riffle-pool morphology. The high stream sinuosity creates inter-meander hyporheic flow that is also largely influenced by local groundwater gradients. In this study, dozens of piezometers were used to map the water table and flow vectors were then calculated. Surface water and ground water samples were collected and preserved for later geochemical analysis by ICPMS and HPLC, and unstable parameters and alkalinity were measured on-site. Additionally, information was collected from thermal monitoring of the streambed, stream gauging, and from a series of electrical resistivity surveys forming a network across the site. Hyporheic flow paths are suggested by alternating gaining and losing sections of the stream as determined by stream gauging at multiple locations along the reach. Water table maps and calculated fluxes across the sediment-water interface also indicate hyporheic flow paths. We find variability in the distribution of biogeochemical constituents (oxidation-reduction potential, nitrate, ammonium, and phosphate) along interpreted flow paths which is partly consistent with hyporheic exchange. The variability and heterogeneity of reducing and oxidizing conditions is interpreted to be a result of groundwater-surface water interaction. Two-dimensional mapping of biogeochemical parameters show redox transitions along interpreted flow paths. Further analysis of various measured unstable chemical parameters results in observable trends strongly delineated along these preferential flow paths that are consistent with the direction of groundwater flow and the assumed

  18. Serpentinization as a reactive transport process: The brucite silicification reaction

    Science.gov (United States)

    Tutolo, Benjamin M.; Luhmann, Andrew J.; Tosca, Nicholas J.; Seyfried, William E.

    2018-02-01

    Serpentinization plays a fundamental role in the biogeochemical and tectonic evolution of the Earth and perhaps many other rocky planetary bodies. Yet, geochemical models still fail to produce accurate predictions of the various modes of serpentinization, which limits our ability to predict a variety of related geological phenomena over many spatial and temporal scales. Here, we use kinetic and reactive transport experiments to parameterize the brucite silicification reaction and provide fundamental constraints on SiO2 transport during serpentinization. We show that, at temperatures characteristic of the sub-seafloor at the serpentinite-hosted Lost City Hydrothermal Field (150 °C), the assembly of Si tetrahedra onto MgOH2 (i.e., brucite) surfaces is a rate-limiting elementary reaction in the production of serpentine and/or talc from olivine. Moreover, this reaction is exponentially dependent on the activity of aqueous silica (a SiO2 (aq)), such that it can be calculated according to the rate law:

  19. Summary Report of the Technical Meeting on International Network of Nuclear Reaction Data Centres

    International Nuclear Information System (INIS)

    Otuka, Naohiko; Herman, Michal

    2016-07-01

    This report summarizes the IAEA Technical Meeting on the International Network of Nuclear Reaction Data Centres held at the China Hall of Science and Technology in Beijing, China from 7 to 10 June 2016. The meeting was attended by 23 participants representing 13 cooperative Centres from 8 Member States (China, Hungary, India, Japan, Korea, Russia, Ukraine and USA) and 2 International Organisations (NEA, IAEA) as well as two participants from Kazakhstan. A summary of the meeting is given in this report along with the conclusions and actions. (author)

  20. Cyclic biogeochemical processes and nitrogen fate beneath a subtropical stormwater infiltration basin.

    Science.gov (United States)

    O'Reilly, Andrew M; Chang, Ni-Bin; Wanielista, Martin P

    2012-05-15

    A stormwater infiltration basin in north-central Florida, USA, was monitored from 2007 through 2008 to identify subsurface biogeochemical processes, with emphasis on N cycling, under the highly variable hydrologic conditions common in humid, subtropical climates. Cyclic variations in biogeochemical processes generally coincided with wet and dry hydrologic conditions. Oxidizing conditions in the subsurface persisted for about one month or less at the beginning of wet periods with dissolved O(2) and NO(3)(-) showing similar temporal patterns. Reducing conditions in the subsurface evolved during prolonged flooding of the basin. At about the same time O(2) and NO(3)(-) reduction concluded, Mn, Fe and SO(4)(2-) reduction began, with the onset of methanogenesis one month later. Reducing conditions persisted up to six months, continuing into subsequent dry periods until the next major oxidizing infiltration event. Evidence of denitrification in shallow groundwater at the site is supported by median NO(3)(-)-N less than 0.016 mg L(-1), excess N(2) up to 3 mg L(-1) progressively enriched in δ(15)N during prolonged basin flooding, and isotopically heavy δ(15)N and δ(18)O of NO(3)(-) (up to 25‰ and 15‰, respectively). Isotopic enrichment of newly infiltrated stormwater suggests denitrification was partially completed within two days. Soil and water chemistry data suggest that a biogeochemically active zone exists in the upper 1.4m of soil, where organic carbon was the likely electron donor supplied by organic matter in soil solids or dissolved in infiltrating stormwater. The cyclic nature of reducing conditions effectively controlled the N cycle, switching N fate beneath the basin from NO(3)(-) leaching to reduction in the shallow saturated zone. Results can inform design of functionalized soil amendments that could replace the native soil in a stormwater infiltration basin and mitigate potential NO(3)(-) leaching to groundwater by replicating the biogeochemical

  1. Cyclic biogeochemical processes and nitrogen fate beneath a subtropical stormwater infiltration basin

    Science.gov (United States)

    O'Reilly, Andrew M.; Chang, Ni-Bin; Wanielista, Martin P.

    2012-01-01

    A stormwater infiltration basin in north–central Florida, USA, was monitored from 2007 through 2008 to identify subsurface biogeochemical processes, with emphasis on N cycling, under the highly variable hydrologic conditions common in humid, subtropical climates. Cyclic variations in biogeochemical processes generally coincided with wet and dry hydrologic conditions. Oxidizing conditions in the subsurface persisted for about one month or less at the beginning of wet periods with dissolved O2 and NO3- showing similar temporal patterns. Reducing conditions in the subsurface evolved during prolonged flooding of the basin. At about the same time O2 and NO3- reduction concluded, Mn, Fe and SO42- reduction began, with the onset of methanogenesis one month later. Reducing conditions persisted up to six months, continuing into subsequent dry periods until the next major oxidizing infiltration event. Evidence of denitrification in shallow groundwater at the site is supported by median NO3-–N less than 0.016 mg L-1, excess N2 up to 3 mg L-1 progressively enriched in δ15N during prolonged basin flooding, and isotopically heavy δ15N and δ18O of NO3- (up to 25‰ and 15‰, respectively). Isotopic enrichment of newly infiltrated stormwater suggests denitrification was partially completed within two days. Soil and water chemistry data suggest that a biogeochemically active zone exists in the upper 1.4 m of soil, where organic carbon was the likely electron donor supplied by organic matter in soil solids or dissolved in infiltrating stormwater. The cyclic nature of reducing conditions effectively controlled the N cycle, switching N fate beneath the basin from NO3- leaching to reduction in the shallow saturated zone. Results can inform design of functionalized soil amendments that could replace the native soil in a stormwater infiltration basin and mitigate potential NO3- leaching to groundwater by replicating the biogeochemical conditions under the observed basin.

  2. Correlating phospholipid fatty acids (PLFA) in a landfill leachate polluted aquifer with biogeochemical factors by multivariate statistical methods

    DEFF Research Database (Denmark)

    Ludvigsen, Liselotte; Albrechtsen, Hans-Jørgen; Rootzén, Helle

    1997-01-01

    Different multivariate statistical analyses were applied to phospholipid fatty acids representing the biomass composition and to different biogeochemical parameters measured in 37 samples from a landfill contaminated aquifer at Grindsted Landfill (Denmark). Principal component analysis...... and correspondence analysis were used to identify groups of samples showing similar patterns with respect to biogeochemical variables and phospholipid fatty acid composition. The principal component analysis revealed that for the biogeochemical parameters the first principal component was linked to the pollution...... was used to allocate samples of phospholipid fatty acids into predefined classes. A large percentages of samples were classified correctly when discriminating samples into groups of dissolved organic carbon and specific conductivity, indicating that the biomass is highly influenced by the pollution...

  3. The Utility of CDOM for Improving the Resolution of Riverine DOM Fluxes and Biogeochemical Function

    Science.gov (United States)

    Spencer, R. G.; Aiken, G.; Mann, P. J.; Holmes, R. M.; Niggemann, J.; Dittmar, T.; Hernes, P.; Stubbins, A.

    2014-12-01

    A major historical limitation to geochemical studies assessing fluvial fluxes of dissolved organic matter (DOM) has been the issue of both temporal and spatial scaling. Examples will be presented from watersheds around the world highlighting how chromophoric dissolved organic matter (CDOM) measurements can be utilized as proxies for more intensive and expensive analytical analyses (e.g. molecular-level organic biomarkers). Utilizing these refined CDOM loads for terrigenous biomarkers results in improved temporal resolution and a significant change in flux estimates. Examining CDOM and dissolved organic carbon (DOC) flux data from an assortment of terrestrial biomes we establish a robust relationship between CDOM and DOC loads. The application of this relationship allows future studies to derive DOC loads from CDOM utilizing emerging in-situ or remote sensing technologies and thus refine river-to-ocean DOC fluxes, as well as exploit historic imagery to examine how fluxes may have changed. Calculated CDOM yields from a range of rivers are correlated to watershed percent wetland and highlight the importance of certain regions with respect to CDOM flux to the coastal ocean. This approach indicates that future studies might predict CDOM and DOC yields for different watershed types that could then be readily converted to loads providing for the estimation of CDOM and DOC export from ungauged watersheds. Examination of CDOM yields also highlights important geographical regions for future study with respect to the role of terrigenous CDOM in ocean color budgets and CDOM's role in biogeochemical processes. Finally, examples will be presented linking CDOM parameters to DOM composition and biogeochemical properties with the aim of providing measurements to improve the spatial and especially temporal resolution of the role DOM plays in fluvial networks.

  4. Bio-mineralization and potential biogeochemical processes in bauxite deposits: genetic and ore quality significance

    Science.gov (United States)

    Laskou, Magdalini; Economou-Eliopoulos, Maria

    2013-08-01

    The Parnassos-Ghiona bauxite deposit in Greece of karst type is the 11th largest bauxite producer in the world. The mineralogical, major and trace-element contents and δ18O, δ12C, δ34S isotopic compositions of bauxite ores from this deposit and associated limestone provide valuable evidence for their origin and biogeochemical processes resulting in the beneficiation of low grade bauxite ores. The organic matter as thin coal layers, overlying the bauxite deposits, within limestone itself (negative δ12C isotopic values) and the negative δ34S values in sulfides within bauxite ores point to the existence of the appropriate circumstances for Fe bio-leaching and bio-mineralization. Furthermore, a consortium of microorganisms of varying morphological forms (filament-like and spherical to lenticular at an average size of 2 μm), either as fossils or presently living and producing enzymes, is a powerful factor to catalyze the redox reactions, expedite the rates of metal extraction and provide alternative pathways for metal leaching processes resulting in the beneficiation of bauxite ore.

  5. Computer-assisted design for scaling up systems based on DNA reaction networks.

    Science.gov (United States)

    Aubert, Nathanaël; Mosca, Clément; Fujii, Teruo; Hagiya, Masami; Rondelez, Yannick

    2014-04-06

    In the past few years, there have been many exciting advances in the field of molecular programming, reaching a point where implementation of non-trivial systems, such as neural networks or switchable bistable networks, is a reality. Such systems require nonlinearity, be it through signal amplification, digitalization or the generation of autonomous dynamics such as oscillations. The biochemistry of DNA systems provides such mechanisms, but assembling them in a constructive manner is still a difficult and sometimes counterintuitive process. Moreover, realistic prediction of the actual evolution of concentrations over time requires a number of side reactions, such as leaks, cross-talks or competitive interactions, to be taken into account. In this case, the design of a system targeting a given function takes much trial and error before the correct architecture can be found. To speed up this process, we have created DNA Artificial Circuits Computer-Assisted Design (DACCAD), a computer-assisted design software that supports the construction of systems for the DNA toolbox. DACCAD is ultimately aimed to design actual in vitro implementations, which is made possible by building on the experimental knowledge available on the DNA toolbox. We illustrate its effectiveness by designing various systems, from Montagne et al.'s Oligator or Padirac et al.'s bistable system to new and complex networks, including a two-bit counter or a frequency divider as well as an example of very large system encoding the game Mastermind. In the process, we highlight a variety of behaviours, such as enzymatic saturation and load effect, which would be hard to handle or even predict with a simpler model. We also show that those mechanisms, while generally seen as detrimental, can be used in a positive way, as functional part of a design. Additionally, the number of parameters included in these simulations can be large, especially in the case of complex systems. For this reason, we included the

  6. A palladium-doped ceria@carbon core-sheath nanowire network: a promising catalyst support for alcohol electrooxidation reactions

    Science.gov (United States)

    Tan, Qiang; Du, Chunyu; Sun, Yongrong; Du, Lei; Yin, Geping; Gao, Yunzhi

    2015-08-01

    A novel palladium-doped ceria and carbon core-sheath nanowire network (Pd-CeO2@C CSNWN) is synthesized by a template-free and surfactant-free solvothermal process, followed by high temperature carbonization. This hierarchical network serves as a new class of catalyst support to enhance the activity and durability of noble metal catalysts for alcohol oxidation reactions. Its supported Pd nanoparticles, Pd/(Pd-CeO2@C CSNWN), exhibit >9 fold increase in activity toward the ethanol oxidation over the state-of-the-art Pd/C catalyst, which is the highest among the reported Pd systems. Moreover, stability tests show a virtually unchanged activity after 1000 cycles. The high activity is mainly attributed to the superior oxygen-species releasing capability of Pd-doped CeO2 nanowires by accelerating the removal of the poisoning intermediate. The unique interconnected one-dimensional core-sheath structure is revealed to facilitate immobilization of the metal catalysts, leading to the improved durability. This core-sheath nanowire network opens up a new strategy for catalyst performance optimization for next-generation fuel cells.A novel palladium-doped ceria and carbon core-sheath nanowire network (Pd-CeO2@C CSNWN) is synthesized by a template-free and surfactant-free solvothermal process, followed by high temperature carbonization. This hierarchical network serves as a new class of catalyst support to enhance the activity and durability of noble metal catalysts for alcohol oxidation reactions. Its supported Pd nanoparticles, Pd/(Pd-CeO2@C CSNWN), exhibit >9 fold increase in activity toward the ethanol oxidation over the state-of-the-art Pd/C catalyst, which is the highest among the reported Pd systems. Moreover, stability tests show a virtually unchanged activity after 1000 cycles. The high activity is mainly attributed to the superior oxygen-species releasing capability of Pd-doped CeO2 nanowires by accelerating the removal of the poisoning intermediate. The unique

  7. A moment-convergence method for stochastic analysis of biochemical reaction networks.

    Science.gov (United States)

    Zhang, Jiajun; Nie, Qing; Zhou, Tianshou

    2016-05-21

    Traditional moment-closure methods need to assume that high-order cumulants of a probability distribution approximate to zero. However, this strong assumption is not satisfied for many biochemical reaction networks. Here, we introduce convergent moments (defined in mathematics as the coefficients in the Taylor expansion of the probability-generating function at some point) to overcome this drawback of the moment-closure methods. As such, we develop a new analysis method for stochastic chemical kinetics. This method provides an accurate approximation for the master probability equation (MPE). In particular, the connection between low-order convergent moments and rate constants can be more easily derived in terms of explicit and analytical forms, allowing insights that would be difficult to obtain through direct simulation or manipulation of the MPE. In addition, it provides an accurate and efficient way to compute steady-state or transient probability distribution, avoiding the algorithmic difficulty associated with stiffness of the MPE due to large differences in sizes of rate constants. Applications of the method to several systems reveal nontrivial stochastic mechanisms of gene expression dynamics, e.g., intrinsic fluctuations can induce transient bimodality and amplify transient signals, and slow switching between promoter states can increase fluctuations in spatially heterogeneous signals. The overall approach has broad applications in modeling, analysis, and computation of complex biochemical networks with intrinsic noise.

  8. A moment-convergence method for stochastic analysis of biochemical reaction networks

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jiajun [School of Mathematics and Computational Science, Sun Yat-Sen University, Guangzhou 510275 (China); Nie, Qing [Department of Mathematics, University of California at Irvine, Irvine, California 92697 (United States); Zhou, Tianshou, E-mail: mcszhtsh@mail.sysu.edu.cn [School of Mathematics and Computational Science, Sun Yat-Sen University, Guangzhou 510275 (China); Guangdong Province Key Laboratory of Computational Science and School of Mathematics and Computational Science, Sun Yat-Sen University, Guangzhou 510275 (China)

    2016-05-21

    Traditional moment-closure methods need to assume that high-order cumulants of a probability distribution approximate to zero. However, this strong assumption is not satisfied for many biochemical reaction networks. Here, we introduce convergent moments (defined in mathematics as the coefficients in the Taylor expansion of the probability-generating function at some point) to overcome this drawback of the moment-closure methods. As such, we develop a new analysis method for stochastic chemical kinetics. This method provides an accurate approximation for the master probability equation (MPE). In particular, the connection between low-order convergent moments and rate constants can be more easily derived in terms of explicit and analytical forms, allowing insights that would be difficult to obtain through direct simulation or manipulation of the MPE. In addition, it provides an accurate and efficient way to compute steady-state or transient probability distribution, avoiding the algorithmic difficulty associated with stiffness of the MPE due to large differences in sizes of rate constants. Applications of the method to several systems reveal nontrivial stochastic mechanisms of gene expression dynamics, e.g., intrinsic fluctuations can induce transient bimodality and amplify transient signals, and slow switching between promoter states can increase fluctuations in spatially heterogeneous signals. The overall approach has broad applications in modeling, analysis, and computation of complex biochemical networks with intrinsic noise.

  9. Accelerated Sensitivity Analysis in High-Dimensional Stochastic Reaction Networks.

    Science.gov (United States)

    Arampatzis, Georgios; Katsoulakis, Markos A; Pantazis, Yannis

    2015-01-01

    Existing sensitivity analysis approaches are not able to handle efficiently stochastic reaction networks with a large number of parameters and species, which are typical in the modeling and simulation of complex biochemical phenomena. In this paper, a two-step strategy for parametric sensitivity analysis for such systems is proposed, exploiting advantages and synergies between two recently proposed sensitivity analysis methodologies for stochastic dynamics. The first method performs sensitivity analysis of the stochastic dynamics by means of the Fisher Information Matrix on the underlying distribution of the trajectories; the second method is a reduced-variance, finite-difference, gradient-type sensitivity approach relying on stochastic coupling techniques for variance reduction. Here we demonstrate that these two methods can be combined and deployed together by means of a new sensitivity bound which incorporates the variance of the quantity of interest as well as the Fisher Information Matrix estimated from the first method. The first step of the proposed strategy labels sensitivities using the bound and screens out the insensitive parameters in a controlled manner. In the second step of the proposed strategy, a finite-difference method is applied only for the sensitivity estimation of the (potentially) sensitive parameters that have not been screened out in the first step. Results on an epidermal growth factor network with fifty parameters and on a protein homeostasis with eighty parameters demonstrate that the proposed strategy is able to quickly discover and discard the insensitive parameters and in the remaining potentially sensitive parameters it accurately estimates the sensitivities. The new sensitivity strategy can be several times faster than current state-of-the-art approaches that test all parameters, especially in "sloppy" systems. In particular, the computational acceleration is quantified by the ratio between the total number of parameters over the

  10. Accelerated Sensitivity Analysis in High-Dimensional Stochastic Reaction Networks.

    Directory of Open Access Journals (Sweden)

    Georgios Arampatzis

    Full Text Available Existing sensitivity analysis approaches are not able to handle efficiently stochastic reaction networks with a large number of parameters and species, which are typical in the modeling and simulation of complex biochemical phenomena. In this paper, a two-step strategy for parametric sensitivity analysis for such systems is proposed, exploiting advantages and synergies between two recently proposed sensitivity analysis methodologies for stochastic dynamics. The first method performs sensitivity analysis of the stochastic dynamics by means of the Fisher Information Matrix on the underlying distribution of the trajectories; the second method is a reduced-variance, finite-difference, gradient-type sensitivity approach relying on stochastic coupling techniques for variance reduction. Here we demonstrate that these two methods can be combined and deployed together by means of a new sensitivity bound which incorporates the variance of the quantity of interest as well as the Fisher Information Matrix estimated from the first method. The first step of the proposed strategy labels sensitivities using the bound and screens out the insensitive parameters in a controlled manner. In the second step of the proposed strategy, a finite-difference method is applied only for the sensitivity estimation of the (potentially sensitive parameters that have not been screened out in the first step. Results on an epidermal growth factor network with fifty parameters and on a protein homeostasis with eighty parameters demonstrate that the proposed strategy is able to quickly discover and discard the insensitive parameters and in the remaining potentially sensitive parameters it accurately estimates the sensitivities. The new sensitivity strategy can be several times faster than current state-of-the-art approaches that test all parameters, especially in "sloppy" systems. In particular, the computational acceleration is quantified by the ratio between the total number of

  11. Biogeochemical cycles of Chernobyl-born radionuclides in the contaminated forest ecosystems: long-term dynamics of the migration processes

    Science.gov (United States)

    Shcheglov, Alexey; Tsvetnova, Ol'ga; Klyashtorin, Alexey

    2013-04-01

    Biogeochemical migration is a dominant factor of the radionuclide transport through the biosphere. In the early XX century, V.I. Vernadskii, a Russian scientist known, noted about a special role living things play in transport and accumulation of natural radionuclide in various environments. The role of biogeochemical processes in migration and redistribution of technogenic radionuclides is not less important. In Russia, V. M. Klechkovskii and N.V. Timofeev-Ressovskii showed some important biogeochemical aspects of radionuclide migration by the example of global fallout and Kyshtym accident. Their followers, R.M. Alexakhin, M.A. Naryshkin, N.V. Kulikov, F.A. Tikhomirov, E.B. Tyuryukanova, and others also contributed a lot to biogeochemistry of radionuclides. In the post-Chernobyl period, this area of knowledge received a lot of data that allowed building the radioactive element balance and flux estimation in various biogeochemical cycles [Shcheglov et al., 1999]. Regrettably, many of recent radioecological studies are only focused on specific radionuclide fluxes or pursue some applied tasks, missing the holistic approach. Most of the studies consider biogeochemical fluxes of radioactive isotopes in terms of either dose estimation or radionuclide migration rates in various food chains. However, to get a comprehensive picture and develop a reliable forecast of environmental, ecological, and social consequences of radioactive pollution in a vast contaminated area, it is necessary to investigate all the radionuclide fluxes associated with the biogeochemical cycles in affected ecosystems. We believe such an integrated approach would be useful to study long-term environmental consequences of the Fukushima accident as well. In our long-term research, we tried to characterize the flux dynamics of the Chernobyl-born radionuclides in the contaminated forest ecosystems and landscapes as a part of the integrated biogeochemical process. Our field studies were started in June of

  12. Reanalysis of biogeochemical properties in the Mediterranean Sea

    Science.gov (United States)

    Cossarini, Gianpiero; Teruzzi, Anna; Salon, Stefano; Solidoro, Cosimo

    2014-05-01

    In the 3D variational (3DVAR) assimilation approach the error covariance matrix can be decomposed in a series of operators. The decomposition makes the 3DVAR particularly suitable for marine biogeochemistry data assimilation, because of the reduced computational costs of the method and its modularity, which allows to define the covariance among the biogeochemical variables in a specific operator. In the present work, the results of 3DVAR assimilation of surface chlorophyll concentration in a multi-annual simulation of the Mediterranean Sea biogeochemistry are presented. The assimilated chlorophyll concentrations are obtained from satellite observations (Volpe et al. 2012). The multi-annual simulation is carried out using the OPATM-BFM model (Lazzari et al. 2012), which describes the low trophic web dynamics and is offline coupled with the MFS physical model (Oddo et al. 2009). In the OPATM-BFM four types of phytoplankton are simulated in terms of their content in carbon, nitrogen, phosphorous, silicon and chlorophyll. In the 3DVAR the error covariance matrix has been decomposed in three different operators, which account for the vertical, the horizontal and the biogeochemical covariance (Teruzzi et al. 2014). The biogeochemical operator propagates the result of the assimilation to the OPATM-BFM variables, providing innovation for the components of the four phytoplankton types. The biogeochemical covariance has been designed supposing that the assimilation preserves the physiological status and the relative abundances of phytoplankton types. Practically, the assimilation preserves the internal quotas of the components for each phytoplankton as long as the optimal growth rate condition are maintained. The quotas preservation is not applied when the phytoplankton is in severe declining growth phase, and the correction provided by the assimilation is set equal to zero. Moreover, the relative abundances among the phytoplankton functional types are preserved. The 3DVAR

  13. Geophysical Monitoring of Hydrological and Biogeochemical Transformations associated with Cr(VI) Bioremediation

    International Nuclear Information System (INIS)

    Hubbard, Susan; Williams, Kenneth H.; Conrad, Mark E.; Faybishenko, Boris; Peterson, John; Chen, Jinsong; Long, Philip E.; Hazen, Terry C.

    2008-01-01

    Understanding how hydrological and biogeochemical properties change over space and time in response to remedial treatments is hindered by our ability to monitor these processes with sufficient resolution and over field relevant scales. Here, we explored the use of geophysical approaches for monitoring the spatiotemporal distribution of hydrological and biogeochemical transformations associated with a Cr(VI)bioremediation experiment performed at Hanford, WA. We first integrated hydrological wellbore and geophysical tomographic datasets to estimate hydrological zonation at the study site. Using results from laboratory biogeophysical experiments and constraints provided by field geochemical datasets, we then interpreted time-lapse seismic and radar tomographic datasets, collected during thirteen acquisition campaigns over a three year experimental period, in terms of hydrological and biogeochemical transformations. The geophysical monitoring datasets were used to infer: the spatial distribution of injected electron donor; the evolution of gas bubbles; variations in total dissolved solids (nitrate and sulfate) as a function of pumping activity; the formation of precipitates and dissolution of calcites; and concomitant changes in porosity. Although qualitative in nature, the integrated interpretation illustrates how geophysical techniques have the potential to provide a wealth of information about coupled hydrobiogeochemical responses to remedial treatments in high spatial resolution and in a minimally invasive manner. Particularly novel aspects of our study include the use of multiple lines of evidence to constrain the interpretation of a long-term, field-scale geophysical monitoring dataset and the interpretation of the transformations as a function of hydrological heterogeneity and pumping activity

  14. Error assessment of biogeochemical models by lower bound methods (NOMMA-1.0

    Directory of Open Access Journals (Sweden)

    V. Sauerland

    2018-03-01

    Full Text Available Biogeochemical models, capturing the major feedbacks of the pelagic ecosystem of the world ocean, are today often embedded into Earth system models which are increasingly used for decision making regarding climate policies. These models contain poorly constrained parameters (e.g., maximum phytoplankton growth rate, which are typically adjusted until the model shows reasonable behavior. Systematic approaches determine these parameters by minimizing the misfit between the model and observational data. In most common model approaches, however, the underlying functions mimicking the biogeochemical processes are nonlinear and non-convex. Thus, systematic optimization algorithms are likely to get trapped in local minima and might lead to non-optimal results. To judge the quality of an obtained parameter estimate, we propose determining a preferably large lower bound for the global optimum that is relatively easy to obtain and that will help to assess the quality of an optimum, generated by an optimization algorithm. Due to the unavoidable noise component in all observations, such a lower bound is typically larger than zero. We suggest deriving such lower bounds based on typical properties of biogeochemical models (e.g., a limited number of extremes and a bounded time derivative. We illustrate the applicability of the method with two real-world examples. The first example uses real-world observations of the Baltic Sea in a box model setup. The second example considers a three-dimensional coupled ocean circulation model in combination with satellite chlorophyll a.

  15. Error assessment of biogeochemical models by lower bound methods (NOMMA-1.0)

    Science.gov (United States)

    Sauerland, Volkmar; Löptien, Ulrike; Leonhard, Claudine; Oschlies, Andreas; Srivastav, Anand

    2018-03-01

    Biogeochemical models, capturing the major feedbacks of the pelagic ecosystem of the world ocean, are today often embedded into Earth system models which are increasingly used for decision making regarding climate policies. These models contain poorly constrained parameters (e.g., maximum phytoplankton growth rate), which are typically adjusted until the model shows reasonable behavior. Systematic approaches determine these parameters by minimizing the misfit between the model and observational data. In most common model approaches, however, the underlying functions mimicking the biogeochemical processes are nonlinear and non-convex. Thus, systematic optimization algorithms are likely to get trapped in local minima and might lead to non-optimal results. To judge the quality of an obtained parameter estimate, we propose determining a preferably large lower bound for the global optimum that is relatively easy to obtain and that will help to assess the quality of an optimum, generated by an optimization algorithm. Due to the unavoidable noise component in all observations, such a lower bound is typically larger than zero. We suggest deriving such lower bounds based on typical properties of biogeochemical models (e.g., a limited number of extremes and a bounded time derivative). We illustrate the applicability of the method with two real-world examples. The first example uses real-world observations of the Baltic Sea in a box model setup. The second example considers a three-dimensional coupled ocean circulation model in combination with satellite chlorophyll a.

  16. A decade of physical and biogeochemical measurements in the Northern Indian Ocean.

    Digital Repository Service at National Institute of Oceanography (India)

    PrasannaKumar, S.; Sardesai, S.; Ramaiah, N.

    at understanding the seasonal variability of physical and biogeochemical parameters. The results showed strongest seasonal cycle in the Arabian Sea with blooms during summer and winter. Upwelling, advection and wind-mixing drive the summer bloom, while the winter...

  17. Nuclear Reaction Data File for Astrophysics (NRDF/A) in Hokkaido University Nuclear Reaction Data Center

    International Nuclear Information System (INIS)

    Kato, Kiyoshi; Kimura, Masaaki; Furutachi, Naoya; Makinaga, Ayano; Togashi, Tomoaki; Otuka, Naohiko

    2010-01-01

    The activities of the Japan Nuclear Reaction Data Centre is explained. The main task of the centre is data compilation of Japanese nuclear reaction data in collaboration of the International Network of Nuclear Reaction Data Centres. As one of recent activities, preparation of a new database (NRDF/A) and evaluation of astronuclear reaction data are reported. Collaboration in the nuclear data activities among Asian countries is proposed.

  18. Acorn: A grid computing system for constraint based modeling and visualization of the genome scale metabolic reaction networks via a web interface

    Directory of Open Access Journals (Sweden)

    Bushell Michael E

    2011-05-01

    Full Text Available Abstract Background Constraint-based approaches facilitate the prediction of cellular metabolic capabilities, based, in turn on predictions of the repertoire of enzymes encoded in the genome. Recently, genome annotations have been used to reconstruct genome scale metabolic reaction networks for numerous species, including Homo sapiens, which allow simulations that provide valuable insights into topics, including predictions of gene essentiality of pathogens, interpretation of genetic polymorphism in metabolic disease syndromes and suggestions for novel approaches to microbial metabolic engineering. These constraint-based simulations are being integrated with the functional genomics portals, an activity that requires efficient implementation of the constraint-based simulations in the web-based environment. Results Here, we present Acorn, an open source (GNU GPL grid computing system for constraint-based simulations of genome scale metabolic reaction networks within an interactive web environment. The grid-based architecture allows efficient execution of computationally intensive, iterative protocols such as Flux Variability Analysis, which can be readily scaled up as the numbers of models (and users increase. The web interface uses AJAX, which facilitates efficient model browsing and other search functions, and intuitive implementation of appropriate simulation conditions. Research groups can install Acorn locally and create user accounts. Users can also import models in the familiar SBML format and link reaction formulas to major functional genomics portals of choice. Selected models and simulation results can be shared between different users and made publically available. Users can construct pathway map layouts and import them into the server using a desktop editor integrated within the system. Pathway maps are then used to visualise numerical results within the web environment. To illustrate these features we have deployed Acorn and created a

  19. Biogeochemical control points in a water-limited critical zone

    Science.gov (United States)

    Chorover, J.; Brooks, P. D.; Gallery, R. E.; McIntosh, J. C.; Olshansky, Y.; Rasmussen, C.

    2017-12-01

    The routing of water and carbon through complex terrain is postulated to control structure evolution in the sub-humid critical zone of the southwestern US. By combining measurements of land-atmosphere exchange, ecohydrologic partitioning, and subsurface biogeochemistry, we seek to quantify how a heterogeneous (in time and space) distribution of "reactants" impacts both short-term (sub-)catchment response (e.g., pore and surface water chemical dynamics) and long-term landscape evolution (e.g., soil geochemistry/morphology and regolith weathering depth) in watersheds underlain by rhyolite and schist. Instrumented pedons in convergent, planar, and divergent landscape positions show distinct depth-dependent responses to precipitation events. Wetting front propagation, dissolved carbon flux and associated biogeochemical responses (e.g., pulses of CO2 production, O2 depletion, solute release) vary with topography, revealing the influence of lateral subsidies of water and carbon. The impacts of these episodes on the evolution of porous media heterogeneity is being investigated by statistical analysis of pore water chemistry, chemical/spectroscopic studies of solid phase organo-mineral products, sensor-derived water characteristic curves, and quantification of co-located microbial community activity/composition. Our results highlight the interacting effects of critical zone structure and convergent hydrologic flows in the evolution of biogeochemical control points.

  20. Winter flooding in Dutch stream valley floodplains: biogeochemical effects and vegetation consequences

    NARCIS (Netherlands)

    Beumer, V.

    2009-01-01

    Winter flooding in Dutch stream valley floodplains: biogeochemical effects and vegetation consequences Victor Beumer Climatic change has great impacts on stream catchments and their ecology. Expectations are that more extreme climate events will result in undesired flooding in stream catchments. In

  1. Wetland biogeochemical processes and simulation modeling

    Science.gov (United States)

    Bai, Junhong; Huang, Laibin; Gao, Haifeng; Jia, Jia; Wang, Xin

    2018-02-01

    As the important landscape with rich biodiversity and high productivity, wetlands can provide numerous ecological services including playing an important role in regulating global biogeochemical cycles, filteringpollutants from terrestrial runoff and atmospheric deposition, protecting and improving water quality, providing living habitats for plants and animals, controlling floodwaters, and retaining surface water flow during dry periods (Reddy and DeLaune, 2008; Qin and Mitsch, 2009; Zhao et al., 2016). However, more than 50% of the world's wetlands had been altered, degraded or lost through a wide range of human activities in the past 150 years, and only a small percentage of the original wetlands remained around the world after over two centuries of intensive development and urbanization (O'connell, 2003; Zhao et al., 2016).

  2. Evaluation of heavy metal pollution in bogs of Tomsk region on change in biogeochemical activity of ericaceous shrubs

    Science.gov (United States)

    Gaskova, L. P.

    2018-01-01

    The article discusses the change in biogeochemical activity of plant species in bogs under the influence of various types of human impact (roads, cities, drainage of mires, fire). It has been established that ericaceous shrubs, depending on the species, react with varying degrees of intensity to anthropogenic influences. The biogeochemical activity of species increased by 2.5 to 4.8 times in polluted sites.

  3. Natural environment and the biogeochemical cycle s. Pt. A

    Energy Technology Data Exchange (ETDEWEB)

    Hutzinger, O [ed.

    1980-01-01

    At the moment three volumes of the handbook are planned. Volume 1 deals with the natural environment and the biogeochemical cycles therein, including some background information such as energetics and ecology. The individual chapters are dealing with the atmosphere, the hydrosphere, chemical oceanography, chemical aspects of soil, the cycle of oxygen, sulfur, and phosphorus, metal cycles and biological methylation, and natural organohalogen compounds. Separate abstracts are prepared for 5 chapters of this book.

  4. Volume reduction outweighs biogeochemical processes in controlling phosphorus treatment in aged detention systems

    Science.gov (United States)

    Shukla, Asmita; Shukla, Sanjay; Annable, Michael D.; Hodges, Alan W.

    2017-08-01

    Stormwater detention areas (SDAs) play an important role in treating end-of-the-farm runoff in phosphorous (P) limited agroecosystems. Phosphorus transport from the SDAs, including those through subsurface pathways, are not well understood. The prevailing understanding of these systems assumes that biogeochemical processes play the primary treatment role and that subsurface losses can be neglected. Water and P fluxes from a SDA located in a row-crop farm were measured for two years (2009-2011) to assess the SDA's role in reducing downstream P loads. The SDA treated 55% (497 kg) and 95% (205 kg) of the incoming load during Year 1 (Y1, 09-10) and Year 2 (Y2, 10-11), respectively. These treatment efficiencies were similar to surface water volumetric retention (49% in Y1 and 84% in Y2) and varied primarily with rainfall. Similar water volume and P retentions indicate that volume retention is the main process controlling P loads. A limited role of biogeochemical processes was supported by low to no remaining soil P adsorption capacity due to long-term drainage P input. The fact that outflow P concentrations (Y1 = 368.3 μg L- 1, Y2 = 230.4 μg L- 1) could be approximated by using a simple mixing of rainfall and drainage P input further confirmed the near inert biogeochemical processes. Subsurface P losses through groundwater were 304 kg (27% of inflow P) indicating that they are an important source for downstream P. Including subsurface P losses reduces the treatment efficiency to 35% (from 61%). The aboveground biomass in the SDA contained 42% (240 kg) of the average incoming P load suggesting that biomass harvesting could be a cost-effective alternative for reviving the role of biogeochemical processes to enhance P treatment in aged, P-saturated SDAs. The 20-year present economic value of P removal through harvesting was estimated to be 341,000, which if covered through a cost share or a payment for P treatment services program could be a positive outcome for both

  5. Biogeochemical and Ecomorphological Niche Segregation of Mediterranean Woody Species along a Local Gradient

    Directory of Open Access Journals (Sweden)

    Enrique G. de la Riva

    2017-07-01

    Full Text Available According with niche theory the species are specialized in different ecological niches, being able to coexist as result of a differential use of resources. In this context, the biogeochemical niche hypothesis proposes that species have an optimal elemental composition which results from the link between the chemical and morphological traits for the optimum plant functioning. Thus, and attending to the limiting similarity concept, different elemental composition and plant structure among co-occurring species may reduce competition, promoting different functional niches. Different functional habits associated with leaf life-span or growth forms are associated with different strategies for resource uptake, which could promote niche partitioning. In the present study, based on the biogeochemical niche concept and the use of resources in different proportions, we have focused on leaf traits (morphological and chemical associated with resource uptake, and explored the niche partitioning among functional habits: leaf life-span (deciduous, evergreen, and semideciduous and growth (tree, shrub, and arborescent-shrub. To this end, we have quantified the hypervolume of the leaf functional trait space (both structure and chemical composition in a sample of 45 Mediterranean woody species from Sierra Morena Mountains (Spain growing along a local soil resource gradient. Our results show consistent variation in functional space for woody communities distributed along the environmental gradient. Thus, communities dominated by deciduous trees with faster growth and a predominant acquisitive strategy were characteristic of bottom forests and showed highest leaf biogeochemical space. While semideciduous shrubs and evergreen (arborescent, trees species, characterized by a conservative strategy, dominated ridge forests and showed smaller functional space. In addition, within each topographical zone or environment type, the foliar biogeochemical niche partitioning

  6. Biogeochemical and Ecomorphological Niche Segregation of Mediterranean Woody Species along a Local Gradient.

    Science.gov (United States)

    de la Riva, Enrique G; Marañón, Teodoro; Violle, Cyrille; Villar, Rafael; Pérez-Ramos, Ignacio M

    2017-01-01

    According with niche theory the species are specialized in different ecological niches, being able to coexist as result of a differential use of resources. In this context, the biogeochemical niche hypothesis proposes that species have an optimal elemental composition which results from the link between the chemical and morphological traits for the optimum plant functioning. Thus, and attending to the limiting similarity concept, different elemental composition and plant structure among co-occurring species may reduce competition, promoting different functional niches. Different functional habits associated with leaf life-span or growth forms are associated with different strategies for resource uptake, which could promote niche partitioning. In the present study, based on the biogeochemical niche concept and the use of resources in different proportions, we have focused on leaf traits (morphological and chemical) associated with resource uptake, and explored the niche partitioning among functional habits: leaf life-span (deciduous, evergreen, and semideciduous) and growth (tree, shrub, and arborescent-shrub). To this end, we have quantified the hypervolume of the leaf functional trait space (both structure and chemical composition) in a sample of 45 Mediterranean woody species from Sierra Morena Mountains (Spain) growing along a local soil resource gradient. Our results show consistent variation in functional space for woody communities distributed along the environmental gradient. Thus, communities dominated by deciduous trees with faster growth and a predominant acquisitive strategy were characteristic of bottom forests and showed highest leaf biogeochemical space. While semideciduous shrubs and evergreen (arborescent, trees) species, characterized by a conservative strategy, dominated ridge forests and showed smaller functional space. In addition, within each topographical zone or environment type, the foliar biogeochemical niche partitioning would underlie the

  7. Nitrous Oxide Emissions from Biofuel Crops and Parameterization in the EPIC Biogeochemical Model

    Science.gov (United States)

    This presentation describes year 1 field measurements of N2O fluxes and crop yields which are used to parameterize the EPIC biogeochemical model for the corresponding field site. Initial model simulations are also presented.

  8. Intra- versus inter-site macroscale variation in biogeochemical properties along a paddy soil chronosequence

    Directory of Open Access Journals (Sweden)

    C. Mueller-Niggemann

    2012-03-01

    Full Text Available In order to assess the intrinsic heterogeneity of paddy soils, a set of biogeochemical soil parameters was investigated in five field replicates of seven paddy fields (50, 100, 300, 500, 700, 1000, and 2000 yr of wetland rice cultivation, one flooded paddy nursery, one tidal wetland (TW, and one freshwater site (FW from a coastal area at Hangzhou Bay, Zhejiang Province, China. All soils evolved from a marine tidal flat substrate due to land reclamation. The biogeochemical parameters based on their properties were differentiated into (i a group behaving conservatively (TC, TOC, TN, TS, magnetic susceptibility, soil lightness and colour parameters, δ13C, δ15N, lipids and n-alkanes and (ii one encompassing more labile properties or fast cycling components (Nmic, Cmic, nitrate, ammonium, DON and DOC. The macroscale heterogeneity in paddy soils was assessed by evaluating intra- versus inter-site spatial variability of biogeochemical properties using statistical data analysis (descriptive, explorative and non-parametric. Results show that the intrinsic heterogeneity of paddy soil organic and minerogenic components per field is smaller than between study sites. The coefficient of variation (CV values of conservative parameters varied in a low range (10% to 20%, decreasing from younger towards older paddy soils. This indicates a declining variability of soil biogeochemical properties in longer used cropping sites according to progress in soil evolution. A generally higher variation of CV values (>20–40% observed for labile parameters implies a need for substantially higher sampling frequency when investigating these as compared to more conservative parameters. Since the representativeness of the sampling strategy could be sufficiently demonstrated, an investigation of long-term carbon accumulation/sequestration trends in topsoils of the 2000 yr paddy chronosequence under wetland rice cultivation

  9. Biogeochemical Modeling of the Second Rise of Oxygen

    Science.gov (United States)

    Smith, M. L.; Catling, D.; Claire, M.; Zahnle, K.

    2014-03-01

    The rise of atmospheric oxygen set the tempo for the evolution of complex life on Earth. Oxygen levels are thought to have increased in two broad steps: one step occurred in the Archean ~ 2.45 Ga (the Great Oxidation Event or GOE), and another step occured in the Neoproterozoic ~750-580 Ma (the Neoprotoerozoic Oxygenation Event or NOE). During the NOE, oxygen levels increased from ~1-10% of the present atmospheric level (PAL) (Holland, 2006), to ~15% PAL in the late Neoproterozoic, to ~100% PAL later in the Phanerozoic. Complex life requires O2, so this transition allowed complex life to evolve. We seek to understand what caused the NOE. To explore causes for the NOE, we build upon the biogeochemical model of Claire et al. (2006), which calculates the redox evolution of the atmosphere, ocean, biosphere, and crust in the Archean through to the early Proterozoic. In this model, the balance between oxygenconsuming and oyxgen-producing fluxes evolves over time such that at ~2.4 Ga, the rapidly acting sources of oxygen outweigh the rapidly-acting sinks. Or, in other words, at ~2.4 Ga, the flux of oxygen from organic carbon burial exceeds the sinks of oxygen from reaction with reduced volcanic and metamoprphic gases. The model is able to drive oxygen levels to 1-10% PAL in the Proterozoic; however, the evolving redox fluxes in the model cannot explain how oxygen levels pushed above 1-10% in the late Proterozoic. The authors suggest that perhaps another buffer, such as sulfur, is needed to describe Proterozoic and Phanerozoic redox evolution. Geologic proxies show that in the Proterozoic, up to 10% of the deep ocean may have been sulfidic. With this ocean chemistry, the global sulfur cycle would have worked differently than it does today. Because the sulfur and oxygen cycles interact, the oxygen concentration could have permanently changed due to an evolving sulfur cycle (in combination with evolving redox fluxes associated with other parts of the oxygen cycle and carbon

  10. Possible impacts of global warming on tundra and boreal forest ecosystems - comparison of some biogeochemical models

    Energy Technology Data Exchange (ETDEWEB)

    Ploechl, M.; Cramer, W.

    1995-06-01

    Global warming affects the magnitude of carbon, water and nitrogen fluxes between biosphere and atmosphere as well as the distribution of vegetation types. Biogeochemical models, global as well as patch models, can be used to estimate the differences between the mean values of annual net primary production (NPP) for the present and for future climate scenarios. Both approaches rely on the prescribed pattern of vegetation types. Structural, rule based models can predict such patterns, provided that vegetation and climate are in equilibrium. The coupling of biogeochemical and structural models gives the opportunity to test the sensitivity of biogeochemical processes not only to climatic change but also to biome shifts. Whether the annual mean NPP of a vegetation type increses or decreases depends strongly on the assumptions about a CO{sub 2} fertilization effect and nitrogen cycling. Results from our coupled model show that, given that direct CO{sub 2} effects are uncertain, (i) average NPP of these northern biomes might decrease under global warming, but (ii) total NPP of the region would increase, due to the northward shift of the taiga biome. (orig.)

  11. How do persistent organic pollutants be coupled with biogeochemical cycles of carbon and nutrients in terrestrial ecosystems under global climate change?

    Energy Technology Data Exchange (ETDEWEB)

    Teng, Ying [Chinese Academy of Sciences, Nanjing (China). Key Lab. of Soil Environment and Pollution Remediation; Griffith Univ., Nathan, QLD (Australia). Environmetnal Futures Centre and School of Biomolecular and Physical Sciences; Xu, Zhihong; Reverchon, Frederique [Griffith Univ., Nathan, QLD (Australia). Environmetnal Futures Centre and School of Biomolecular and Physical Sciences; Luo, Yongming [Chinese Academy of Sciences, Nanjing (China). Key Lab. of Soil Environment and Pollution Remediation

    2012-03-15

    Global climate change (GCC), especially global warming, has affected the material cycling (e.g., carbon, nutrients, and organic chemicals) and the energy flows of terrestrial ecosystems. Persistent organic pollutants (POPs) were regarded as anthropogenic organic carbon (OC) source, and be coupled with the natural carbon (C) and nutrient biogeochemical cycling in ecosystems. The objective of this work was to review the current literature and explore potential coupling processes and mechanisms between POPs and biogeochemical cycles of C and nutrients in terrestrial ecosystems induced by global warming. Global warming has caused many physical, chemical, and biological changes in terrestrial ecosystems. POPs environmental fate in these ecosystems is controlled mainly by temperature and biogeochemical processes. Global warming may accelerate the re-emissions and redistribution of POPs among environmental compartments via soil-air exchange. Soil-air exchange is a key process controlling the fate and transportation of POPs and terrestrial ecosystem C at regional and global scales. Soil respiration is one of the largest terrestrial C flux induced by microbe and plant metabolism, which can affect POPs biotransformation in terrestrial ecosystems. Carbon flow through food web structure also may have important consequences for the biomagnification of POPs in the ecosystems and further lead to biodiversity loss induced by climate change and POPs pollution stress. Moreover, the integrated techniques and biological adaptation strategy help to fully explore the coupling mechanisms, functioning and trends of POPs and C and nutrient biogeochemical cycling processes in terrestrial ecosystems. There is increasing evidence that the environmental fate of POPs has been linked with biogeochemical cycles of C and nutrients in terrestrial ecosystems under GCC. However, the relationships between POPs and the biogeochemical cycles of C and nutrients are still not well understood. Further

  12. A framework to assess biogeochemical response to ecosystem disturbance using nutrient partitioning ratios

    Science.gov (United States)

    Kranabetter, J. Marty; McLauchlan, Kendra K.; Enders, Sara K.; Fraterrigo, Jennifer M.; Higuera, Philip E.; Morris, Jesse L.; Rastetter, Edward B.; Barnes, Rebecca; Buma, Brian; Gavin, Daniel G.; Gerhart, Laci M.; Gillson, Lindsey; Hietz, Peter; Mack, Michelle C.; McNeil, Brenden; Perakis, Steven

    2016-01-01

    Disturbances affect almost all terrestrial ecosystems, but it has been difficult to identify general principles regarding these influences. To improve our understanding of the long-term consequences of disturbance on terrestrial ecosystems, we present a conceptual framework that analyzes disturbances by their biogeochemical impacts. We posit that the ratio of soil and plant nutrient stocks in mature ecosystems represents a characteristic site property. Focusing on nitrogen (N), we hypothesize that this partitioning ratio (soil N: plant N) will undergo a predictable trajectory after disturbance. We investigate the nature of this partitioning ratio with three approaches: (1) nutrient stock data from forested ecosystems in North America, (2) a process-based ecosystem model, and (3) conceptual shifts in site nutrient availability with altered disturbance frequency. Partitioning ratios could be applied to a variety of ecosystems and successional states, allowing for improved temporal scaling of disturbance events. The generally short-term empirical evidence for recovery trajectories of nutrient stocks and partitioning ratios suggests two areas for future research. First, we need to recognize and quantify how disturbance effects can be accreting or depleting, depending on whether their net effect is to increase or decrease ecosystem nutrient stocks. Second, we need to test how altered disturbance frequencies from the present state may be constructive or destructive in their effects on biogeochemical cycling and nutrient availability. Long-term studies, with repeated sampling of soils and vegetation, will be essential in further developing this framework of biogeochemical response to disturbance.

  13. Thermodynamics at work - on the limits and potentials of biogeochemical processes

    Science.gov (United States)

    Peiffer, Stefan

    2017-04-01

    The preferential use of high potential electron acceptors by microorganisms has lead to the classical concept of a redox sequence with a sequential use of O2 nitrate, Fe(III), sulfate, and finally CO2 as electron acceptors for respiration (Stumm & Morgan, 1996). Christian Blodau has rigourously applied this concept to constrain the thermodynamical limits at which specific aquatic systems operate. In sediments from acidic mining lakes his analysis revealed that sulfate reducers are not competitive as long as low-crystallinity ferric oxides are available for organic matter decomposition (Blodau et al, 1998). This analysis opened up the possibility to generalize the linkage between the iron and sulphur cycle in such systems and to constrain the biogeochemical limits for remediation (e. g. Peine et al, 2000). In a similar approach, Beer & Blodau (2007) were able to demonstrate that constraints on the removal of products from acetoclastic methanogenesis in deeper peat layers are inhibiting organic matter decomposition and provide a thermodynamic argument for peat accumulation. In this contribution I will review such ideas and further refine the limits and potentials of biogeochemical reactions in terms of redox-active metastable phases (RAMPS) that are typically mixed-valent carbon-, iron-, and sulfur-containing compounds and which allow for the occurrence of a number of enigmatic reactions, e. g. limited greenhouse gas emission (CH4) under dynamic redox conditions. It is proposed that redox equivalents are generated, stored and recycled during oxidation and reduction cycles thus suppressing methanogenesis (Blodau, 2002). Such RAMPS will preferentially occur at dynamic interfaces being exposed to frequent redox cycles. The concept of RAMPS will be illustrated along the interaction between ferric (hydr)oxides and dissolved sulphide. Recent studies using modern analytical tools revealed the formation of a number of amorphous products within a short time scale (days) both

  14. 2500 high-quality genomes reveal that the biogeochemical cycles of C, N, S and H are cross-linked by metabolic handoffs in the terrestrial subsurface

    Science.gov (United States)

    Anantharaman, K.; Brown, C. T.; Hug, L. A.; Sharon, I.; Castelle, C. J.; Shelton, A.; Bonet, B.; Probst, A. J.; Thomas, B. C.; Singh, A.; Wilkins, M.; Williams, K. H.; Tringe, S. G.; Beller, H. R.; Brodie, E.; Hubbard, S. S.; Banfield, J. F.

    2015-12-01

    Microorganisms drive the transformations of carbon compounds in the terrestrial subsurface, a key reservoir of carbon on earth, and impact other linked biogeochemical cycles. Our current knowledge of the microbial ecology in this environment is primarily based on 16S rRNA gene sequences that paint a biased picture of microbial community composition and provide no reliable information on microbial metabolism. Consequently, little is known about the identity and metabolic roles of the uncultivated microbial majority in the subsurface. In turn, this lack of understanding of the microbial processes that impact the turnover of carbon in the subsurface has restricted the scope and ability of biogeochemical models to capture key aspects of the carbon cycle. In this study, we used a culture-independent, genome-resolved metagenomic approach to decipher the metabolic capabilities of microorganisms in an aquifer adjacent to the Colorado River, near Rifle, CO, USA. We sequenced groundwater and sediment samples collected across fifteen different geochemical regimes. Sequence assembly, binning and manual curation resulted in the recovery of 2,542 high-quality genomes, 27 of which are complete. These genomes represent 1,300 non-redundant organisms comprising both abundant and rare community members. Phylogenetic analyses involving ribosomal proteins and 16S rRNA genes revealed the presence of up to 34 new phyla that were hitherto unknown. Less than 11% of all genomes belonged to the 4 most commonly represented phyla that constitute 93% of all currently available genomes. Genome-specific analyses of metabolic potential revealed the co-occurrence of important functional traits such as carbon fixation, nitrogen fixation and use of electron donors and electron acceptors. Finally, we predict that multiple organisms are often required to complete redox pathways through a complex network of metabolic handoffs that extensively cross-link subsurface biogeochemical cycles.

  15. Estimates of Water-Column Nutrient Concentrations and Carbonate System Parameters in the Global Ocean: A Novel Approach Based on Neural Networks

    Directory of Open Access Journals (Sweden)

    Raphaëlle Sauzède

    2017-05-01

    Full Text Available A neural network-based method (CANYON: CArbonate system and Nutrients concentration from hYdrological properties and Oxygen using a Neural-network was developed to estimate water-column (i.e., from surface to 8,000 m depth biogeochemically relevant variables in the Global Ocean. These are the concentrations of three nutrients [nitrate (NO3−, phosphate (PO43−, and silicate (Si(OH4] and four carbonate system parameters [total alkalinity (AT, dissolved inorganic carbon (CT, pH (pHT, and partial pressure of CO2 (pCO2], which are estimated from concurrent in situ measurements of temperature, salinity, hydrostatic pressure, and oxygen (O2 together with sampling latitude, longitude, and date. Seven neural-networks were developed using the GLODAPv2 database, which is largely representative of the diversity of open-ocean conditions, hence making CANYON potentially applicable to most oceanic environments. For each variable, CANYON was trained using 80 % randomly chosen data from the whole database (after eight 10° × 10° zones removed providing an “independent data-set” for additional validation, the remaining 20 % data were used for the neural-network test of validation. Overall, CANYON retrieved the variables with high accuracies (RMSE: 1.04 μmol kg−1 (NO3−, 0.074 μmol kg−1 (PO43−, 3.2 μmol kg−1 (Si(OH4, 0.020 (pHT, 9 μmol kg−1 (AT, 11 μmol kg−1 (CT and 7.6 % (pCO2 (30 μatm at 400 μatm. This was confirmed for the eight independent zones not included in the training process. CANYON was also applied to the Hawaiian Time Series site to produce a 22 years long simulated time series for the above seven variables. Comparison of modeled and measured data was also very satisfactory (RMSE in the order of magnitude of RMSE from validation test. CANYON is thus a promising method to derive distributions of key biogeochemical variables. It could be used for a variety of global and regional applications ranging from data quality control

  16. EPOCA/EUR-OCEANS data compilation on the biological and biogeochemical responses to ocean acidification

    Directory of Open Access Journals (Sweden)

    A.-M. Nisumaa

    2010-07-01

    Full Text Available The uptake of anthropogenic CO2 by the oceans has led to a rise in the oceanic partial pressure of CO2, and to a decrease in pH and carbonate ion concentration. This modification of the marine carbonate system is referred to as ocean acidification. Numerous papers report the effects of ocean acidification on marine organisms and communities but few have provided details concerning full carbonate chemistry and complementary observations. Additionally, carbonate system variables are often reported in different units, calculated using different sets of dissociation constants and on different pH scales. Hence the direct comparison of experimental results has been problematic and often misleading. The need was identified to (1 gather data on carbonate chemistry, biological and biogeochemical properties, and other ancillary data from published experimental data, (2 transform the information into common framework, and (3 make data freely available. The present paper is the outcome of an effort to integrate ocean carbonate chemistry data from the literature which has been supported by the European Network of Excellence for Ocean Ecosystems Analysis (EUR-OCEANS and the European Project on Ocean Acidification (EPOCA. A total of 185 papers were identified, 100 contained enough information to readily compute carbonate chemistry variables, and 81 data sets were archived at PANGAEA – The Publishing Network for Geoscientific & Environmental Data. This data compilation is regularly updated as an ongoing mission of EPOCA.

    Data access: http://doi.pangaea.de/10.1594/PANGAEA.735138

  17. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    International Nuclear Information System (INIS)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions

  18. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

    Science.gov (United States)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

    2007-06-16

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  19. Role of zooplankton dynamics for Southern Ocean phytoplankton biomass and global biogeochemical cycles

    DEFF Research Database (Denmark)

    Le Quéré, Corinne; Buitenhuis, Erik T.; Moriarty, Róisín

    2016-01-01

    zooplankton community, despite iron limitation of phytoplankton community growth rates. This result has implications for the representation of global biogeochemical cycles in models as zooplankton faecal pellets sink rapidly and partly control the carbon export to the intermediate and deep ocean....

  20. Surface tectonics of nanoporous networks of melamine-capped molecular building blocks formed through interface Schiff-base reactions.

    Science.gov (United States)

    Liu, Xuan-He; Wang, Dong; Wan, Li-Jun

    2013-10-01

    Control over the assembly of molecules on a surface is of great importance for the fabrication of molecule-based miniature devices. Melamine (MA) and molecules with terminal MA units are promising candidates for supramolecular interfacial packing patterning, owing to their multiple hydrogen-bonding sites. Herein, we report the formation of self-assembled structures of MA-capped molecules through a simple on-surface synthetic route. MA terminal groups were successfully fabricated onto rigid molecular cores with 2-fold and 3-fold symmetry through interfacial Schiff-base reactions between MA and aldehyde groups. Sub-molecular scanning tunneling microscopy (STM) imaging of the resultant adlayer revealed the formation of nanoporous networks. Detailed structural analysis indicated that strong hydrogen-bonding interactions between the MA groups persistently drove the formation of nanoporous networks. Herein, we demonstrate that functional groups with strong hydrogen-bond-formation ability are promising building blocks for the guided assembly of nanoporous networks and other hierarchical 2D assemblies. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Searching for biogeochemical hot spots in three dimensions: soil C and N cycling in hydropedologic settings in a northern hardwood forest

    Science.gov (United States)

    J.L. Morse; S.F. Werner; C.P. Gillin; C.L. Goodale; S.W. Bailey; K.J. McGuire; P.M. Groffman

    2014-01-01

    Understanding and predicting the extent, location, and function of biogeochemical hot spots at the watershed scale is a frontier in environmental science. We applied a hydropedologic approach to identify (1) biogeochemical differences among morphologically distinct hydropedologic settings and (2) hot spots of microbial carbon (C) and nitrogen (N) cycling activity in a...

  2. Factors Influencing Divergent Patterns of Phosphorus Availability in NY and PA Biogeochemical `Hotspots'

    Science.gov (United States)

    Saia, S. M.; Hofmeister, K.; Regan, J. M.; Buda, A. R.; Carrick, H. J.; Walter, M. T.

    2016-12-01

    Anthropogenic alteration of the soil phosphorus (P) cycle leads to subsequent water quality issues in agricultural dominated watersheds. In the humid Northeastern United States (NE US), variably saturated areas can generate surface runoff that transports P and stimulates biogeochemical processes; these hydrologically dynamic locations are often called biogeochemical `hotspots'. Many studies have evaluated nitrogen and carbon cycling in biogeochemical hot spots but few have focused on P. We hypothesized seasonally wet parts of the landscape (i.e., hotspots) have smaller biologically available P pools because runoff events frequently carry away nutrients like P. To test this hypothesis, we generated soil wetness index (SWI) maps from soil (SURRGO) and elevation (LiDAR rescaled to 3 m) data and used these maps to direct seasonal soil sampling near Klingerstown, Pennsylvania (PA) and Ithaca, New York (NY). We collected 5cm deep soil samples in PA (bimonthly) and NY (monthly) along soil moisture gradients for a range of land cover types (forest, fallow, and cropped) from May through October. We measured soil moisture in the field and percent organic matter (OM), pH, and three increasingly strong soil P extractions (dilute-salt-extractable P, oxalate-extractable P, and total-extractable P) in the laboratory. Our results indicated a negative relationship between dilute-salt-extractable P concentrations and SWI in PA and no relationship between these same variables in NY. We also found positive relationships between each of the three P extractions in PA but only a positive relationship between oxalate-extractable P and total-extractable P in NY. Our findings in PA support our hypothesis; namely, less biologically available P (i.e. dilute-salt-extractable P) is found in wetter areas of the landscape. However, divergent P availability patterns in NY point to further complexities and confounding variables in our understanding in soil P processes. Further studies will look

  3. Cholesterol photo-oxidation: A chemical reaction network for kinetic modeling.

    Science.gov (United States)

    Barnaba, Carlo; Rodríguez-Estrada, Maria Teresa; Lercker, Giovanni; García, Hugo Sergio; Medina-Meza, Ilce Gabriela

    2016-12-01

    In this work we studied the effect of polyunsaturated fatty acids (PUFAs) methyl esters on cholesterol photo-induced oxidation. The oxidative routes were modeled with a chemical reaction network (CRN), which represents the first application of CRN to the oxidative degradation of a food-related lipid matrix. Docosahexaenoic acid (DHA, T-I), eicosapentaenoic acid (EPA, T-II) and a mixture of both (T-III) were added to cholesterol using hematoporphyrin as sensitizer, and were exposed to a fluorescent lamp for 48h. High amounts of Type I cholesterol oxidation products (COPs) were recovered (epimers 7α- and 7β-OH, 7-keto and 25-OH), as well as 5β,6β-epoxy. Fitting the experimental data with the CRN allowed characterizing the associated kinetics. DHA and EPA exerted different effects on the oxidative process. DHA showed a protective effect to 7-hydroxy derivatives, whereas EPA enhanced side-chain oxidation and 7β-OH kinetic rates. The mixture of PUFAs increased the kinetic rates several fold, particularly for 25-OH. With respect to the control, the formation of β-epoxy was reduced, suggesting potential inhibition in the presence of PUFAs. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. Controls on Biogeochemical Cycling of Nitrogen in Urban Ecosystems

    Science.gov (United States)

    Templer, P. H.; Hutyra, L.; Decina, S.; Rao, P.; Gately, C.

    2017-12-01

    Rates of atmospheric nitrogen deposition are declining across much of the United States and Europe, yet they remain substantially elevated by almost an order of magnitude over pre-industrial levels and occur as hot spots in urban areas. We measured atmospheric inputs of inorganic and organic nitrogen in multiple urban sites around the Boston Metropolitan area, finding that urban rates are substantially elevated compared to nearby rural areas, and that the range of these atmospheric inputs are as large as observed urban to rural gradients. Within the City of Boston, the variation in deposition fluxes can be explained by traffic intensity, vehicle emissions, and spring fertilizer additions. Throughfall inputs of nitrogen are approximately three times greater than bulk deposition inputs in the city, demonstrating that the urban canopy amplifies rates of nitrogen reaching the ground surface. Similar to many other metropolitan areas of the United States, the City of Boston has 25% canopy cover; however, 25% of this tree canopy is located above impervious pavement. Throughfall inputs that do not have soil below the canopy to retain excess nitrogen may lead to greater inputs of nitrogen into nearby waterways through runoff. Most measurement stations for atmospheric nitrogen deposition are intentionally located away from urban areas and point sources of pollution to capture regional trends. Our data show that a major consequence of this network design is that hotspots of nitrogen deposition and runoff into urban and coastal waterways is likely underestimated to a significant degree. A more complete determination of atmospheric nitrogen deposition and its fate in urban ecosystems is critical for closing regional nitrogen budgets and for improving our understanding of biogeochemical nitrogen cycling across multiple spatial scales.

  5. Nutrient removal using biosorption activated media: Preliminary biogeochemical assessment of an innovative stormwater infiltration basin

    International Nuclear Information System (INIS)

    O'Reilly, Andrew M.; Wanielista, Martin P.; Chang, Ni-Bin; Xuan, Zhemin; Harris, Willie G.

    2012-01-01

    Soil beneath a stormwater infiltration basin receiving runoff from a 23 ha predominantly residential watershed in north-central Florida, USA, was amended using biosorption activated media (BAM) to study the effectiveness of this technology in reducing inputs of nitrogen and phosphorus to groundwater. The functionalized soil amendment BAM consists of a 1.0:1.9:4.1 mixture (by volume) of tire crumb (to increase sorption capacity), silt and clay (to increase soil moisture retention), and sand (to promote sufficient infiltration), which was applied to develop an innovative stormwater infiltration basin utilizing nutrient reduction and flood control sub-basins. Comparison of nitrate/chloride (NO 3 − /Cl − ) ratios for the shallow groundwater indicates that prior to using BAM, NO 3 − concentrations were substantially influenced by nitrification or variations in NO 3 − input. In contrast, for the new basin utilizing BAM, NO 3 − /Cl − ratios indicate minor nitrification and NO 3 − losses with the exception of one summer sample that indicated a 45% loss. Biogeochemical indicators (denitrifier activity derived from real-time polymerase chain reaction and variations in major ions, nutrients, dissolved and soil gases, and stable isotopes) suggest that NO 3 − losses are primarily attributable to denitrification, whereas dissimilatory nitrate reduction to ammonium is a minor process. Denitrification was likely occurring intermittently in anoxic microsites in the unsaturated zone, which was enhanced by the increased soil moisture within the BAM layer and resultant reductions in surface/subsurface oxygen exchange that produced conditions conducive to increased denitrifier activity. Concentrations of total dissolved phosphorus and orthophosphate (PO 4 3− ) were reduced by more than 70% in unsaturated zone soil water, with the largest decreases in the BAM layer where sorption was the most likely mechanism for removal. Post-BAM PO 4 3− /Cl − ratios for shallow

  6. Slave nodes and the controllability of metabolic networks

    International Nuclear Information System (INIS)

    Kim, Dong-Hee; Motter, Adilson E

    2009-01-01

    Recent work on synthetic rescues has shown that the targeted deletion of specific metabolic genes can often be used to rescue otherwise non-viable mutants. This raises a fundamental biophysical question: to what extent can the whole-cell behavior of a large metabolic network be controlled by constraining the flux of one or more reactions in the network? This touches upon the issue of the number of degrees of freedom contained by one such network. Using the metabolic network of Escherichia coli as a model system, here we address this question theoretically by exploring not only reaction deletions, but also a continuum of all possible reaction expression levels. We show that the behavior of the metabolic network can be largely manipulated by the pinned expression of a single reaction. In particular, a relevant fraction of the metabolic reactions exhibits canalizing interactions, in that the specification of one reaction flux determines cellular growth as well as the fluxes of most other reactions in optimal steady states. The activity of individual reactions can thus be used as surrogates to monitor and possibly control cellular growth and other whole-cell behaviors. In addition to its implications for the study of control processes, our methodology provides a new approach to study how the integrated dynamics of the entire metabolic network emerges from the coordinated behavior of its component parts.

  7. Sorption of organic chemicals at biogeochemical interfaces - calorimetric measurements

    Science.gov (United States)

    Krüger, J.; Lang, F.; Siemens, J.; Kaupenjohann, M.

    2009-04-01

    Biogeochemical interfaces in soil act as sorbents for organic chemicals, thereby controlling the degradation and mobility of these substances in terrestrial environments. Physicochemical properties of the organic chemicals and the sorbent determine sorptive interactions. We hypothesize that the sorption of hydrophobic organic chemicals ("R-determined" chemicals) is an entropy-driven partitioning process between the bulk aqueous phase and biogeochemical interface and that the attachment of more polar organic chemicals ("F-determined" chemicals) to mineral surfaces is due to electrostatic interactions and ligand exchange involving functional groups. In order to determine thermodynamic parameters of sorbate/sorbent interactions calorimetric titration experiments have been conducted at 20˚ C using a Nanocalorimeter (TAM III, Thermometric). Solutions of different organic substances ("R-determined" chemicals: phenanthrene, bisphenol A, "F-determined" chemicals: MCPA, bentazone) with concentrations of 100 mol l-1 were added to suspensions of pure minerals (goethite, muscovite, and kaolinite and to polygalacturonic acid (PGA) as model substance for biofilms in soil. Specific surface, porosity, N and C content, particle size and point of zero charge of the mineral were analyzed to characterize the sorbents. The obtained heat quantities for the initial injection of the organic chemicals to the goethite were 55 and 71 J for bisphenol A and phenanthrene ("R-determined representatives") and 92 and 105 J for MCPA and bentazone ("F-determined" representatives). Further experiments with muscovite, kaolinite and PGA are in progress to determine G and H of the adsorption process.

  8. Biogeochemical cycles and biodiversity as key drivers of ecosystem services provided by soils

    NARCIS (Netherlands)

    Smith, Pete; Cotrufo, M.F.; Rumpel, C.; Paustian, K.; Kuikman, P.J.

    2015-01-01

    Soils play a pivotal role in major global biogeochemical cycles (carbon, nutrient, and water), while hosting the largest diversity of organisms on land. Because of this, soils deliver fundamental ecosystem services, and management to change a soil process in support of one ecosystem service can

  9. Identification of Conserved Moieties in Metabolic Networks by Graph Theoretical Analysis of Atom Transition Networks

    Science.gov (United States)

    Haraldsdóttir, Hulda S.; Fleming, Ronan M. T.

    2016-01-01

    Conserved moieties are groups of atoms that remain intact in all reactions of a metabolic network. Identification of conserved moieties gives insight into the structure and function of metabolic networks and facilitates metabolic modelling. All moiety conservation relations can be represented as nonnegative integer vectors in the left null space of the stoichiometric matrix corresponding to a biochemical network. Algorithms exist to compute such vectors based only on reaction stoichiometry but their computational complexity has limited their application to relatively small metabolic networks. Moreover, the vectors returned by existing algorithms do not, in general, represent conservation of a specific moiety with a defined atomic structure. Here, we show that identification of conserved moieties requires data on reaction atom mappings in addition to stoichiometry. We present a novel method to identify conserved moieties in metabolic networks by graph theoretical analysis of their underlying atom transition networks. Our method returns the exact group of atoms belonging to each conserved moiety as well as the corresponding vector in the left null space of the stoichiometric matrix. It can be implemented as a pipeline of polynomial time algorithms. Our implementation completes in under five minutes on a metabolic network with more than 4,000 mass balanced reactions. The scalability of the method enables extension of existing applications for moiety conservation relations to genome-scale metabolic networks. We also give examples of new applications made possible by elucidating the atomic structure of conserved moieties. PMID:27870845

  10. Long-term ERT monitoring of biogeochemical changes of an aged hydrocarbon contamination

    Science.gov (United States)

    Caterina, David; Flores Orozco, Adrian; Nguyen, Frédéric

    2017-06-01

    Adequate management of contaminated sites requires information with improved spatio-temporal resolution, in particular to assess bio-geochemical processes, such as the transformation and degradation of contaminants, precipitation of minerals or changes in groundwater geochemistry occurring during and after remediation procedures. Electrical Resistivity Tomography (ERT), a geophysical method sensitive to pore-fluid and pore-geometry properties, permits to gain quasi-continuous information about subsurface properties in real-time and has been consequently widely used for the characterization of hydrocarbon-impacted sediments. However, its application for the long-term monitoring of processes accompanying natural or engineered bioremediation is still difficult due to the poor understanding of the role that biogeochemical processes play in the electrical signatures. For in-situ studies, the task is further complicated by the variable signal-to-noise ratio and the variations of environmental parameters leading to resolution changes in the electrical images. In this work, we present ERT imaging results for data collected over a period of two years on a site affected by a diesel fuel contamination and undergoing bioremediation. We report low electrical resistivity anomalies in areas associated to the highest contaminant concentrations likely due transformations of the contaminant due to microbial activity and accompanying release of metabolic products. We also report large seasonal variations of the bulk electrical resistivity in the contaminated areas in correlation with temperature and groundwater level fluctuations. However, the amplitude of bulk electrical resistivity variations largely exceeds the amplitude expected given existing petrophysical models. Our results suggest that the variations in electrical properties are mainly controlled by microbial activity which in turn depends on soil temperature and hydrogeological conditions. Therefore, ERT can be suggested as

  11. Light-Dependent Transcriptional Regulation of Genes of Biogeochemical Interest in the Diploid and Haploid Life Cycle Stages of Emiliania huxleyi▿ †

    Science.gov (United States)

    Richier, Sophie; Kerros, Marie-Emmanuelle; de Vargas, Colomban; Haramaty, Liti; Falkowski, Paul G.; Gattuso, Jean-Pierre

    2009-01-01

    The expression of genes of biogeochemical interest in calcifying and noncalcifying life stages of the coccolithophore Emiliania huxleyi was investigated. Transcripts potentially involved in calcification were tested through a light-dark cycle. These transcripts were more abundant in calcifying cells and were upregulated in the light. Their application as potential candidates for in situ biogeochemical proxies is also suggested. PMID:19304825

  12. The Efficiency of a Small-World Functional Brain Network

    Institute of Scientific and Technical Information of China (English)

    ZHAO Qing-Bai; ZHANG Xiao-Fei; SUI Dan-Ni; ZHOU Zhi-Jin; CHEN Qi-Cai; TANG Yi-Yuan

    2012-01-01

    We investigate whether the small-world topology of a functional brain network means high information processing efficiency by calculating the correlation between the small-world measures of a functional brain network and behavioral reaction during an imagery task.Functional brain networks are constructed by multichannel eventrelated potential data,in which the electrodes are the nodes and the functional connectivities between them are the edges.The results show that the correlation between small-world measures and reaction time is task-specific,such that in global imagery,there is a positive correlation between the clustering coefficient and reaction time,while in local imagery the average path length is positively correlated with the reaction time.This suggests that the efficiency of a functional brain network is task-dependent.%We investigate whether the small-world topology of a functional brain network means high information processing efficiency by calculating the correlation between the small-world measures of a functional brain network and behavioral reaction during an imagery task. Functional brain networks are constructed by multichannel event-related potential data, in which the electrodes are the nodes and the functional connectivities between them are the edges. The results show that the correlation between small-world measures and reaction time is task-specific, such that in global imagery, there is a positive correlation between the clustering coefficient and reaction time, while in local imagery the average path length is positively correlated with the reaction time. This suggests that the efficiency of a functional brain network is task-dependent.

  13. How does network governance affect social-ecological fit across the land-sea interface? An empirical assessment from the Lesser Antilles

    Directory of Open Access Journals (Sweden)

    Jeremy Pittman

    2017-12-01

    Full Text Available Governance across the land-sea interface presents many challenges related to (1 the engagement of diverse actors and systems of knowledge, (2 the coordinated management of shared ecological resources, and (3 the development of mechanisms to address or account for biogeochemical (e.g., nutrient flows and ecological (e.g., species movements interdependencies between marine and terrestrial systems. If left unaddressed, these challenges can lead to multiple problems of social-ecological fit stemming from governance fragmentation or inattention to various components of land-sea systems. Network governance is hypothesized to address these multiple challenges, yet its specific role in affecting social-ecological fit across the land-sea interface is not well understood. We aim to improve this understanding by examining how network governance affects social-ecological fit across the land-sea interface in two empirical case studies from the Lesser Antilles: Dominica and Saint Lucia. We found that network governance plays a clear role in coordinating management of shared resources and providing capacity to address interactions between ecological entities. Yet, its potential role in engaging diverse actors and addressing, specifically, biogeochemical interactions across the land-sea interface has not been fully realized. Our research suggests that network governance is beneficial, but not sufficient, to improve social-ecological fit across the land-sea interface. Strategically leveraging the network processes (e.g., triadic closure leading to the existing governance networks could prove useful in addressing the current deficiencies in the networks. Additionally, the interplay between hierarchical and networked modes of governance appears to be a critical issue in determining social-ecological fit at the land-sea interface.

  14. Report on the IAEA technical meeting on co-ordination of the network of nuclear reaction data centres

    International Nuclear Information System (INIS)

    Schwerer, O.

    2003-08-01

    Results of the IAEA Technical Meeting on the Co-ordination of the Network of Nuclear Reaction Data Centres held at the IAEA Headquarters, Vienna, Austria, 17 to 19 June 2003, are summarised in this report. The meeting was attended by 14 participants from 9 cooperating data centres of five member states and two International Organizations. A meeting summary, the conclusions and actions, progress and status reports of the participating data centres, and working papers considered at the meeting, are given in the relevant sections. (author)

  15. Exponential growth for self-reproduction in a catalytic reaction network: relevance of a minority molecular species and crowdedness

    Science.gov (United States)

    Kamimura, Atsushi; Kaneko, Kunihiko

    2018-03-01

    Explanation of exponential growth in self-reproduction is an important step toward elucidation of the origins of life because optimization of the growth potential across rounds of selection is necessary for Darwinian evolution. To produce another copy with approximately the same composition, the exponential growth rates for all components have to be equal. How such balanced growth is achieved, however, is not a trivial question, because this kind of growth requires orchestrated replication of the components in stochastic and nonlinear catalytic reactions. By considering a mutually catalyzing reaction in two- and three-dimensional lattices, as represented by a cellular automaton model, we show that self-reproduction with exponential growth is possible only when the replication and degradation of one molecular species is much slower than those of the others, i.e., when there is a minority molecule. Here, the synergetic effect of molecular discreteness and crowding is necessary to produce the exponential growth. Otherwise, the growth curves show superexponential growth because of nonlinearity of the catalytic reactions or subexponential growth due to replication inhibition by overcrowding of molecules. Our study emphasizes that the minority molecular species in a catalytic reaction network is necessary for exponential growth at the primitive stage of life.

  16. Biotic and Biogeochemical Feedbacks to Climate Change

    Science.gov (United States)

    Torn, M. S.; Harte, J.

    2002-12-01

    Feedbacks to paleoclimate change are evident in ice core records showing correlations of temperature with carbon dioxide, nitrous oxide, and methane. Such feedbacks may be explained by plant and microbial responses to climate change, and are likely to occur under impending climate warming, as evidenced by results of ecosystem climate manipulation experiments and biometeorological observations along ecological and climate gradients. Ecosystems exert considerable influence on climate, by controlling the energy and water balance of the land surface as well as being sinks and sources of greenhouse gases. This presentation will focus on biotic and biogeochemical climate feedbacks on decadal to century time scales, emphasizing carbon storage and energy exchange. In addition to the direct effects of climate on decomposition rates and of climate and CO2 on plant productivity, climate change can alter species composition; because plant species differ in their surface properties, productivity, phenology, and chemistry, climate-induced changes in plant species composition can exert a large influence on the magnitude and sign of climate feedbacks. We discuss the effects of plant species on ecosystem carbon storage that result from characteristic differences in plant biomass and lifetime, allocation to roots vs. leaves, litter quality, microclimate for decomposition and the ultimate stabilization of soil organic matter. We compare the effect of species transitions on transpiration, albedo, and other surface properties, with the effect of elevated CO2 and warming on single species' surface exchange. Global change models and experiments that investigate the effect of climate only on existing vegetation may miss the biggest impacts of climate change on biogeochemical cycling and feedbacks. Quantification of feedbacks will require understanding how species composition and long-term soil processes will change under global warming. Although no single approach, be it experimental

  17. Rational design of functional and tunable oscillating enzymatic networks

    Science.gov (United States)

    Semenov, Sergey N.; Wong, Albert S. Y.; van der Made, R. Martijn; Postma, Sjoerd G. J.; Groen, Joost; van Roekel, Hendrik W. H.; de Greef, Tom F. A.; Huck, Wilhelm T. S.

    2015-02-01

    Life is sustained by complex systems operating far from equilibrium and consisting of a multitude of enzymatic reaction networks. The operating principles of biology's regulatory networks are known, but the in vitro assembly of out-of-equilibrium enzymatic reaction networks has proved challenging, limiting the development of synthetic systems showing autonomous behaviour. Here, we present a strategy for the rational design of programmable functional reaction networks that exhibit dynamic behaviour. We demonstrate that a network built around autoactivation and delayed negative feedback of the enzyme trypsin is capable of producing sustained oscillating concentrations of active trypsin for over 65 h. Other functions, such as amplification, analog-to-digital conversion and periodic control over equilibrium systems, are obtained by linking multiple network modules in microfluidic flow reactors. The methodology developed here provides a general framework to construct dissipative, tunable and robust (bio)chemical reaction networks.

  18. Stream-groundwater exchange and hydrologic turnover at the network scale

    Science.gov (United States)

    Covino, Tim; McGlynn, Brian; Mallard, John

    2011-12-01

    The exchange of water between streams and groundwater can influence stream water quality, hydrologic mass balances, and attenuate solute export from watersheds. We used conservative tracer injections (chloride, Cl-) across 10 stream reaches to investigate stream water gains and losses from and to groundwater at larger spatial and temporal scales than typically associated with hyporheic exchanges. We found strong relationships between reach discharge, median tracer velocity, and gross hydrologic loss across a range of stream morphologies and sizes in the 11.4 km2 Bull Trout Watershed of central ID. We implemented these empirical relationships in a numerical network model and simulated stream water gains and losses and subsequent fractional hydrologic turnover across the stream network. We found that stream gains and losses from and to groundwater can influence source water contributions and stream water compositions across stream networks. Quantifying proportional influences of source water contributions from runoff generation locations across the network on stream water composition can provide insight into the internal mechanisms that partially control the hydrologic and biogeochemical signatures observed along networks and at watershed outlets.

  19. Global biogeochemical provinces of the mesopelagic zone

    DEFF Research Database (Denmark)

    Reygondeau, Gabriel; Guidi, Lionel; Beaugrand, Gregory

    2018-01-01

    Aim: Following the biogeographical approach implemented by Longhurst for the epipelagic layer, we propose here to identify a biogeochemical 3-D partition for the mesopelagic layer. The resulting partition characterizes the main deep environmental biotopes and their vertical boundaries on a global...... scale, which can be used as a geographical and ecological framework for conservation biology, ecosystem-based management and for the design of oceanographic investigations. Location: The global ocean. Methods: Based on the most comprehensive environmental climatology available to date, which is both...... of the mesopelagic layer. Results: First, we show via numerical interpretation that the vertical division of the pelagic zone varies and, hence, is not constant throughout the global ocean. Indeed, a latitudinal gradient is found between the epipelagic-mesopelagic and mesopelagic-bathypelagic vertical limits. Second...

  20. The reaction index and positivity ratio revisited

    DEFF Research Database (Denmark)

    Andersen, Klaus Ejner; Andersen, Flemming

    2008-01-01

    BACKGROUND AND OBJECTIVES: Assessing the quality of patch test preparations continues to be a challenge. 2 parameters, the reaction index (RI) and positivity ratio (PR), have been proposed as quality indicators by the Information Network of Departments of Dermatology (IVDK). The value of these st......BACKGROUND AND OBJECTIVES: Assessing the quality of patch test preparations continues to be a challenge. 2 parameters, the reaction index (RI) and positivity ratio (PR), have been proposed as quality indicators by the Information Network of Departments of Dermatology (IVDK). The value...

  1. Defining Mediterranean and Black Sea biogeochemical subprovinces and synthetic ocean indicators using mesoscale oceanographic features

    DEFF Research Database (Denmark)

    Nieblas, Anne-Elise; Drushka, Kyla; Reygondeau, Gabriel

    2014-01-01

    variables to define integrative indices to monitor the environmental changes within each resultant subprovince at monthly resolutions. Using both the classical and mesoscale features, we find five biogeochemical subprovinces for the Mediterranean and Black Seas. Interestingly, the use of mesoscale variables......The Mediterranean and Black Seas are semi-enclosed basins characterized by high environmental variability and growing anthropogenic pressure. This has led to an increasing need for a bioregionalization of the oceanic environment at local and regional scales that can be used for managerial...... applications as a geographical reference. We aim to identify biogeochemical subprovinces within this domain, and develop synthetic indices of the key oceanographic dynamics of each subprovince to quantify baselines from which to assess variability and change. To do this, we compile a data set of 101 months...

  2. Biogeochemical research priorities for sustainable biofuel and bioenergy feedstock production in the Americas

    Science.gov (United States)

    Hero T. Gollany; Brian D. Titus; D. Andrew Scott; Heidi Asbjornsen; Sigrid C. Resh; Rodney A. Chimner; Donald J. Kaczmarek; Luiz F.C. Leite; Ana C.C. Ferreira; Kenton A. Rod; Jorge Hilbert; Marcelo V. Galdos; Michelle E. Cisz

    2015-01-01

    Rapid expansion in biomass production for biofuels and bioenergy in the Americas is increasing demand on the ecosystem resources required to sustain soil and site productivity. We review the current state of knowledge and highlight gaps in research on biogeochemical processes and ecosystem sustainability related to biomass production. Biomass production systems...

  3. Effects of Solar UV Radiation and Climate Change on Biogeochemical Cycling: Interactions and Feedbacks

    Science.gov (United States)

    Solar UV radiation, climate and other drivers of global change are undergoing significant changes and models forecast that these changes will continue for the remainder of this century. Here we assess the effects of solar UV radiation on biogeochemical cycles and the interactions...

  4. Investigation of Artemisia tridentata as a biogeochemical uranium indicator

    Energy Technology Data Exchange (ETDEWEB)

    Diebold, F E; McGrath, S [Montana Coll. of Mineral Science and Technology, Butte (USA)

    1985-01-01

    Hydroponic experiments were conducted with seedlings of Artemisia tridentata subsp. tridentata (big sagebrush) to test the effect of the phosphate speciation of uranium in solution on its uptake by big sagebrush. No single complex could be identified as being preferentially taken up by the plant, but the varying aqueous phosphate concentrations did affect uranium uptake by the plants at the higher uranium concentrations in solution. The data also substantiate the tendency for uranium to behave as an essential element in this plant species. The implications for the use of Artemisia tridentata as a biogeochemical uranium indicator are discussed.

  5. The acclimative biogeochemical model of the southern North Sea

    Science.gov (United States)

    Kerimoglu, Onur; Hofmeister, Richard; Maerz, Joeran; Riethmüller, Rolf; Wirtz, Kai W.

    2017-10-01

    Ecosystem models often rely on heuristic descriptions of autotrophic growth that fail to reproduce various stationary and dynamic states of phytoplankton cellular composition observed in laboratory experiments. Here, we present the integration of an advanced phytoplankton growth model within a coupled three-dimensional physical-biogeochemical model and the application of the model system to the southern North Sea (SNS) defined on a relatively high resolution (˜ 1.5-4.5 km) curvilinear grid. The autotrophic growth model, recently introduced by Wirtz and Kerimoglu (2016), is based on a set of novel concepts for the allocation of internal resources and operation of cellular metabolism. The coupled model system consists of the General Estuarine Transport Model (GETM) as the hydrodynamical driver, a lower-trophic-level model and a simple sediment diagenesis model. We force the model system with realistic atmospheric and riverine fluxes, background turbidity caused by suspended particulate matter (SPM) and open ocean boundary conditions. For a simulation for the period 2000-2010, we show that the model system satisfactorily reproduces the physical and biogeochemical states of the system within the German Bight characterized by steep salinity; nutrient and chlorophyll (Chl) gradients, as inferred from comparisons against observation data from long-term monitoring stations; sparse in situ measurements; continuous transects; and satellites. The model also displays skill in capturing the formation of thin chlorophyll layers at the pycnocline, which is frequently observed within the stratified regions during summer. A sensitivity analysis reveals that the vertical distributions of phytoplankton concentrations estimated by the model can be qualitatively sensitive to the description of the light climate and dependence of sinking rates on the internal nutrient reserves. A non-acclimative (fixed-physiology) version of the model predicted entirely different vertical profiles

  6. Global exponential stability and periodicity of reaction-diffusion recurrent neural networks with distributed delays and Dirichlet boundary conditions

    International Nuclear Information System (INIS)

    Lu Junguo; Lu Linji

    2009-01-01

    In this paper, global exponential stability and periodicity of a class of reaction-diffusion recurrent neural networks with distributed delays and Dirichlet boundary conditions are studied by constructing suitable Lyapunov functionals and utilizing some inequality techniques. We first prove global exponential convergence to 0 of the difference between any two solutions of the original neural networks, the existence and uniqueness of equilibrium is the direct results of this procedure. This approach is different from the usually used one where the existence, uniqueness of equilibrium and stability are proved in two separate steps. Secondly, we prove periodicity. Sufficient conditions ensuring the existence, uniqueness, and global exponential stability of the equilibrium and periodic solution are given. These conditions are easy to verify and our results play an important role in the design and application of globally exponentially stable neural circuits and periodic oscillatory neural circuits.

  7. Hierarchical thinking in network biology: the unbiased modularization of biochemical networks.

    Science.gov (United States)

    Papin, Jason A; Reed, Jennifer L; Palsson, Bernhard O

    2004-12-01

    As reconstructed biochemical reaction networks continue to grow in size and scope, there is a growing need to describe the functional modules within them. Such modules facilitate the study of biological processes by deconstructing complex biological networks into conceptually simple entities. The definition of network modules is often based on intuitive reasoning. As an alternative, methods are being developed for defining biochemical network modules in an unbiased fashion. These unbiased network modules are mathematically derived from the structure of the whole network under consideration.

  8. Biogeochemical cycle of boron in a forest ecosystem: the case study of Montiers beech-stand

    International Nuclear Information System (INIS)

    Roux, Philippe

    2016-01-01

    This thesis aims at establishing and understanding the biogeochemical cycle of boron and its isotopes within a forest ecosystem. In that context, many questions remain concerning the dynamics of boron within terrestrial ecosystems: - What are the major sources of boron? - What type of transfer occurs between the compartments of the environment? - What mechanisms are controlling those transfers? In order to establish this biogeochemical cycle, we quantified the different stocks (vegetation, humus and soil) and fluxes (atmospheric dust and dissolved deposition, throughfall, stem-flows, litterfall and drainage) of boron in the study site of Montiers. The use of boron isotopes will give us insight concerning the mechanisms controlling the dynamics of boron. This thesis is divided in 4 main parts: 1. The first part aims at establishing a new method of extraction, purification and measurement of boron and its isotopes within vegetation samples. 2. The second part focuses on the sources and mechanisms controlling boron within atmospheric dust and dissolved deposition on the study site of Montiers. 3. The third part aims at establishing the stocks and fluxes of boron on two distinct soils: a rendisoil (basic pH) and an alocrisoil (acid pH). The goal is to determine the influence of different soil properties on boron dynamics within its biogeochemical cycle. 4. The last part aims at establishing a model of boron and boron isotopes dynamics in the soil plant system. This model is mainly based of the measurement made in 2012. (author) [fr

  9. Connections between physical, optical and biogeochemical processes in the Pacific Ocean

    Science.gov (United States)

    Xiu, Peng; Chai, Fei

    2014-03-01

    A new biogeochemical model has been developed and coupled to a three-dimensional physical model in the Pacific Ocean. With the explicitly represented dissolved organic pools, this new model is able to link key biogeochemical processes with optical processes. Model validation against satellite and in situ data indicates the model is robust in reproducing general biogeochemical and optical features. Colored dissolved organic matter (CDOM) has been suggested to play an important role in regulating underwater light field. With the coupled model, physical and biological regulations of CDOM in the euphotic zone are analyzed. Model results indicate seasonal variability of CDOM is mostly determined by biological processes, while the importance of physical regulation manifests in the annual mean terms. Without CDOM attenuating light, modeled depth-integrated primary production is about 10% higher than the control run when averaged over the entire basin, while this discrepancy is highly variable in space with magnitudes reaching higher than 100% in some locations. With CDOM dynamics integrated in physical-biological interactions, a new mechanism by which physical processes affect biological processes is suggested, namely, physical transport of CDOM changes water optical properties, which can further modify underwater light field and subsequently affect the distribution of phytoplankton chlorophyll. This mechanism tends to occur in the entire Pacific basin but with strong spatial variability, implying the importance of including optical processes in the coupled physical-biogeochemical model. If ammonium uptake is sufficient to permit utilization of DOM, that is, UB∗⩾-U{U}/{U}-{(1-r_b)}/{RB}, then bacteria uptake of DOM has the form of FB=(1-r_b){U}/{RB}, bacteria respiration, SB=r_b×U, remineralization by bacteria, EB=UC{UN}/{UC}-{(1-r_b)}/{RB}. If EB > 0, then UB = 0; otherwise, UB = -EB. If there is insufficient ammonium, that is, UB∗CO2 is calculated using the

  10. Modelling benthic biophysical drivers of ecosystem structure and biogeochemical response

    Science.gov (United States)

    Stephens, Nicholas; Bruggeman, Jorn; Lessin, Gennadi; Allen, Icarus

    2016-04-01

    The fate of carbon deposited at the sea floor is ultimately decided by biophysical drivers that control the efficiency of remineralisation and timescale of carbon burial in sediments. Specifically, these drivers include bioturbation through ingestion and movement, burrow-flushing and sediment reworking, which enhance vertical particulate transport and solute diffusion. Unfortunately, these processes are rarely satisfactorily resolved in models. To address this, a benthic model that explicitly describes the vertical position of biology (e.g., habitats) and biogeochemical processes is presented that includes biological functionality and biogeochemical response capturing changes in ecosystem structure, benthic-pelagic fluxes and biodiversity on inter-annual timescales. This is demonstrated by the model's ability to reproduce temporal variability in benthic infauna, vertical pore water nutrients and pelagic-benthic solute fluxes compared to in-situ data. A key advance is the replacement of bulk parameterisation of bioturbation by explicit description of the bio-physical processes responsible. This permits direct comparison with observations and determination of key parameters in experiments. Crucially, the model resolves the two-way interaction between sediment biogeochemistry and ecology, allowing exploration of the benthic response to changing environmental conditions, the importance of infaunal functional traits in shaping benthic ecological structure and the feedback the resulting bio-physical processes exert on pore water nutrient profiles. The model is actively being used to understand shelf sea carbon cycling, the response of the benthos to climatic change, food provision and other societal benefits.

  11. Thousands of microbial genomes shed light on interconnected biogeochemical processes in an aquifer system

    Science.gov (United States)

    Anantharaman, Karthik; Brown, Christopher T.; Hug, Laura A.; Sharon, Itai; Castelle, Cindy J.; Probst, Alexander J.; Thomas, Brian C.; Singh, Andrea; Wilkins, Michael J.; Karaoz, Ulas; Brodie, Eoin L.; Williams, Kenneth H.; Hubbard, Susan S.; Banfield, Jillian F.

    2016-01-01

    The subterranean world hosts up to one-fifth of all biomass, including microbial communities that drive transformations central to Earth's biogeochemical cycles. However, little is known about how complex microbial communities in such environments are structured, and how inter-organism interactions shape ecosystem function. Here we apply terabase-scale cultivation-independent metagenomics to aquifer sediments and groundwater, and reconstruct 2,540 draft-quality, near-complete and complete strain-resolved genomes that represent the majority of known bacterial phyla as well as 47 newly discovered phylum-level lineages. Metabolic analyses spanning this vast phylogenetic diversity and representing up to 36% of organisms detected in the system are used to document the distribution of pathways in coexisting organisms. Consistent with prior findings indicating metabolic handoffs in simple consortia, we find that few organisms within the community can conduct multiple sequential redox transformations. As environmental conditions change, different assemblages of organisms are selected for, altering linkages among the major biogeochemical cycles. PMID:27774985

  12. Investigation of In-situ Biogeochemical Reduction of Chlorinated Solvents in Groundwater by Reduced Iron Minerals

    Science.gov (United States)

    Biogeochemical transformation is a process in which chlorinated solvents are degraded abiotically by reactive minerals formed by, at least in part or indirectly from, anaerobic biological processes. Five mulch biowall and/or vegetable oil-based bioremediation applications for tr...

  13. Unravelling the Maillard reaction network by multiresponse kinetic modelling

    NARCIS (Netherlands)

    Martins, S.I.F.S.

    2003-01-01

    The Maillard reaction is an important reaction in food industry. It is responsible for the formation of colour and aroma, as well as toxic compounds as the recent discovered acrylamide. The knowledge of kinetic parameters, such as rate constants and activation energy, is necessary to predict its

  14. Long-term ERT monitoring of biogeochemical changes of an aged hydrocarbon contamination.

    Science.gov (United States)

    Caterina, David; Flores Orozco, Adrian; Nguyen, Frédéric

    2017-06-01

    Adequate management of contaminated sites requires information with improved spatio-temporal resolution, in particular to assess bio-geochemical processes, such as the transformation and degradation of contaminants, precipitation of minerals or changes in groundwater geochemistry occurring during and after remediation procedures. Electrical Resistivity Tomography (ERT), a geophysical method sensitive to pore-fluid and pore-geometry properties, permits to gain quasi-continuous information about subsurface properties in real-time and has been consequently widely used for the characterization of hydrocarbon-impacted sediments. However, its application for the long-term monitoring of processes accompanying natural or engineered bioremediation is still difficult due to the poor understanding of the role that biogeochemical processes play in the electrical signatures. For in-situ studies, the task is further complicated by the variable signal-to-noise ratio and the variations of environmental parameters leading to resolution changes in the electrical images. In this work, we present ERT imaging results for data collected over a period of two years on a site affected by a diesel fuel contamination and undergoing bioremediation. We report low electrical resistivity anomalies in areas associated to the highest contaminant concentrations likely due transformations of the contaminant due to microbial activity and accompanying release of metabolic products. We also report large seasonal variations of the bulk electrical resistivity in the contaminated areas in correlation with temperature and groundwater level fluctuations. However, the amplitude of bulk electrical resistivity variations largely exceeds the amplitude expected given existing petrophysical models. Our results suggest that the variations in electrical properties are mainly controlled by microbial activity which in turn depends on soil temperature and hydrogeological conditions. Therefore, ERT can be suggested as

  15. Insight from Genomics on Biogeochemical Cycles in a Shallow-Sea Hydrothermal System

    Science.gov (United States)

    Lu, G. S.; Amend, J.

    2015-12-01

    Shallow-sea hydrothermal ecosystems are dynamic, high-energy systems influenced by sunlight and geothermal activity. They provide accessible opportunities for investigating thermophilic microbial biogeochemical cycles. In this study, we report biogeochemical data from a shallow-sea hydrothermal system offshore Paleochori Bay, Milos, Greece, which is characterized by a central vent covered by white microbial mats with hydrothermally influenced sediments extending into nearby sea grass area. Geochemical analysis and deep sequencing provide high-resolution information on the geochemical patterns, microbial diversity and metabolic potential in a two-meter transect. The venting fluid is elevated in temperature (~70oC), low in pH (~4), and enriched in reduced species. The geochemical pattern shows that the profile is affected by not only seawater dilution but also microbial regulation. The microbial community in the deepest section of vent core (10-12 cm) is largely dominated by thermophilic archaea, including a methanogen and a recently described Crenarcheon. Mid-core (6-8 cm), the microbial community in the venting area switches to the hydrogen utilizer Aquificae. Near the sediment-water interface, anaerobic Firmicutes and Actinobacteria dominate, both of which are commonly associated with subsurface and hydrothermal sites. All other samples are dominated by diverse Proteobacteria. The sulfate profile is strongly correlated with the population size of delta- and episilon-proteobactia. The dramatic decrease in concentrations of As and Mn in pore fluids as a function of distance from the vent suggests that in addition to seawater dilution, microorganisms are likely transforming these and other ions through a combination of detoxification and catabolism. In addition, high concentrations of dissolved Fe are only measurable in the shallow sea grass area, suggesting that iron-transforming microorganisms are controlling Fe mobility, and promoting biomineralization. Taken

  16. Hydrogeological and biogeochemical constrains of arsenic mobilization in shallow aquifers from the Hetao basin, Inner Mongolia

    International Nuclear Information System (INIS)

    Guo Huaming; Zhang Bo; Li Yuan; Berner, Zsolt; Tang Xiaohui; Norra, Stefan; Stueben, Doris

    2011-01-01

    Little is known about the importance of drainage/irrigation channels and biogeochemical processes in arsenic distribution of shallow groundwaters from the Hetao basin. This investigation shows that although As concentrations are primarily dependent on reducing conditions, evaporation increases As concentration in the centre of palaeo-lake sedimentation. Near drainage channels, groundwater As concentrations are the lowest in suboxic-weakly reducing conditions. Results demonstrate that both drainage and irrigation channels produce oxygen-rich water that recharges shallow groundwaters and therefore immobilize As. Groundwater As concentration increases with a progressive decrease in redox potential along the flow path in an alluvial fan. A negative correlation between SO 4 2- concentrations and δ 34 S values indicates that bacterial reduction of SO 4 2- occurs in reducing aquifers. Due to high concentrations of Fe (>0.5 mg L -1 ), reductive dissolution of Fe oxides is believed to cause As release from aquifer sediments. Target aquifers for safe drinking water resources are available in alluvial fans and near irrigation channels. - Research highlights: → Low As groundwaters occur in alluvial fans. → We find low As groundwaters near irrigation and drainage channels. → Both hydrogeologic conditions and biogeochemical processes control As distribution. - Both hydrogeologic conditions and biogeochemical processes control As distribution of shallow groundwaters, which results in the occurrence of low As groundwater in alluvial fans and near irrigation channels and drainage channels.

  17. Drought Conditions Maximize the Impact of High-Frequency Flow Variations on Thermal Regimes and Biogeochemical Function in the Hyporheic Zone.

    Energy Technology Data Exchange (ETDEWEB)

    None, None

    2017-03-01

    Anthropogenic activities, such as dam operations, often induce larger and more frequent stage fluctuations than those occurring in natural rivers. However, the long-term impact of such flow variations on thermal and biogeochemical dynamics of the associated hyporheic zone (HZ) is poorly understood. A heterogeneous, two-dimensional thermo-hydro-biogeochemical model revealed an important interaction between high-frequency flow variations and watershed-scale hydrology. High-frequency stage fluctuations had their strongest thermal and biogeochemical impacts when the mean river stage was low during fall and winter. An abnormally thin snowpack in 2015, however, created a low river stage during summer and early fall, whereby high frequency stage fluctuations caused the HZ to be warmer than usual. This study provided the scientific basis to assess the potential ecological consequences of the high-frequency flow variations in a regulated river, as well as guidance on how to maximize the potential benefits—or minimize the drawbacks—of river regulation to river ecosystems.

  18. Environmental versatility promotes modularity in genome-scale metabolic networks.

    Science.gov (United States)

    Samal, Areejit; Wagner, Andreas; Martin, Olivier C

    2011-08-24

    The ubiquity of modules in biological networks may result from an evolutionary benefit of a modular organization. For instance, modularity may increase the rate of adaptive evolution, because modules can be easily combined into new arrangements that may benefit their carrier. Conversely, modularity may emerge as a by-product of some trait. We here ask whether this last scenario may play a role in genome-scale metabolic networks that need to sustain life in one or more chemical environments. For such networks, we define a network module as a maximal set of reactions that are fully coupled, i.e., whose fluxes can only vary in fixed proportions. This definition overcomes limitations of purely graph based analyses of metabolism by exploiting the functional links between reactions. We call a metabolic network viable in a given chemical environment if it can synthesize all of an organism's biomass compounds from nutrients in this environment. An organism's metabolism is highly versatile if it can sustain life in many different chemical environments. We here ask whether versatility affects the modularity of metabolic networks. Using recently developed techniques to randomly sample large numbers of viable metabolic networks from a vast space of metabolic networks, we use flux balance analysis to study in silico metabolic networks that differ in their versatility. We find that highly versatile networks are also highly modular. They contain more modules and more reactions that are organized into modules. Most or all reactions in a module are associated with the same biochemical pathways. Modules that arise in highly versatile networks generally involve reactions that process nutrients or closely related chemicals. We also observe that the metabolism of E. coli is significantly more modular than even our most versatile networks. Our work shows that modularity in metabolic networks can be a by-product of functional constraints, e.g., the need to sustain life in multiple

  19. Environmental versatility promotes modularity in genome-scale metabolic networks

    Directory of Open Access Journals (Sweden)

    Wagner Andreas

    2011-08-01

    Full Text Available Abstract Background The ubiquity of modules in biological networks may result from an evolutionary benefit of a modular organization. For instance, modularity may increase the rate of adaptive evolution, because modules can be easily combined into new arrangements that may benefit their carrier. Conversely, modularity may emerge as a by-product of some trait. We here ask whether this last scenario may play a role in genome-scale metabolic networks that need to sustain life in one or more chemical environments. For such networks, we define a network module as a maximal set of reactions that are fully coupled, i.e., whose fluxes can only vary in fixed proportions. This definition overcomes limitations of purely graph based analyses of metabolism by exploiting the functional links between reactions. We call a metabolic network viable in a given chemical environment if it can synthesize all of an organism's biomass compounds from nutrients in this environment. An organism's metabolism is highly versatile if it can sustain life in many different chemical environments. We here ask whether versatility affects the modularity of metabolic networks. Results Using recently developed techniques to randomly sample large numbers of viable metabolic networks from a vast space of metabolic networks, we use flux balance analysis to study in silico metabolic networks that differ in their versatility. We find that highly versatile networks are also highly modular. They contain more modules and more reactions that are organized into modules. Most or all reactions in a module are associated with the same biochemical pathways. Modules that arise in highly versatile networks generally involve reactions that process nutrients or closely related chemicals. We also observe that the metabolism of E. coli is significantly more modular than even our most versatile networks. Conclusions Our work shows that modularity in metabolic networks can be a by-product of functional

  20. Reactive transport modelling of biogeochemical processes and carbon isotope geochemistry inside a landfill leachate plume.

    NARCIS (Netherlands)

    van Breukelen, B.M.; Griffioen, J.; Roling, W.F.M.; van Verseveld, H.W.

    2004-01-01

    The biogeochemical processes governing leachate attenuation inside a landfill leachate plume (Banisveld, the Netherlands) were revealed and quantified using the 1D reactive transport model PHREEQC-2. Biodegradation of dissolved organic carbon (DOC) was simulated assuming first-order oxidation of two

  1. Participation of the Halogens in Photochemical Reactions in Natural and Treated Waters

    Directory of Open Access Journals (Sweden)

    Yi Yang

    2017-10-01

    Full Text Available Halide ions are ubiquitous in natural waters and wastewaters. Halogens play an important and complex role in environmental photochemical processes and in reactions taking place during photochemical water treatment. While inert to solar wavelengths, halides can be converted into radical and non-radical reactive halogen species (RHS by sensitized photolysis and by reactions with secondary reactive oxygen species (ROS produced through sunlight-initiated reactions in water and atmospheric aerosols, such as hydroxyl radical, ozone, and nitrate radical. In photochemical advanced oxidation processes for water treatment, RHS can be generated by UV photolysis and by reactions of halides with hydroxyl radicals, sulfate radicals, ozone, and other ROS. RHS are reactive toward organic compounds, and some reactions lead to incorporation of halogen into byproducts. Recent studies indicate that halides, or the RHS derived from them, affect the concentrations of photogenerated reactive oxygen species (ROS and other reactive species; influence the photobleaching of dissolved natural organic matter (DOM; alter the rates and products of pollutant transformations; lead to covalent incorporation of halogen into small natural molecules, DOM, and pollutants; and give rise to certain halogen oxides of concern as water contaminants. The complex and colorful chemistry of halogen in waters will be summarized in detail and the implications of this chemistry for global biogeochemical cycling of halogen, contaminant fate in natural waters, and water purification technologies will be discussed.

  2. GKIN: a tool for drawing genetic networks

    Directory of Open Access Journals (Sweden)

    Jonathan Arnold

    2012-03-01

    Full Text Available We present GKIN, a simulator and a comprehensive graphical interface where one can draw the model specification of reactions between hypothesized molecular participants in a gene regulatory and biochemical reaction network (or genetic network for short. The solver is written in C++ in a nearly platform independentmanner to simulate large ensembles of models, which can run on PCs, Macintoshes, and UNIX machines, and its graphical user interface is written in Java which can run as a standalone or WebStart application. The drawing capability for rendering a network significantly enhances the ease of use of other reaction network simulators, such as KINSOLVER (Aleman-Meza et al., 2009 and enforces a correct semantic specification of the network. In a usability study with novice users, drawing the network with GKIN was preferred and faster in comparison with entry with a dialog-box guided interface in COPASI (Hoops, et al., 2006 with no difference in error rates between GKIN and COPASI in specifying the network. GKIN is freely available at http://faculty.cs.wit.edu/~ldeligia/PROJECTS/GKIN/.

  3. Reaction kinetics in open reactors and serial transfers between closed reactors

    Science.gov (United States)

    Blokhuis, Alex; Lacoste, David; Gaspard, Pierre

    2018-04-01

    Kinetic theory and thermodynamics of reaction networks are extended to the out-of-equilibrium dynamics of continuous-flow stirred tank reactors (CSTR) and serial transfers. On the basis of their stoichiometry matrix, the conservation laws and the cycles of the network are determined for both dynamics. It is shown that the CSTR and serial transfer dynamics are equivalent in the limit where the time interval between the transfers tends to zero proportionally to the ratio of the fractions of fresh to transferred solutions. These results are illustrated with a finite cross-catalytic reaction network and an infinite reaction network describing mass exchange between polymers. Serial transfer dynamics is typically used in molecular evolution experiments in the context of research on the origins of life. The present study is shedding a new light on the role played by serial transfer parameters in these experiments.

  4. Proton cycling, buffering, and reaction stoichiometry in natural waters

    NARCIS (Netherlands)

    Hofmann, A.F.; Middelburg, J.J.; Soetaert, K.; Wolf-Gladrow, D.A.; Meysman, F.J.R.

    2010-01-01

    Ongoing acidification of the global ocean necessitates a solid understanding of how biogeochemical processes are driving proton cycling and observed pH changes in natural waters. The standard way of calculating the pH evolution of an aquatic system is to specify first how biogeochemical processes

  5. Terrestrial biogeochemical feedbacks in the climate system: from past to future

    Energy Technology Data Exchange (ETDEWEB)

    Arneth, A.; Harrison, S. P.; Zaehle, S.; Tsigaridis, K; Menon, S; Bartlein, P.J.; Feichter, J; Korhola, A; Kulmala, M; O' Donnell, D; Schurgers, G; Sorvari, S; Vesala, T

    2010-01-05

    The terrestrial biosphere plays a major role in the regulation of atmospheric composition, and hence climate, through multiple interlinked biogeochemical cycles (BGC). Ice-core and other palaeoenvironmental records show a fast response of vegetation cover and exchanges with the atmosphere to past climate change, although the phasing of these responses reflects spatial patterning and complex interactions between individual biospheric feedbacks. Modern observations show a similar responsiveness of terrestrial biogeochemical cycles to anthropogenically-forced climate changes and air pollution, with equally complex feedbacks. For future conditions, although carbon cycle-climate interactions have been a major focus, other BGC feedbacks could be as important in modulating climate changes. The additional radiative forcing from terrestrial BGC feedbacks other than those conventionally attributed to the carbon cycle is in the range of 0.6 to 1.6 Wm{sup -2}; all taken together we estimate a possible maximum of around 3 Wm{sup -2} towards the end of the 21st century. There are large uncertainties associated with these estimates but, given that the majority of BGC feedbacks result in a positive forcing because of the fundamental link between metabolic stimulation and increasing temperature, improved quantification of these feedbacks and their incorporation in earth system models is necessary in order to develop coherent plans to manage ecosystems for climate mitigation.

  6. Natural and drought scenarios in an east central Amazon forest: Fidelity of the Community Land Model 3.5 with three biogeochemical models

    Science.gov (United States)

    Sakaguchi, Koichi; Zeng, Xubin; Christoffersen, Bradley J.; Restrepo-Coupe, Natalia; Saleska, Scott R.; Brando, Paulo M.

    2011-03-01

    Recent development of general circulation models involves biogeochemical cycles: flows of carbon and other chemical species that circulate through the Earth system. Such models are valuable tools for future projections of climate, but still bear large uncertainties in the model simulations. One of the regions with especially high uncertainty is the Amazon forest where large-scale dieback associated with the changing climate is predicted by several models. In order to better understand the capability and weakness of global-scale land-biogeochemical models in simulating a tropical ecosystem under the present day as well as significantly drier climates, we analyzed the off-line simulations for an east central Amazon forest by the Community Land Model version 3.5 of the National Center for Atmospheric Research and its three independent biogeochemical submodels (CASA', CN, and DGVM). Intense field measurements carried out under Large Scale Biosphere-Atmosphere Experiment in Amazonia, including forest response to drought from a throughfall exclusion experiment, are utilized to evaluate the whole spectrum of biogeophysical and biogeochemical aspects of the models. Our analysis shows reasonable correspondence in momentum and energy turbulent fluxes, but it highlights three processes that are not in agreement with observations: (1) inconsistent seasonality in carbon fluxes, (2) biased biomass size and allocation, and (3) overestimation of vegetation stress to short-term drought but underestimation of biomass loss from long-term drought. Without resolving these issues the modeled feedbacks from the biosphere in future climate projections would be questionable. We suggest possible directions for model improvements and also emphasize the necessity of more studies using a variety of in situ data for both driving and evaluating land-biogeochemical models.

  7. Biogeochemical features technogenic pollution of soils under the influence chemical industry

    Directory of Open Access Journals (Sweden)

    Kuraeva I.V.

    2015-09-01

    Full Text Available The physico-chemical properties of soil (pH, organic matter content, cation exchange capacity. The regularities of the distribution of total and mobile forms of heavy metals in soil sediments in the territory of Shostka Sumy region under the influence of the chemical industry and in the background areas. Biogeochemical indicators obtained content of microscopic fungi and their species, the most characteristic of the study of soils, which can be used as an additional criterion for ecological and geochemical studies.

  8. Where and why hyporheic exchange is important: Inferences from a parsimonious, physically-based river network model

    Science.gov (United States)

    Gomez-Velez, J. D.; Harvey, J. W.

    2014-12-01

    Hyporheic exchange has been hypothesized to have basin-scale consequences; however, predictions throughout river networks are limited by available geomorphic and hydrogeologic data as well as models that can analyze and aggregate hyporheic exchange flows across large spatial scales. We developed a parsimonious but physically-based model of hyporheic flow for application in large river basins: Networks with EXchange and Subsurface Storage (NEXSS). At the core of NEXSS is a characterization of the channel geometry, geomorphic features, and related hydraulic drivers based on scaling equations from the literature and readily accessible information such as river discharge, bankfull width, median grain size, sinuosity, channel slope, and regional groundwater gradients. Multi-scale hyporheic flow is computed based on combining simple but powerful analytical and numerical expressions that have been previously published. We applied NEXSS across a broad range of geomorphic diversity in river reaches and synthetic river networks. NEXSS demonstrates that vertical exchange beneath submerged bedforms dominates hyporheic fluxes and turnover rates along the river corridor. Moreover, the hyporheic zone's potential for biogeochemical transformations is comparable across stream orders, but the abundance of lower-order channels results in a considerably higher cumulative effect for low-order streams. Thus, vertical exchange beneath submerged bedforms has more potential for biogeochemical transformations than lateral exchange beneath banks, although lateral exchange through meanders may be important in large rivers. These results have implications for predicting outcomes of river and basin management practices.

  9. MICROSCALE METABOLIC, REDOX AND ABIOTIC REACTIONS IN HANFORD 300 AREA SUBSURFACE SEDIMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Beyenal, Haluk [WSU; McLEan, Jeff [JCVI; Majors, Paul [PNNL; Fredrickson, Jim [PNNL

    2013-11-14

    The Hanford 300 Area is a unique site due to periodic hydrologic influence of river water resulting in changes in groundwater elevation and flow direction. This area is also highly subject to uranium remobilization, the source of which is currently believed to be the region at the base of the vadose zone that is subject to period saturation due to the changes in the water levels in the Columbia River. We found that microbial processes and redox and abiotic reactions which operate at the microscale were critical to understanding factors controlling the macroscopic fate and transport of contaminants in the subsurface. The combined laboratory and field research showed how microscale conditions control uranium mobility and how biotic, abiotic and redox reactions relate to each other. Our findings extended the current knowledge to examine U(VI) reduction and immobilization using natural 300 Area communities as well as selected model organisms on redox-sensitive and redox-insensitive minerals. Using innovative techniques developed specifically to probe biogeochemical processes at the microscale, our research expanded our current understanding of the roles played by mineral surfaces, bacterial competition, and local biotic, abiotic and redox reaction rates on the reduction and immobilization of uranium.

  10. MONITORING POTENTIAL DRUG INTERACTIONS AND REACTIONS VIA NETWORK ANALYSIS OF INSTAGRAM USER TIMELINES.

    Science.gov (United States)

    Correia, Rion Brattig; Li, Lang; Rocha, Luis M

    2016-01-01

    Much recent research aims to identify evidence for Drug-Drug Interactions (DDI) and Adverse Drug reactions (ADR) from the biomedical scientific literature. In addition to this "Bibliome", the universe of social media provides a very promising source of large-scale data that can help identify DDI and ADR in ways that have not been hitherto possible. Given the large number of users, analysis of social media data may be useful to identify under-reported, population-level pathology associated with DDI, thus further contributing to improvements in population health. Moreover, tapping into this data allows us to infer drug interactions with natural products-including cannabis-which constitute an array of DDI very poorly explored by biomedical research thus far. Our goal is to determine the potential of Instagram for public health monitoring and surveillance for DDI, ADR, and behavioral pathology at large. Most social media analysis focuses on Twitter and Facebook, but Instagram is an increasingly important platform, especially among teens, with unrestricted access of public posts, high availability of posts with geolocation coordinates, and images to supplement textual analysis. Using drug, symptom, and natural product dictionaries for identification of the various types of DDI and ADR evidence, we have collected close to 7000 user timelines spanning from October 2010 to June 2015.We report on 1) the development of a monitoring tool to easily observe user-level timelines associated with drug and symptom terms of interest, and 2) population-level behavior via the analysis of co-occurrence networks computed from user timelines at three different scales: monthly, weekly, and daily occurrences. Analysis of these networks further reveals 3) drug and symptom direct and indirect associations with greater support in user timelines, as well as 4) clusters of symptoms and drugs revealed by the collective behavior of the observed population. This demonstrates that Instagram

  11. Temporal dynamics of biogeochemical processes at the Norman Landfill site

    Science.gov (United States)

    Arora, Bhavna; Mohanty, Binayak P.; McGuire, Jennifer T.; Cozzarelli, Isabelle M.

    2013-01-01

    The temporal variability observed in redox sensitive species in groundwater can be attributed to coupled hydrological, geochemical, and microbial processes. These controlling processes are typically nonstationary, and distributed across various time scales. Therefore, the purpose of this study is to investigate biogeochemical data sets from a municipal landfill site to identify the dominant modes of variation and determine the physical controls that become significant at different time scales. Data on hydraulic head, specific conductance, δ2H, chloride, sulfate, nitrate, and nonvolatile dissolved organic carbon were collected between 1998 and 2000 at three wells at the Norman Landfill site in Norman, OK. Wavelet analysis on this geochemical data set indicates that variations in concentrations of reactive and conservative solutes are strongly coupled to hydrologic variability (water table elevation and precipitation) at 8 month scales, and to individual eco-hydrogeologic framework (such as seasonality of vegetation, surface-groundwater dynamics) at 16 month scales. Apart from hydrologic variations, temporal variability in sulfate concentrations can be associated with different sources (FeS cycling, recharge events) and sinks (uptake by vegetation) depending on the well location and proximity to the leachate plume. Results suggest that nitrate concentrations show multiscale behavior across temporal scales for different well locations, and dominant variability in dissolved organic carbon for a closed municipal landfill can be larger than 2 years due to its decomposition and changing content. A conceptual framework that explains the variability in chemical concentrations at different time scales as a function of hydrologic processes, site-specific interactions, and/or coupled biogeochemical effects is also presented.

  12. Charged particle induced thermonuclear reaction rates: a compilation for astrophysics

    International Nuclear Information System (INIS)

    Grama, C.

    1999-01-01

    We report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal reason for setting up the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged-particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The main goal of NACRE network was the transparency in the procedure of calculating the rates. More specifically this compilation aims at: 1. updating the experimental and theoretical data; 2. distinctly identifying the sources of the data used in rate calculation; 3. evaluating the uncertainties and errors; 4. providing numerically integrated reaction rates; 5. providing reverse reaction rates and analytical approximations of the adopted rates. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. The compilation is concerned with the reaction rates that are large enough for the target lifetimes shorter than the age of the Universe, taken equal to 15 x 10 9 y. The reaction rates are provided for temperatures lower than T = 10 10 K. In parallel with the rate compilation a cross section data base has been created and located at the site http://pntpm.ulb.ac.be/nacre..htm. (authors)

  13. BALTEX—an interdisciplinary research network for the Baltic Sea region

    International Nuclear Information System (INIS)

    Reckermann, Marcus; Langner, Joakim; Arheimer, Berit; Markus Meier, H E; Omstedt, Anders; Von Storch, Hans; Hünicke, Birgit; Keevallik, Sirje; Schneider, Bernd

    2011-01-01

    BALTEX is an environmental research network dealing with the Earth system of the entire Baltic Sea drainage basin. Important elements include the water and energy cycle, climate variability and change, water management and extreme events, and related impacts on biogeochemical cycles. BALTEX was founded in 1993 as a GEWEX continental-scale experiment and is currently in its second 10 yr phase. Phase I (1993–2002) was primarily dedicated to hydrological, meteorological and oceanographic processes in the Baltic Sea drainage basin, hence mostly dealt with the physical aspects of the system. Scientific focus was on the hydrological cycle and the exchange of energy between the atmosphere, the Baltic Sea and the surface of its catchment. The BALTEX study area was hydrologically defined as the Baltic Sea drainage basin. The second 10 yr phase of BALTEX (Phase II: 2003–12) has strengthened regional climate research, water management issues, biogeochemical cycles and overarching efforts to reach out to stakeholders and decision makers, as well as to foster communication and education. Achievements of BALTEX Phase II have been the establishment of an assessment report of regional climate change and its impacts on the Baltic Sea basin (from hydrological to biological and socio-economic), the further development of regional physical climate models and the integration of biogeochemical and ecosystem models. BALTEX features a strong infrastructure, with an international secretariat and a publication series, and organizes various workshops and conferences. This article gives an overview of the BALTEX programme, with an emphasis on Phase II, with some examples from BALTEX-related research.

  14. Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors.

    Science.gov (United States)

    Duardo-Sánchez, Aliuska; Munteanu, Cristian R; Riera-Fernández, Pablo; López-Díaz, Antonio; Pazos, Alejandro; González-Díaz, Humberto

    2014-01-27

    The use of numerical parameters in Complex Network analysis is expanding to new fields of application. At a molecular level, we can use them to describe the molecular structure of chemical entities, protein interactions, or metabolic networks. However, the applications are not restricted to the world of molecules and can be extended to the study of macroscopic nonliving systems, organisms, or even legal or social networks. On the other hand, the development of the field of Artificial Intelligence has led to the formulation of computational algorithms whose design is based on the structure and functioning of networks of biological neurons. These algorithms, called Artificial Neural Networks (ANNs), can be useful for the study of complex networks, since the numerical parameters that encode information of the network (for example centralities/node descriptors) can be used as inputs for the ANNs. The Wiener index (W) is a graph invariant widely used in chemoinformatics to quantify the molecular structure of drugs and to study complex networks. In this work, we explore for the first time the possibility of using Markov chains to calculate analogues of node distance numbers/W to describe complex networks from the point of view of their nodes. These parameters are called Markov-Wiener node descriptors of order k(th) (W(k)). Please, note that these descriptors are not related to Markov-Wiener stochastic processes. Here, we calculated the W(k)(i) values for a very high number of nodes (>100,000) in more than 100 different complex networks using the software MI-NODES. These networks were grouped according to the field of application. Molecular networks include the Metabolic Reaction Networks (MRNs) of 40 different organisms. In addition, we analyzed other biological and legal and social networks. These include the Interaction Web Database Biological Networks (IWDBNs), with 75 food webs or ecological systems and the Spanish Financial Law Network (SFLN). The calculated W

  15. Ecogenomics and potential biogeochemical impacts of globally abundant ocean viruses.

    Science.gov (United States)

    Roux, Simon; Brum, Jennifer R; Dutilh, Bas E; Sunagawa, Shinichi; Duhaime, Melissa B; Loy, Alexander; Poulos, Bonnie T; Solonenko, Natalie; Lara, Elena; Poulain, Julie; Pesant, Stéphane; Kandels-Lewis, Stefanie; Dimier, Céline; Picheral, Marc; Searson, Sarah; Cruaud, Corinne; Alberti, Adriana; Duarte, Carlos M; Gasol, Josep M; Vaqué, Dolors; Bork, Peer; Acinas, Silvia G; Wincker, Patrick; Sullivan, Matthew B

    2016-09-29

    Ocean microbes drive biogeochemical cycling on a global scale. However, this cycling is constrained by viruses that affect community composition, metabolic activity, and evolutionary trajectories. Owing to challenges with the sampling and cultivation of viruses, genome-level viral diversity remains poorly described and grossly understudied, with less than 1% of observed surface-ocean viruses known. Here we assemble complete genomes and large genomic fragments from both surface- and deep-ocean viruses sampled during the Tara Oceans and Malaspina research expeditions, and analyse the resulting 'global ocean virome' dataset to present a global map of abundant, double-stranded DNA viruses complete with genomic and ecological contexts. A total of 15,222 epipelagic and mesopelagic viral populations were identified, comprising 867 viral clusters (defined as approximately genus-level groups). This roughly triples the number of known ocean viral populations and doubles the number of candidate bacterial and archaeal virus genera, providing a near-complete sampling of epipelagic communities at both the population and viral-cluster level. We found that 38 of the 867 viral clusters were locally or globally abundant, together accounting for nearly half of the viral populations in any global ocean virome sample. While two-thirds of these clusters represent newly described viruses lacking any cultivated representative, most could be computationally linked to dominant, ecologically relevant microbial hosts. Moreover, we identified 243 viral-encoded auxiliary metabolic genes, of which only 95 were previously known. Deeper analyses of four of these auxiliary metabolic genes (dsrC, soxYZ, P-II (also known as glnB) and amoC) revealed that abundant viruses may directly manipulate sulfur and nitrogen cycling throughout the epipelagic ocean. This viral catalog and functional analyses provide a necessary foundation for the meaningful integration of viruses into ecosystem models where they

  16. In Situ Biogeochemical Treatment Demonstration: Lessons Learned from ESTCP Project ER 201124

    Science.gov (United States)

    2015-12-09

    native soil from the site amended with iron oxides at 3% concentration, electron donors, and sulfate (1,000 mg/L) to simulate an injection strategy...for biogeochemical transformation. Reactor # 2 (Abiotic Mulch) contained sand, mulch, vegetable oil (1%), iron oxides (3%), and sulfate (to simulate ...vegetable oil fermentation to volatile fatty acids (VFA) also likely reduced the pH and this change could have reduced the FeS reactivity. 2.3.5

  17. Toward the automated generation of genome-scale metabolic networks in the SEED.

    Science.gov (United States)

    DeJongh, Matthew; Formsma, Kevin; Boillot, Paul; Gould, John; Rycenga, Matthew; Best, Aaron

    2007-04-26

    Current methods for the automated generation of genome-scale metabolic networks focus on genome annotation and preliminary biochemical reaction network assembly, but do not adequately address the process of identifying and filling gaps in the reaction network, and verifying that the network is suitable for systems level analysis. Thus, current methods are only sufficient for generating draft-quality networks, and refinement of the reaction network is still largely a manual, labor-intensive process. We have developed a method for generating genome-scale metabolic networks that produces substantially complete reaction networks, suitable for systems level analysis. Our method partitions the reaction space of central and intermediary metabolism into discrete, interconnected components that can be assembled and verified in isolation from each other, and then integrated and verified at the level of their interconnectivity. We have developed a database of components that are common across organisms, and have created tools for automatically assembling appropriate components for a particular organism based on the metabolic pathways encoded in the organism's genome. This focuses manual efforts on that portion of an organism's metabolism that is not yet represented in the database. We have demonstrated the efficacy of our method by reverse-engineering and automatically regenerating the reaction network from a published genome-scale metabolic model for Staphylococcus aureus. Additionally, we have verified that our method capitalizes on the database of common reaction network components created for S. aureus, by using these components to generate substantially complete reconstructions of the reaction networks from three other published metabolic models (Escherichia coli, Helicobacter pylori, and Lactococcus lactis). We have implemented our tools and database within the SEED, an open-source software environment for comparative genome annotation and analysis. Our method sets the

  18. Toward the automated generation of genome-scale metabolic networks in the SEED

    Directory of Open Access Journals (Sweden)

    Gould John

    2007-04-01

    Full Text Available Abstract Background Current methods for the automated generation of genome-scale metabolic networks focus on genome annotation and preliminary biochemical reaction network assembly, but do not adequately address the process of identifying and filling gaps in the reaction network, and verifying that the network is suitable for systems level analysis. Thus, current methods are only sufficient for generating draft-quality networks, and refinement of the reaction network is still largely a manual, labor-intensive process. Results We have developed a method for generating genome-scale metabolic networks that produces substantially complete reaction networks, suitable for systems level analysis. Our method partitions the reaction space of central and intermediary metabolism into discrete, interconnected components that can be assembled and verified in isolation from each other, and then integrated and verified at the level of their interconnectivity. We have developed a database of components that are common across organisms, and have created tools for automatically assembling appropriate components for a particular organism based on the metabolic pathways encoded in the organism's genome. This focuses manual efforts on that portion of an organism's metabolism that is not yet represented in the database. We have demonstrated the efficacy of our method by reverse-engineering and automatically regenerating the reaction network from a published genome-scale metabolic model for Staphylococcus aureus. Additionally, we have verified that our method capitalizes on the database of common reaction network components created for S. aureus, by using these components to generate substantially complete reconstructions of the reaction networks from three other published metabolic models (Escherichia coli, Helicobacter pylori, and Lactococcus lactis. We have implemented our tools and database within the SEED, an open-source software environment for comparative

  19. ReacKnock: identifying reaction deletion strategies for microbial strain optimization based on genome-scale metabolic network.

    Directory of Open Access Journals (Sweden)

    Zixiang Xu

    Full Text Available Gene knockout has been used as a common strategy to improve microbial strains for producing chemicals. Several algorithms are available to predict the target reactions to be deleted. Most of them apply mixed integer bi-level linear programming (MIBLP based on metabolic networks, and use duality theory to transform bi-level optimization problem of large-scale MIBLP to single-level programming. However, the validity of the transformation was not proved. Solution of MIBLP depends on the structure of inner problem. If the inner problem is continuous, Karush-Kuhn-Tucker (KKT method can be used to reformulate the MIBLP to a single-level one. We adopt KKT technique in our algorithm ReacKnock to attack the intractable problem of the solution of MIBLP, demonstrated with the genome-scale metabolic network model of E. coli for producing various chemicals such as succinate, ethanol, threonine and etc. Compared to the previous methods, our algorithm is fast, stable and reliable to find the optimal solutions for all the chemical products tested, and able to provide all the alternative deletion strategies which lead to the same industrial objective.

  20. Control of fluxes in metabolic networks

    Science.gov (United States)

    Basler, Georg; Nikoloski, Zoran; Larhlimi, Abdelhalim; Barabási, Albert-László; Liu, Yang-Yu

    2016-01-01

    Understanding the control of large-scale metabolic networks is central to biology and medicine. However, existing approaches either require specifying a cellular objective or can only be used for small networks. We introduce new coupling types describing the relations between reaction activities, and develop an efficient computational framework, which does not require any cellular objective for systematic studies of large-scale metabolism. We identify the driver reactions facilitating control of 23 metabolic networks from all kingdoms of life. We find that unicellular organisms require a smaller degree of control than multicellular organisms. Driver reactions are under complex cellular regulation in Escherichia coli, indicating their preeminent role in facilitating cellular control. In human cancer cells, driver reactions play pivotal roles in malignancy and represent potential therapeutic targets. The developed framework helps us gain insights into regulatory principles of diseases and facilitates design of engineering strategies at the interface of gene regulation, signaling, and metabolism. PMID:27197218

  1. What makes it likeable? A study on the reactions to messages in a digital social network: the case of Facebook in Farsi.

    Science.gov (United States)

    Sabbar, Shaho; Hyun, Daiwon

    2016-01-01

    After a piece of information is put into a network, its fate depends on the behaviors of the nodes of the network; nodes that are equipped with the hardware and software of the age of information and are more powerful than any time in the past. This study suggests that a useful research for communication, marketing and advertising would be one that looks for patterns in the reactions of the nodes toward different pieces of information. This study has used Facebook to see how people have reacted to different types of messages in terms of liking, sharing and commenting. Rather than looking for universal, generalizable patterns we have tried to examine the practicality of the proposed method. The practical aspect of the study comes after a short theoretical discussion on the issue of flow of information in a digital world. The results revealed dozens of significant relations between the examined variables. This study, its theoretical discussion and results suggest that it would be practical to study the relations between the characteristics of Facebook messages and the type of reactions (liking, sharing and commenting) that they attract.

  2. Oceanographic and Biogeochemical Insights from Diatom Genomes

    Science.gov (United States)

    Bowler, Chris; Vardi, Assaf; Allen, Andrew E.

    2010-01-01

    Diatoms are the most successful group of eukaryotic phytoplankton in the modern ocean and have risen to dominance relatively quickly over the last 100 million years. Recently completed whole genome sequences from two species of diatom, Thalassiosira pseudonana and Phaeodactylum tricornutum, have revealed a wealth of information about the evolutionary origins and metabolic adaptations that have led to their ecological success. A major finding is that they have incorporated genes both from their endosymbiotic ancestors and by horizontal gene transfer from marine bacteria. This unique melting pot of genes encodes novel capacities for metabolic management, for example, allowing the integration of a urea cycle into a photosynthetic cell. In this review we show how genome-enabled approaches are being leveraged to explore major phenomena of oceanographic and biogeochemical relevance, such as nutrient assimilation and life histories in diatoms. We also discuss how diatoms may be affected by climate change-induced alterations in ocean processes.

  3. Numerical modeling of watershed-scale radiocesium transport coupled with biogeochemical cycling in forests

    Science.gov (United States)

    Mori, K.; Tada, K.; Tawara, Y.; Tosaka, H.; Ohno, K.; Asami, M.; Kosaka, K.

    2015-12-01

    Since the Fukushima Dai-ichi Nuclear Power Plant (FDNPP) accident, intensive monitoring and modeling works on radionuclide transfer in environment have been carried out. Although Cesium (Cs) concentration has been attenuating due to both physical and environmental half-life (i.e., wash-off by water and sediment), the attenuation rate depends clearly on the type of land use and land cover. In the Fukushima case, studying the migration in forest land use is important for predicting the long-term behavior of Cs because most of the contaminated region is covered by forests. Atmospheric fallout is characterized by complicated behavior in biogeochemical cycle in forests which can be described by biotic/abiotic interactions between many components. In developing conceptual and mathematical model on Cs transfer in forest ecosystem, defining the dominant components and their interactions are crucial issues (BIOMASS, 1997-2001). However, the modeling of fate and transport in geosphere after Cs exports from the forest ecosystem is often ignored. An integrated watershed modeling for simulating spatiotemporal redistribution of Cs that includes the entire region from source to mouth and surface to subsurface, has been recently developed. Since the deposited Cs can migrate due to water and sediment movement, the different species (i.e., dissolved and suspended) and their interactions are key issues in the modeling. However, the initial inventory as source-term was simplified to be homogeneous and time-independent, and biogeochemical cycle in forests was not explicitly considered. Consequently, it was difficult to evaluate the regionally-inherent characteristics which differ according to land uses, even if the model was well calibrated. In this study, we combine the different advantages in modeling of forest ecosystem and watershed. This enable to include more realistic Cs deposition and time series of inventory can be forced over the land surface. These processes are integrated

  4. Biogeochemical hotspots following a simulated tree mortality event of southern pine beetle

    Science.gov (United States)

    Siegert, C. M.; Renninger, H. J.; Karunarathna, S.; Hornslein, N.; Riggins, J. J.; Clay, N. A.; Tang, J. D.; Chaney, B.; Drotar, N.

    2017-12-01

    Disturbances in forest ecosystems can alter functions like productivity, respiration, and nutrient cycling through the creation of biogeochemical hotspots. These events occur sporadically across the landscape, leading to uncertainty in terrestrial biosphere carbon models, which have yet to capture the full complexity of biotic and abiotic factors driving ecological processes in the terrestrial environment. Given the widespread impact of southern pine beetle on forest ecosystems throughout the southeastern United States, it is critical to management and planning activities to understand the role of these disturbances. As such, we hypothesize that bark beetle killed trees create biogeochemical hotspots in the soils surrounding their trunk as they undergo mortality due to (1) increased soil moisture from reductions in plant water uptake and increased stemflow production, (2) enhanced canopy-derived inputs of carbon and nitrogen, and (3) increased microbial activity and root mortality. In 2015, a field experiment to mimic a southern pine beetle attack was established by girdling loblolly pine trees. Subsequent measurements of throughfall and stemflow for water quantity and quality, transpiration, stem respiration, soil respiration, and soil chemistry were used to quantify the extent of spatial and temporal impacts of tree mortality on carbon budgets. Compared to control trees, girdled trees exhibited reduced water uptake within the first 6 months of the study and succumbed to mortality within 18 months. Over two years, the girdled trees generated 33% more stemflow than control trees (7836 vs. 5882 L m-2). Preliminary analysis of carbon and nitrogen concentrations and dissolved organic matter quality are still pending. In the surrounding soils, C:N ratios were greater under control trees (12.8) than under girdled trees (12.1), which was driven by an increase in carbon around control trees (+0.13 mg C mg-1 soil) and not a decrease around girdled trees (-0.01 mg C mg-1

  5. Hydrological and associated biogeochemical consequences of rapid global warming during the Paleocene-Eocene Thermal Maximum

    Science.gov (United States)

    Carmichael, Matthew J.; Inglis, Gordon N.; Badger, Marcus P. S.; Naafs, B. David A.; Behrooz, Leila; Remmelzwaal, Serginio; Monteiro, Fanny M.; Rohrssen, Megan; Farnsworth, Alexander; Buss, Heather L.; Dickson, Alexander J.; Valdes, Paul J.; Lunt, Daniel J.; Pancost, Richard D.

    2017-10-01

    The Paleocene-Eocene Thermal Maximum (PETM) hyperthermal, 56 million years ago (Ma), is the most dramatic example of abrupt Cenozoic global warming. During the PETM surface temperatures increased between 5 and 9 °C and the onset likely took hydrological and associated biogeochemical feedbacks, and proxy data from the PETM can provide constraints on changes in warm climate hydrology simulated by general circulation models (GCMs). In this paper, we provide a critical review of biological and geochemical signatures interpreted as direct or indirect indicators of hydrological change at the PETM, explore the importance of adopting multi-proxy approaches, and present a preliminary model-data comparison. Hydrological records complement those of temperature and indicate that the climatic response at the PETM was complex, with significant regional and temporal variability. This is further illustrated by the biogeochemical consequences of inferred changes in hydrology and, in fact, changes in precipitation and the biogeochemical consequences are often conflated in geochemical signatures. There is also strong evidence in many regions for changes in the episodic and/or intra-annual distribution of precipitation that has not widely been considered when comparing proxy data to GCM output. Crucially, GCM simulations indicate that the response of the hydrological cycle to the PETM was heterogeneous - some regions are associated with increased precipitation - evaporation (P - E), whilst others are characterised by a decrease. Interestingly, the majority of proxy data come from the regions where GCMs predict an increase in PETM precipitation. We propose that comparison of hydrological proxies to GCM output can be an important test of model skill, but this will be enhanced by further data from regions of model-simulated aridity and simulation of extreme precipitation events.

  6. Pre- and post-industrial environmental changes as revealed by the biogeochemical sedimentary record of Drammensfjord, Norway

    NARCIS (Netherlands)

    Smittenberg, R.H.; Baas, M.; Green, M.J.; Hopmans, E.C.; Schouten, S.; Sinninghe Damsté, J.S.

    2005-01-01

    The biogeochemical sedimentary record of the anoxic Drammensfjord, Norway, was investigated on a decadal to centennial time scale over the last millennium, in order to reconstruct the pre-industrial fjord environment and ecosystem and humaninduced environmental changes. The sediments were dated by

  7. Pre- and post-industrial environmental changes as revealed by the biogeochemical sedimentary record of Drammensfjord, Norway

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Smittenberg, R.H.; Baas, M.; Green, M.J.; Hopmans, E.C.; Schouten, S.

    2005-01-01

    The biogeochemical sedimentary record of the anoxic Drammensfjord, Norway, was investigated on a decadal to centennial time scale over the last millennium, in order to reconstruct the pre-industrial fjord environment and ecosystem and human-induced environmental changes. The sediments were dated by

  8. Exploring the controls of soil biogeochemistry in a restored coastal wetland using object-oriented computer simulations of uptake kinetics and thermodynamic optimization in batch reactors

    Science.gov (United States)

    Payn, R. A.; Helton, A. M.; Poole, G.; Izurieta, C.; Bernhardt, E. S.; Burgin, A. J.

    2012-12-01

    Many hypotheses have been proposed to predict patterns of biogeochemical redox reactions based on the availability of electron donors and acceptors and the thermodynamic theory of chemistry. Our objective was to develop a computer model that would allow us to test various alternatives of these hypotheses against data gathered from soil slurry batch reactors, experimental soil perfusion cores, and in situ soil profile observations from the restored Timberlake Wetland in coastal North Carolina, USA. Software requirements to meet this objective included the ability to rapidly develop and compare different hypothetical formulations of kinetic and thermodynamic theory, and the ability to easily change the list of potential biogeochemical reactions used in the optimization scheme. For future work, we also required an object pattern that could easily be coupled with an existing soil hydrologic model. These requirements were met using Network Exchange Objects (NEO), our recently developed object-oriented distributed modeling framework that facilitates simulations of multiple interacting currencies moving through network-based systems. An initial implementation of the object pattern was developed in NEO based on maximizing growth of the microbial community from available dissolved organic carbon. We then used this implementation to build a modeling system for comparing results across multiple simulated batch reactors with varied initial solute concentrations, varied biogeochemical parameters, or varied optimization schemes. Among heterotrophic aerobic and anaerobic reactions, we have found that this model reasonably predicts the use of terminal electron acceptors in simulated batch reactors, where reactions with higher energy yields occur before reactions with lower energy yields. However, among the aerobic reactions, we have also found this model predicts dominance of chemoautotrophs (e.g., nitrifiers) when their electron donor (e.g., ammonium) is abundant, despite the

  9. EVA reactive blending with Si–H terminated polysiloxane by carbonyl hydrosilylation reaction: From compatibilised blends to crosslinking networks

    International Nuclear Information System (INIS)

    Bonnet, J.; Bounor-Legaré, V.; Alcouffe, P.; Cassagnau, P.

    2012-01-01

    A new and original method based on carbonyl hydrosilylation was developed to prepare ethylene-vinyl acetate (EVA)/polysiloxane polymer blends. This focused on the addition of hydrogenosilane groups (SiH) from polysiloxane to the carbonyl groups of EVA. The influence of the nature of the polysiloxane on blend properties was investigated by rheology and scanning electron microscopy. Mixing of a low viscosity polysiloxane with a high viscosity EVA matrix produced a two-phase morphology. The occurrence of the hydrosilylation reaction at the EVA/polysiloxane interface promoted a homogenisation of the blend depending on the molar ratio SiH/vinyl acetate groups, [SiH]/[VA], and the viscosity ratio of the blend. Two distinct behaviours were observed. The formation of a crosslinked network under shear was obtained for a low viscosity ratio between polysiloxane and EVA (λ polysiloxane/EVA = 4.0 × 10 −6 ) with a high concentration of SiH groups ([SiH]/[VA] = 0.5), while the formation of a compatibilised blend was observed for high molar mass polysiloxanes (Mn > 15,000 g mol −1 ) with a low concentration of SiH ([SiH]/[VA] −3 ). -- Highlights: ► Carbonyl hydrosilylation reaction was found to enhance EVA/polysiloxane immiscible blends. ► EVA crosslinking was obtained with a low molar mass polysiloxane. ► EVA compatibilisation was obtained with a high molar mass polysiloxane. ► Shear rate was found to improve the hydrosilylation reaction at the interface. ► A two-phase morphology of the blends was observed after reaction with fine polysiloxane nodules.

  10. Andreae is New Editor of Global Biogeochemical Cycles

    Science.gov (United States)

    Andreae, Meinrat O.

    2004-10-01

    As the incoming editor of Global Biogeochemical Cycles, I would like to introduce myself and my ideas for the journal to Eos readers and to current and potential GBC authors. I've had a somewhat ``roaming'' scientific evolution, coming from ``straight'' chemistry through hard-rock geochemistry to chemical oceanography, the field in which I did my Ph.D. I taught marine chemistry at Florida State University for a number of years, and developed an interest in ocean/atmosphere interactions and atmospheric chemistry. In 1987 I took on my present job at the Max Planck Institute for Chemistry, in Mainz, Germany, and, after leaving the seacoast, my interests shifted to interactions between the terrestrial biosphere and atmosphere, including the role of vegetation fires. My present focus is on the role of biogenic aerosols and biomass smoke in regulating cloud properties and influencing climate.

  11. Covalently crosslinked diels-alder polymer networks.

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, Christopher (University of Colorado, Boulder, CO); Adzima, Brian J. (University of Colorado, Boulder, CO); Anderson, Benjamin John

    2011-09-01

    This project examines the utility of cycloaddition reactions for the synthesis of polymer networks. Cycloaddition reactions are desirable because they produce no unwanted side reactions or small molecules, allowing for the formation of high molecular weight species and glassy crosslinked networks. Both the Diels-Alder reaction and the copper-catalyzed azide-alkyne cycloaddition (CuAAC) were studied. Accomplishments include externally triggered healing of a thermoreversible covalent network via self-limited hysteresis heating, the creation of Diels-Alder based photoresists, and the successful photochemical catalysis of CuAAC as an alternative to the use of ascorbic acid for the generation of Cu(I) in click reactions. An analysis of the results reveals that these new methods offer the promise of efficiently creating robust, high molecular weight species and delicate three dimensional structures that incorporate chemical functionality in the patterned material. This work was performed under a Strategic Partnerships LDRD during FY10 and FY11 as part of a Sandia National Laboratories/University of Colorado-Boulder Excellence in Science and Engineering Fellowship awarded to Brian J. Adzima, a graduate student at UC-Boulder. Benjamin J. Anderson (Org. 1833) was the Sandia National Laboratories point-of-contact for this fellowship.

  12. Biogeochemical impact of a model western iron source in the Pacific Equatorial Undercurrent

    OpenAIRE

    Slemons, L.; Gorgues, T.; Aumont, Olivier; Menkès, Christophe; Murray, J. W.

    2009-01-01

    Trace element distributions in the source waters of the Pacific Equatorial Undercurrent (EUC) show the existence of elevated total acid-soluble iron concentrations. This region has been suggested to contribute enough bioavailable iron to regulate interannual and interglacial variability in biological productivity downstream in the high-nitrate low-chlorophyll upwelling zone of the eastern equatorial Pacific. We investigated the advection and first-order biogeochemical impact of an imposed, da...

  13. Late winter biogeochemical conditions under sea ice in the Canadian High Arctic

    Directory of Open Access Journals (Sweden)

    Helen S. Findlay

    2015-12-01

    Full Text Available With the Arctic summer sea-ice extent in decline, questions are arising as to how changes in sea-ice dynamics might affect biogeochemical cycling and phenomena such as carbon dioxide (CO2 uptake and ocean acidification. Recent field research in these areas has concentrated on biogeochemical and CO2 measurements during spring, summer or autumn, but there are few data for the winter or winter–spring transition, particularly in the High Arctic. Here, we present carbon and nutrient data within and under sea ice measured during the Catlin Arctic Survey, over 40 days in March and April 2010, off Ellef Ringnes Island (78° 43.11′ N, 104° 47.44′ W in the Canadian High Arctic. Results show relatively low surface water (1–10 m nitrate (<1.3 µM and total inorganic carbon concentrations (mean±SD=2015±5.83 µmol kg−1, total alkalinity (mean±SD=2134±11.09 µmol kg−1 and under-ice pCO2sw (mean±SD=286±17 µatm. These surprisingly low wintertime carbon and nutrient conditions suggest that the outer Canadian Arctic Archipelago region is nitrate-limited on account of sluggish mixing among the multi-year ice regions of the High Arctic, which could temper the potential of widespread under-ice and open-water phytoplankton blooms later in the season.

  14. Carbon sequestration by patch fertilization: A comprehensive assessment using coupled physical-ecological-biogeochemical models

    Energy Technology Data Exchange (ETDEWEB)

    Sarmiento, Jorge L. [Princeton Univ., NJ (United States); Gnanadesikan, Anand [Princeton Univ., NJ (United States); Gruber, Nicolas [Univ. of California, Los Angeles, CA (United States); Jin, Xin [Univ. of California, Los Angeles, CA (United States); Armstrong, Robert [State Univ. of New York (SUNY), Plattsburgh, NY (United States)

    2007-06-21

    This final report summarizes research undertaken collaboratively between Princeton University, the NOAA Geophysical Fluid Dynamics Laboratory on the Princeton University campus, the State University of New York at Stony Brook, and the University of California, Los Angeles between September 1, 2000, and November 30, 2006, to do fundamental research on ocean iron fertilization as a means to enhance the net oceanic uptake of CO2 from the atmosphere. The approach we proposed was to develop and apply a suite of coupled physical-ecological-biogeochemical models in order to (i) determine to what extent enhanced carbon fixation from iron fertilization will lead to an increase in the oceanic uptake of atmospheric CO2 and how long this carbon will remain sequestered (efficiency), and (ii) examine the changes in ocean ecology and natural biogeochemical cycles resulting from iron fertilization (consequences). The award was funded in two separate three-year installments: September 1, 2000 to November 30, 2003, for a project entitled “Ocean carbon sequestration by fertilization: An integrated biogeochemical assessment.” A final report was submitted for this at the end of 2003 and is included here as Appendix 1; and, December 1, 2003 to November 30, 2006, for a follow-on project under the same grant number entitled “Carbon sequestration by patch fertilization: A comprehensive assessment using coupled physical-ecological-biogeochemical models.” This report focuses primarily on the progress we made during the second period of funding subsequent to the work reported on in Appendix 1. When we began this project, we were thinking almost exclusively in terms of long-term fertilization over large regions of the ocean such as the Southern Ocean, with much of our focus being on how ocean circulation and biogeochemical cycling would interact to control the response to a given fertilization scenario. Our research on these types of scenarios, which was carried out largely during the

  15. Optical network control plane for multi-domain networking

    DEFF Research Database (Denmark)

    Manolova, Anna Vasileva

    This thesis focuses on multi-domain routing for traffice engineering and survivability support in optical transport networks under the Generalized Multi-Protocol Label Switching (GMPLS) control framework. First, different extensions to the Border Gateway Protocol for multi-domain Traffic...... process are not enough for efficient TE in mesh multi-domain networks. Enhancing the protocol with multi-path dissemination capability, combined with the employment of an end-to-end TE metric proves to be a highly efficient solution. Simulation results show good performance characteristics of the proposed...... is not as essential for improved network performance as the length of the provided paths. Second, the issue of multi-domain survivability support is analyzed. An AS-disjoint paths is beneficial not only for resilience support, but also for facilitating adequate network reactions to changes in the network, which...

  16. Effects of hydrologic conditions on biogeochemical processes and organic pollutant degradation in salt marsh sediments

    Science.gov (United States)

    W. James Catallo

    2000-01-01

    This work addressed the influence of tidal vs. static hydrologic conditions on biogeochemical processes and the transformation of pollutant organic chemicals (eight representative N-, O-, and S-heterocycles (NOSHs) from coal chemicals, crude oils, and pyrogenic mixtures) in salt marsh sediments. The goals were to: (1) determine the effects of static (flooded, drained)...

  17. Effects of Stratospheric Ozone Depletion, Solar UV Radiation, and Climate Change on Biogeochemical Cycling: Interactions and Feedbacks

    Science.gov (United States)

    Climate change modulates the effects of solar UV radiation on biogeochemical cycles in terrestrial and aquatic ecosystems, particularly for carbon cycling, resulting in UV-mediated positive or negative feedbacks on climate. Possible positive feedbacks discussed in this assessment...

  18. Assessment of the GHG Reduction Potential from Energy Crops Using a Combined LCA and Biogeochemical Process Models: A Review

    Directory of Open Access Journals (Sweden)

    Dong Jiang

    2014-01-01

    Full Text Available The main purpose for developing biofuel is to reduce GHG (greenhouse gas emissions, but the comprehensive environmental impact of such fuels is not clear. Life cycle analysis (LCA, as a complete comprehensive analysis method, has been widely used in bioenergy assessment studies. Great efforts have been directed toward establishing an efficient method for comprehensively estimating the greenhouse gas (GHG emission reduction potential from the large-scale cultivation of energy plants by combining LCA with ecosystem/biogeochemical process models. LCA presents a general framework for evaluating the energy consumption and GHG emission from energy crop planting, yield acquisition, production, product use, and postprocessing. Meanwhile, ecosystem/biogeochemical process models are adopted to simulate the fluxes and storage of energy, water, carbon, and nitrogen in the soil-plant (energy crops soil continuum. Although clear progress has been made in recent years, some problems still exist in current studies and should be addressed. This paper reviews the state-of-the-art method for estimating GHG emission reduction through developing energy crops and introduces in detail a new approach for assessing GHG emission reduction by combining LCA with biogeochemical process models. The main achievements of this study along with the problems in current studies are described and discussed.

  19. Can neap-spring tidal cycles modulate biogeochemical fluxes in the abyssal near-seafloor water column?

    Science.gov (United States)

    Turnewitsch, Robert; Dale, Andrew; Lahajnar, Niko; Lampitt, Richard S.; Sakamoto, Kei

    2017-05-01

    Before particulate matter that settles as 'primary flux' from the interior ocean is deposited into deep-sea sediments it has to traverse the benthic boundary layer (BBL) that is likely to cover almost all parts of the seafloor in the deep seas. Fluid dynamics in the BBL differ vastly from fluid dynamics in the overlying water column and, consequently, have the potential to lead to quantitative and compositional changes between primary and depositional fluxes. Despite this potential and the likely global relevance very little is known about mechanistic and quantitative aspects of the controlling processes. Here, results are presented for a sediment-trap time-series study that was conducted on the Porcupine Abyssal Plain in the abyssal Northeast Atlantic, with traps deployed at 2, 40 and 569 m above bottom (mab). The two bottommost traps were situated within the BBL-affected part of the water column. The time series captured 3 neap and 4 spring tides and the arrival of fresh settling material originating from a surface-ocean bloom. In the trap-collected material, total particulate matter (TPM), particulate inorganic carbon (PIC), biogenic silica (BSi), particulate organic carbon (POC), particulate nitrogen (PN), total hydrolysable amino acids (AA), hexosamines (HA) and lithogenic material (LM) were determined. The biogeochemical results are presented within the context of time series of measured currents (at 15 mab) and turbidity (at 1 mab). The main outcome is evidence for an effect of neap/spring tidal oscillations on particulate-matter dynamics in BBL-affected waters in the deep sea. Based on the frequency-decomposed current measurements and numerical modelling of BBL fluid dynamics, it is concluded that the neap/spring tidal oscillations of particulate-matter dynamics are less likely due to temporally varying total free-stream current speeds and more likely due to temporally and vertically varying turbulence intensities that result from the temporally varying

  20. How does global biogeochemical cycle become complicated by terrestrial-aquatic interactions ?

    Science.gov (United States)

    Nakayama, Tadanobu; Maksyutov, Shamil

    2015-04-01

    Inland water such as river and lake are now known to be important and active components of global carbon cycle though its contribution has remained uncertain due to data scarcity (Battin et al., 2009; Aufdenkampe et al., 2011). The author has developed process-based National Integrated Catchment-based Eco-hydrology (NICE) model (Nakayama, 2008a-b, 2010, 2011a-b, 2012a-c, 2013; Nakayama and Fujita, 2010; Nakayama and Hashimoto, 2011; Nakayama and Shankman, 2013a-b; Nakayama and Watanabe, 2004, 2006, 2008a-b; Nakayama et al., 2006, 2007, 2010, 2012), which incorporates surface-groundwater interactions, includes up- and down-scaling processes between local-global scales, and can simulate iteratively nonlinear feedback between hydrologic, geomorphic, and ecological processes. In this study, NICE was coupled with various biogeochemical models to incorporate biogeochemical cycle including reaction between inorganic and organic carbons (DOC, POC, DIC, pCO2, etc.) in terrestrial and aquatic ecosystems including surface water and groundwater. The coupled model simulated CO2 evasion from inland water in global scale, was relatively in good agreement in that estimated by empirical regression model (Raymond et al., 2013). In particular, the simulated result implied importance of connectivity between terrestrial and aquatic ecosystems in addition to surface and groundwater, and hillslopes and stream channels, etc. The model further improved the accuracy of CH4 flux in wetland which is sensitive to fluctuations of shallow groundwater because the original NICE incorporates 3-D groundwater sub-model and simulates lateral subsurface flow more reasonably. This simulation system would play important role in integration of greenhouse gas budget of the biosphere, quantification of hot spots in boundless biogeochemical cycle, and bridging gap between top-down and bottom-up approaches (Cole et al., 2007; Frei et al., 2012; Kiel and Cardenas, 2014). References; Aufdenkampe, A.K., et al

  1. Biogeochemical linkage between atmosphere and ocean in the eastern equatorial Pacific Ocean: Results from the EqPOS research cruise

    Science.gov (United States)

    Furutani, H.; Inai, Y.; Aoki, S.; Honda, H.; Omori, Y.; Tanimoto, H.; Iwata, T.; Ueda, S.; Miura, K.; Uematsu, M.

    2012-12-01

    Eastern equatorial Pacific Ocean is a unique oceanic region from several biogeochemical points of view. It is a remote open ocean with relatively high marine biological activity, which would result in limited influence of human activity but enhanced effect of marine natural processes on atmospheric composition. It is also characterized as high nutrient low chlorophyll (HNLC) ocean, in which availability of trace metals such as iron and zinc limits marine primary production and thus atmospheric deposition of these trace elements to the ocean surface is expected to play an important role in regulating marine primary production and defining unique microbial community. High sea surface temperature in the region generates strong vertical air convection which efficiently brings tropospheric atmospheric composition into stratosphere. In this unique eastern equatorial Pacific Ocean, EqPOS (Equatorial Pacific Ocean and Stratospheric/Tropospheric Atmospheric Study) research cruise was organized as a part of SOLAS Japan activity to understand biogeochemical ocean-atmospheric interaction in the region. Coordinated atmospheric, oceanic, and marine biological observations including sampling/characterization of thin air-sea interfacial layer (sea surface microlayer: SML) and launching large stratospheric air sampling balloons were carried out on-board R/V Hakuho Maru starting from 29 January for 39 days. Biogeochemically important trace/long-lived gases such as CO2, dimethyl sulfide (DMS), and some volatile organic carbons (VOCs) both in the atmosphere and seawater were continuously monitored and their air-sea fluxes were also observed using gradient and eddy-covariance techniques. Atmospheric gas measurement of CO2, CH4, N2O, SF6, CO, H2, Ar and isotopic composition of selected gases were further extended to stratospheric air by balloon-born sampling in addition to a vertical profiling of O3, CO2, and H2O with sounding sondes. Physical and chemical properties of marine

  2. MONITORING POTENTIAL DRUG INTERACTIONS AND REACTIONS VIA NETWORK ANALYSIS OF INSTAGRAM USER TIMELINES

    Science.gov (United States)

    CORREIA, RION BRATTIG; LI, LANG; ROCHA, LUIS M.

    2015-01-01

    Much recent research aims to identify evidence for Drug-Drug Interactions (DDI) and Adverse Drug reactions (ADR) from the biomedical scientific literature. In addition to this “Bibliome”, the universe of social media provides a very promising source of large-scale data that can help identify DDI and ADR in ways that have not been hitherto possible. Given the large number of users, analysis of social media data may be useful to identify under-reported, population-level pathology associated with DDI, thus further contributing to improvements in population health. Moreover, tapping into this data allows us to infer drug interactions with natural products—including cannabis—which constitute an array of DDI very poorly explored by biomedical research thus far. Our goal is to determine the potential of Instagram for public health monitoring and surveillance for DDI, ADR, and behavioral pathology at large. Most social media analysis focuses on Twitter and Facebook, but Instagram is an increasingly important platform, especially among teens, with unrestricted access of public posts, high availability of posts with geolocation coordinates, and images to supplement textual analysis. Using drug, symptom, and natural product dictionaries for identification of the various types of DDI and ADR evidence, we have collected close to 7000 user timelines spanning from October 2010 to June 2015. We report on 1) the development of a monitoring tool to easily observe user-level timelines associated with drug and symptom terms of interest, and 2) population-level behavior via the analysis of co-occurrence networks computed from user timelines at three different scales: monthly, weekly, and daily occurrences. Analysis of these networks further reveals 3) drug and symptom direct and indirect associations with greater support in user timelines, as well as 4) clusters of symptoms and drugs revealed by the collective behavior of the observed population. This demonstrates that

  3. IIASA's climate-vegetation-biogeochemical cycle module as a part of an integrated model for climate change

    International Nuclear Information System (INIS)

    Ganopolski, A.V.; Jonas, M.; Krabec, J.; Olendrzynski, K.; Petoukhov, V.K.; Venevsky, S.V.

    1994-01-01

    The main objective of this study is the development of a hierarchy of coupled climate biosphere models with a full description of the global biogeochemical cycles. These models are planned for use as the core of a set of integrated models of climate change and they will incorporate the main elements of the Earth system (atmosphere, hydrosphere, pedosphere and biosphere) linked with each other (and eventually with the antroposphere) through the fluxes of heat, momentum, water and through the global biogeochemical cycles of carbon and nitrogen. This set of integrated models can be considered to fill the gap between highly simplified integrated models of climate change and very sophisticated and computationally expensive coupled models, developed on the basis of general circulation models (GCMs). It is anticipated that this range of integrated models will be an effective tool for investigating the broad spectrum of problems connected with the coexistence of human society and biosphere

  4. Implementation ambiguity: The fifth element long lost in uncertainty budgets for land biogeochemical modeling

    Science.gov (United States)

    Tang, J.; Riley, W. J.

    2015-12-01

    Previous studies have identified four major sources of predictive uncertainty in modeling land biogeochemical (BGC) processes: (1) imperfect initial conditions (e.g., assumption of preindustrial equilibrium); (2) imperfect boundary conditions (e.g., climate forcing data); (3) parameterization (type I equifinality); and (4) model structure (type II equifinality). As if that were not enough to cause substantial sleep loss in modelers, we propose here a fifth element of uncertainty that results from implementation ambiguity that occurs when the model's mathematical description is translated into computational code. We demonstrate the implementation ambiguity using the example of nitrogen down regulation, a necessary process in modeling carbon-climate feedbacks. We show that, depending on common land BGC model interpretations of the governing equations for mineral nitrogen, there are three different implementations of nitrogen down regulation. We coded these three implementations in the ACME land model (ALM), and explored how they lead to different preindustrial and contemporary land biogeochemical states and fluxes. We also show how this implementation ambiguity can lead to different carbon-climate feedback estimates across the RCP scenarios. We conclude by suggesting how to avoid such implementation ambiguity in ESM BGC models.

  5. Biogeochemical and Ecomorphological Niche Segregation of Mediterranean Woody Species along a Local Gradient

    OpenAIRE

    Enrique G. de la Riva; Enrique G. de la Riva; Teodoro Marañón; Cyrille Violle; Rafael Villar; Ignacio M. Pérez-Ramos

    2017-01-01

    According with niche theory the species are specialized in different ecological niches, being able to coexist as result of a differential use of resources. In this context, the biogeochemical niche hypothesis proposes that species have an optimal elemental composition which results from the link between the chemical and morphological traits for the optimum plant functioning. Thus, and attending to the limiting similarity concept, different elemental composition and plant structure among co-oc...

  6. Evaluation of Internet Social Networks using Net scoring Tool: A Case Study in Adverse Drug Reaction Mining.

    Science.gov (United States)

    Katsahian, Sandrine; Simond Moreau, Erica; Leprovost, Damien; Lardon, Jeremy; Bousquet, Cedric; Kerdelhué, Gaétan; Abdellaoui, Redhouane; Texier, Nathalie; Burgun, Anita; Boussadi, Abdelali; Faviez, Carole

    2015-01-01

    Suspected adverse drug reactions (ADR) reported by patients through social media can be a complementary tool to already existing ADRs signal detection processes. However, several studies have shown that the quality of medical information published online varies drastically whatever the health topic addressed. The aim of this study is to use an existing rating tool on a set of social network web sites in order to assess the capabilities of these tools to guide experts for selecting the most adapted social network web site to mine ADRs. First, we reviewed and rated 132 Internet forums and social networks according to three major criteria: the number of visits, the notoriety of the forum and the number of messages posted in relation with health and drug therapy. Second, the pharmacist reviewed the topic-oriented message boards with a small number of drug names to ensure that they were not off topic. Six experts have been chosen to assess the selected internet forums using a French scoring tool: Net scoring. Three different scores and the agreement between experts according to each set of scores using weighted kappa pooled using mean have been computed. Three internet forums were chosen at the end of the selection step. Some criteria get high score (scores 3-4) no matter the website evaluated like accessibility (45-46) or design (34-36), at the opposite some criteria always have bad scores like quantitative (40-42) and ethical aspect (43-44), hyperlinks actualization (30-33). Kappa were positives but very small which corresponds to a weak agreement between experts. The personal opinion of the expert seems to have a major impact, undermining the relevance of the criterion. Our future work is to collect results given by this evaluation grid and proposes a new scoring tool for Internet social networks assessment.

  7. Identifying biogeochemical processes beneath stormwater infiltration ponds in support of a new best management practice for groundwater protection

    Science.gov (United States)

    O'Reilly, Andrew M.; Chang, Ni-Bin; Wanielista, Martin P.; Xuan, Zhemin; Schirmer, Mario; Hoehn, Eduard; Vogt, Tobias

    2011-01-01

     When applying a stormwater infiltration pond best management practice (BMP) for protecting the quality of underlying groundwater, a common constituent of concern is nitrate. Two stormwater infiltration ponds, the SO and HT ponds, in central Florida, USA, were monitored. A temporal succession of biogeochemical processes was identified beneath the SO pond, including oxygen reduction, denitrification, manganese and iron reduction, and methanogenesis. In contrast, aerobic conditions persisted beneath the HT pond, resulting in nitrate leaching into groundwater. Biogeochemical differences likely are related to soil textural and hydraulic properties that control surface/subsurface oxygen exchange. A new infiltration BMP was developed and a full-scale application was implemented for the HT pond. Preliminary results indicate reductions in nitrate concentration exceeding 50% in soil water and shallow groundwater beneath the HT pond.

  8. A brief review of advances in complex networks of nuclear science and technology field

    International Nuclear Information System (INIS)

    Fang Jinqing

    2010-01-01

    A brief review of advances in complex networks of nuclear science and technology field at home and is given and summarized. These complex networks include: nuclear energy weapon network, network centric warfare, beam transport networks, continuum percolation evolving network associated with nuclear reactions, global nuclear power station network, (nuclear) chemistry reaction networks, radiological monitoring and anti-nuclear terror networks, and so on. Some challenge issues and development prospects of network science are pointed out finally. (authors)

  9. Environmental regulation in a network of simulated microbial ecosystems.

    Science.gov (United States)

    Williams, Hywel T P; Lenton, Timothy M

    2008-07-29

    The Earth possesses a number of regulatory feedback mechanisms involving life. In the absence of a population of competing biospheres, it has proved hard to find a robust evolutionary mechanism that would generate environmental regulation. It has been suggested that regulation must require altruistic environmental alterations by organisms and, therefore, would be evolutionarily unstable. This need not be the case if organisms alter the environment as a selectively neutral by-product of their metabolism, as in the majority of biogeochemical reactions, but a question then arises: Why should the combined by-product effects of the biota have a stabilizing, rather than destabilizing, influence on the environment? Under certain conditions, selection acting above the level of the individual can be an effective adaptive force. Here we present an evolutionary simulation model in which environmental regulation involving higher-level selection robustly emerges in a network of interconnected microbial ecosystems. Spatial structure creates conditions for a limited form of higher-level selection to act on the collective environment-altering properties of local communities. Local communities that improve their environmental conditions achieve larger populations and are better colonizers of available space, whereas local communities that degrade their environment shrink and become susceptible to invasion. The spread of environment-improving communities alters the global environment toward the optimal conditions for growth and tends to regulate against external perturbations. This work suggests a mechanism for environmental regulation that is consistent with evolutionary theory.

  10. An autonomous organic reaction search engine for chemical reactivity

    Science.gov (United States)

    Dragone, Vincenza; Sans, Victor; Henson, Alon B.; Granda, Jaroslaw M.; Cronin, Leroy

    2017-06-01

    The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robotic system combines chemical handling, in-line spectroscopy and real-time feedback and analysis with an algorithm that is able to distinguish and select the most reactive pathways, generating a reaction selection index (RSI) without need for separate work-up or purification steps. This allows the automatic navigation of a chemical network, leading to previously unreported molecules while needing only to do a fraction of the total possible reactions without any prior knowledge of the chemistry. We show the RSI correlates with reactivity and is able to search chemical space using the most reactive pathways.

  11. Effects of increased solar ultraviolet radiation on biogeochemical cycles

    International Nuclear Information System (INIS)

    Zepp, R.G.; Callaghan, T.V.; Erickson, D.J.

    1995-01-01

    Increases in solar UV radiation could affect terrestrial and aquatic biogeochemical cycles thus altering both sources and sinks of greenhouse and chemically important trace gases (e.g., carbon dioxide (CO2), carbon monoxide (CO), carbonyl sulfide (COS). In terrestrial ecosystems, increased UV-B could modify both the production and decomposition of plant matter with concomitant changes in the uptake and release of atmospherically important trace gases. Decomposition processes can be accelerated when UV-B photodegrades surface litter, or retarded when the dominant effect involves changes in the chemical composition of living tissues that reduce the biodegradability of buried litter. These changes in decomposition can affect microbial production of CO2 and other trace gases and also may affect the availability of nutrients essential for plant growth. Primary production can be reduced by enhanced UV-B, but the effect is variable between species and even cultivars of some crops. Likewise, the effects of enhanced UV-B on photoproduction of CO from plant matter is species-dependent and occurs more efficiently from dead than from living matter. Aquatic ecosystems studies in several different locations have shown that reductions in current levels of solar UV-B result in enhanced primary production, and Antarctic experiments under the ozone hole demonstrated that primary production is inhibited by enhanced UV-B. In addition to its effects on primary production, solar UV radiation can reduce bacterioplankton growth in the upper ocean with potentially important effects on marine biogeochemical cycles. Decomposition processes can be retarded when bacterial activity is suppressed by enhanced UV-B radiation or stimulated when solar UV radiation photodegrades aquatic dissolved organic matter. Photodegradation of DOM results in loss of UV absorption and formation of dissolved inorganic carbon, CO, and organic substrates that are readily mineralized or taken up by aquatic

  12. Asian collaboration on nuclear reaction data compilation

    International Nuclear Information System (INIS)

    Aikawa, Masayuki; Furutachi, Naoya; Kato, Kiyoshi; Makinaga, Ayano; Devi, Vidya; Ichinkhorloo, Dagvadorj; Odsuren, Myagmarjav; Tsubakihara, Kohsuke; Katayama, Toshiyuki; Otuka, Naohiko

    2013-01-01

    Nuclear reaction data are essential for research and development in nuclear engineering, radiation therapy, nuclear physics and astrophysics. Experimental data must be compiled in a database and be accessible to nuclear data users. One of the nuclear reaction databases is the EXFOR database maintained by the International Network of Nuclear Reaction Data Centres (NRDC) under the auspices of the International Atomic Energy Agency. Recently, collaboration among the Asian NRDC members is being further developed under the support of the Asia-Africa Science Platform Program of the Japan Society for the Promotion of Science. We report the activity for three years to develop the Asian collaboration on nuclear reaction data compilation. (author)

  13. Contrasting seasonality in optical-biogeochemical properties of the Baltic Sea.

    Science.gov (United States)

    Simis, Stefan G H; Ylöstalo, Pasi; Kallio, Kari Y; Spilling, Kristian; Kutser, Tiit

    2017-01-01

    Optical-biogeochemical relationships of particulate and dissolved organic matter are presented in support of remote sensing of the Baltic Sea pelagic. This system exhibits strong seasonality in phytoplankton community composition and wide gradients of chromophoric dissolved organic matter (CDOM), properties which are poorly handled by existing remote sensing algorithms. Absorption and scattering properties of particulate matter reflected the seasonality in biological (phytoplankton succession) and physical (thermal stratification) processes. Inherent optical properties showed much wider variability when normalized to the chlorophyll-a concentration compared to normalization to either total suspended matter dry weight or particulate organic carbon. The particle population had the largest optical variability in summer and was dominated by organic matter in both seasons. The geographic variability of CDOM and relationships with dissolved organic carbon (DOC) are also presented. CDOM dominated light absorption at blue wavelengths, contributing 81% (median) of the absorption by all water constituents at 400 nm and 63% at 442 nm. Consequentially, 90% of water-leaving radiance at 412 nm originated from a layer (z90) no deeper than approximately 1.0 m. With water increasingly attenuating light at longer wavelengths, a green peak in light penetration and reflectance is always present in these waters, with z90 up to 3.0-3.5 m depth, whereas z90 only exceeds 5 m at biomass < 5 mg Chla m-3. High absorption combined with a weakly scattering particle population (despite median phytoplankton biomass of 14.1 and 4.3 mg Chla m-3 in spring and summer samples, respectively), characterize this sea as a dark water body for which dedicated or exceptionally robust remote sensing techniques are required. Seasonal and regional optical-biogeochemical models, data distributions, and an extensive set of simulated remote-sensing reflectance spectra for testing of remote sensing algorithms are

  14. Contrasting seasonality in optical-biogeochemical properties of the Baltic Sea.

    Directory of Open Access Journals (Sweden)

    Stefan G H Simis

    Full Text Available Optical-biogeochemical relationships of particulate and dissolved organic matter are presented in support of remote sensing of the Baltic Sea pelagic. This system exhibits strong seasonality in phytoplankton community composition and wide gradients of chromophoric dissolved organic matter (CDOM, properties which are poorly handled by existing remote sensing algorithms. Absorption and scattering properties of particulate matter reflected the seasonality in biological (phytoplankton succession and physical (thermal stratification processes. Inherent optical properties showed much wider variability when normalized to the chlorophyll-a concentration compared to normalization to either total suspended matter dry weight or particulate organic carbon. The particle population had the largest optical variability in summer and was dominated by organic matter in both seasons. The geographic variability of CDOM and relationships with dissolved organic carbon (DOC are also presented. CDOM dominated light absorption at blue wavelengths, contributing 81% (median of the absorption by all water constituents at 400 nm and 63% at 442 nm. Consequentially, 90% of water-leaving radiance at 412 nm originated from a layer (z90 no deeper than approximately 1.0 m. With water increasingly attenuating light at longer wavelengths, a green peak in light penetration and reflectance is always present in these waters, with z90 up to 3.0-3.5 m depth, whereas z90 only exceeds 5 m at biomass < 5 mg Chla m-3. High absorption combined with a weakly scattering particle population (despite median phytoplankton biomass of 14.1 and 4.3 mg Chla m-3 in spring and summer samples, respectively, characterize this sea as a dark water body for which dedicated or exceptionally robust remote sensing techniques are required. Seasonal and regional optical-biogeochemical models, data distributions, and an extensive set of simulated remote-sensing reflectance spectra for testing of remote sensing

  15. Contrasting seasonality in optical-biogeochemical properties of the Baltic Sea

    Science.gov (United States)

    Ylöstalo, Pasi; Kallio, Kari Y.; Spilling, Kristian; Kutser, Tiit

    2017-01-01

    Optical-biogeochemical relationships of particulate and dissolved organic matter are presented in support of remote sensing of the Baltic Sea pelagic. This system exhibits strong seasonality in phytoplankton community composition and wide gradients of chromophoric dissolved organic matter (CDOM), properties which are poorly handled by existing remote sensing algorithms. Absorption and scattering properties of particulate matter reflected the seasonality in biological (phytoplankton succession) and physical (thermal stratification) processes. Inherent optical properties showed much wider variability when normalized to the chlorophyll-a concentration compared to normalization to either total suspended matter dry weight or particulate organic carbon. The particle population had the largest optical variability in summer and was dominated by organic matter in both seasons. The geographic variability of CDOM and relationships with dissolved organic carbon (DOC) are also presented. CDOM dominated light absorption at blue wavelengths, contributing 81% (median) of the absorption by all water constituents at 400 nm and 63% at 442 nm. Consequentially, 90% of water-leaving radiance at 412 nm originated from a layer (z90) no deeper than approximately 1.0 m. With water increasingly attenuating light at longer wavelengths, a green peak in light penetration and reflectance is always present in these waters, with z90 up to 3.0–3.5 m depth, whereas z90 only exceeds 5 m at biomass < 5 mg Chla m-3. High absorption combined with a weakly scattering particle population (despite median phytoplankton biomass of 14.1 and 4.3 mg Chla m-3 in spring and summer samples, respectively), characterize this sea as a dark water body for which dedicated or exceptionally robust remote sensing techniques are required. Seasonal and regional optical-biogeochemical models, data distributions, and an extensive set of simulated remote-sensing reflectance spectra for testing of remote sensing algorithms

  16. Combined effects of hydrologic alteration and cyprinid fish in mediating biogeochemical processes in a Mediterranean stream.

    Science.gov (United States)

    Rubio-Gracia, Francesc; Almeida, David; Bonet, Berta; Casals, Frederic; Espinosa, Carmen; Flecker, Alexander S; García-Berthou, Emili; Martí, Eugènia; Tuulaikhuu, Baigal-Amar; Vila-Gispert, Anna; Zamora, Lluis; Guasch, Helena

    2017-12-01

    Flow regimes are important drivers of both stream community and biogeochemical processes. However, the interplay between community and biogeochemical responses under different flow regimes in streams is less understood. In this study, we investigated the structural and functional responses of periphyton and macroinvertebrates to different densities of the Mediterranean barbel (Barbus meridionalis, Cyprinidae) in two stream reaches differing in flow regime. The study was conducted in Llémena Stream, a small calcareous Mediterranean stream with high nutrient levels. We selected a reach with permanent flow (permanent reach) and another subjected to flow regulation (regulated reach) with periods of flow intermittency. At each reach, we used in situ cages to generate 3 levels of fish density. Cages with 10 barbels were used to simulate high fish density (>7indm -2 ); cages with open sides were used as controls (i.e. exposed to actual fish densities of each stream reach) thus having low fish density; and those with no fish were used to simulate the disappearance of fish that occurs with stream drying. Differences in fish density did not cause significant changes in periphyton biomass and macroinvertebrate density. However, phosphate uptake by periphyton was enhanced in treatments lacking fish in the regulated reach with intermittent flow but not in the permanent reach, suggesting that hydrologic alteration hampers the ability of biotic communities to compensate for the absence of fish. This study indicates that fish density can mediate the effects of anthropogenic alterations such as flow intermittence derived from hydrologic regulation on stream benthic communities and associated biogeochemical processes, at least in eutrophic streams. Copyright © 2017. Published by Elsevier B.V.

  17. Dynamic biogeochemical provinces in the global ocean

    Science.gov (United States)

    Reygondeau, Gabriel; Longhurst, Alan; Martinez, Elodie; Beaugrand, Gregory; Antoine, David; Maury, Olivier

    2013-12-01

    In recent decades, it has been found useful to partition the pelagic environment using the concept of biogeochemical provinces, or BGCPs, within each of which it is assumed that environmental conditions are distinguishable and unique at global scale. The boundaries between provinces respond to features of physical oceanography and, ideally, should follow seasonal and interannual changes in ocean dynamics. But this ideal has not been fulfilled except for small regions of the oceans. Moreover, BGCPs have been used only as static entities having boundaries that were originally established to compute global primary production. In the present study, a new statistical methodology based on non-parametric procedures is implemented to capture the environmental characteristics within 56 BGCPs. Four main environmental parameters (bathymetry, chlorophyll a concentration, surface temperature, and salinity) are used to infer the spatial distribution of each BGCP over 1997-2007. The resulting dynamic partition allows us to integrate changes in the distribution of BGCPs at seasonal and interannual timescales, and so introduces the possibility of detecting spatial shifts in environmental conditions.

  18. SABIO-RK: A data warehouse for biochemical reactions and their kinetics

    Directory of Open Access Journals (Sweden)

    Krebs Olga

    2007-03-01

    Full Text Available Systems biology is an emerging field that aims at obtaining a system-level understanding of biological processes. The modelling and simulation of networks of biochemical reactions have great and promising application potential but require reliable kinetic data. In order to support the systems biology community with such data we have developed SABIO-RK (System for the Analysis of Biochemical Pathways - Reaction Kinetics, a curated database with information about biochemical reactions and their kinetic properties, which allows researchers to obtain and compare kinetic data and to integrate them into models of biochemical networks. SABIO-RK is freely available for academic use at http://sabio.villa-bosch.de/SABIORK/.

  19. Creation and perturbation of planar networks of chemical oscillators

    Science.gov (United States)

    Tompkins, Nathan; Cambria, Matthew Carl; Wang, Adam L.; Heymann, Michael; Fraden, Seth

    2015-01-01

    Methods for creating custom planar networks of diffusively coupled chemical oscillators and perturbing individual oscillators within the network are presented. The oscillators consist of the Belousov-Zhabotinsky (BZ) reaction contained in an emulsion. Networks of drops of the BZ reaction are created with either Dirichlet (constant-concentration) or Neumann (no-flux) boundary conditions in a custom planar configuration using programmable illumination for the perturbations. The differences between the observed network dynamics for each boundary condition are described. Using light, we demonstrate the ability to control the initial conditions of the network and to cause individual oscillators within the network to undergo sustained period elongation or a one-time phase delay. PMID:26117136

  20. Structure of peat soils and implications for biogeochemical processes and hydrological flow

    Science.gov (United States)

    Rezanezhad, F.; McCarter, C. P. R.; Gharedaghloo, B.; Kleimeier, C.; Milojevic, T.; Liu, H.; Weber, T. K. D.; Price, J. S.; Quinton, W. L.; Lenartz, B.; Van Cappellen, P.

    2017-12-01

    Permafrost peatlands contain globally important amounts of soil organic carbon and play major roles in global water, nutrient and biogeochemical cycles. The structure of peatland soils (i.e., peat) are highly complex with unique physical and hydraulic properties; where significant, and only partially reversible, shrinkage occurs during dewatering (including water table fluctuations), compression and/or decomposition. These distinct physical and hydraulic properties controls water flow, which in turn affect reactive and non-reactive solute transport (such as, sorption or degradation) and biogeochemical functions. Additionally, peat further attenuates solute migration through molecular diffusion into the inactive pores of Sphagnum dominated peat. These slow, diffusion-limited solute exchanges between the pore regions may give rise to pore-scale chemical gradients and heterogeneous distributions of microbial habitats and activity in peat soils. Permafrost peat plateaus have the same essential subsurface characteristics as other widely organic soil-covered peatlands, where the hydraulic conductivity is related to the degree of decomposition and soil compression. Increasing levels of decomposition correspond with a reduction of effective pore diameter and consequently restrict water and solute flow (by several orders of magnitude in hydraulic conductivity between the ground surface and a depth of 50 cm). In this presentation, we present the current knowledge of key physical and hydraulic properties related to the structure of globally available peat soils and discuss their implications for water storage, flow and the migration of solutes.

  1. Hierarchical analysis of dependency in metabolic networks.

    Science.gov (United States)

    Gagneur, Julien; Jackson, David B; Casari, Georg

    2003-05-22

    Elucidation of metabolic networks for an increasing number of organisms reveals that even small networks can contain thousands of reactions and chemical species. The intimate connectivity between components complicates their decomposition into biologically meaningful sub-networks. Moreover, traditional higher-order representations of metabolic networks as metabolic pathways, suffers from the lack of rigorous definition, yielding pathways of disparate content and size. We introduce a hierarchical representation that emphasizes the gross organization of metabolic networks in largely independent pathways and sub-systems at several levels of independence. The approach highlights the coupling of different pathways and the shared compounds responsible for those couplings. By assessing our results on Escherichia coli (E.coli metabolic reactions, Genetic Circuits Research Group, University of California, San Diego, http://gcrg.ucsd.edu/organisms/ecoli.html, 'model v 1.01. reactions') against accepted biochemical annotations, we provide the first systematic synopsis of an organism's metabolism. Comparison with operons of E.coli shows that low-level clusters are reflected in genome organization and gene regulation. Source code, data sets and supplementary information are available at http://www.mas.ecp.fr/labo/equipe/gagneur/hierarchy/hierarchy.html

  2. Metabolite coupling in genome-scale metabolic networks

    Directory of Open Access Journals (Sweden)

    Palsson Bernhard Ø

    2006-03-01

    Full Text Available Abstract Background Biochemically detailed stoichiometric matrices have now been reconstructed for various bacteria, yeast, and for the human cardiac mitochondrion based on genomic and proteomic data. These networks have been manually curated based on legacy data and elementally and charge balanced. Comparative analysis of these well curated networks is now possible. Pairs of metabolites often appear together in several network reactions, linking them topologically. This co-occurrence of pairs of metabolites in metabolic reactions is termed herein "metabolite coupling." These metabolite pairs can be directly computed from the stoichiometric matrix, S. Metabolite coupling is derived from the matrix ŜŜT, whose off-diagonal elements indicate the number of reactions in which any two metabolites participate together, where Ŝ is the binary form of S. Results Metabolite coupling in the studied networks was found to be dominated by a relatively small group of highly interacting pairs of metabolites. As would be expected, metabolites with high individual metabolite connectivity also tended to be those with the highest metabolite coupling, as the most connected metabolites couple more often. For metabolite pairs that are not highly coupled, we show that the number of reactions a pair of metabolites shares across a metabolic network closely approximates a line on a log-log scale. We also show that the preferential coupling of two metabolites with each other is spread across the spectrum of metabolites and is not unique to the most connected metabolites. We provide a measure for determining which metabolite pairs couple more often than would be expected based on their individual connectivity in the network and show that these metabolites often derive their principal biological functions from existing in pairs. Thus, analysis of metabolite coupling provides information beyond that which is found from studying the individual connectivity of individual

  3. Biogeochemical cycles and biodiversity as key drivers of ecosystem services provided by soils

    Science.gov (United States)

    Smith, P.; Cotrufo, M. F.; Rumpel, C.; Paustian, K.; Kuikman, P. J.; Elliott, J. A.; McDowell, R.; Griffiths, R. I.; Asakawa, S.; Bustamante, M.; House, J. I.; Sobocká, J.; Harper, R.; Pan, G.; West, P. C.; Gerber, J. S.; Clark, J. M.; Adhya, T.; Scholes, R. J.; Scholes, M. C.

    2015-06-01

    Soils play a pivotal role in major global biogeochemical cycles (carbon, nutrient and water), while hosting the largest diversity of organisms on land. Because of this, soils deliver fundamental ecosystem services, and management to change a soil process in support of one ecosystem service can either provide co-benefits to other services or can result in trade-offs. In this critical review, we report the state-of-the-art understanding concerning the biogeochemical cycles and biodiversity in soil, and relate these to the provisioning, regulating, supporting and cultural ecosystem services which they underpin. We then outline key knowledge gaps and research challenges, before providing recommendations for management activities to support the continued delivery of ecosystem services from soils. We conclude that although there are knowledge gaps that require further research, enough is known to start improving soils globally. The main challenge is in finding ways to share knowledge with soil managers and policy-makers, so that best-practice management can be implemented. A key element of this knowledge sharing must be in raising awareness of the multiple ecosystem services underpinned by soils, and the natural capital they provide. The International Year of Soils in 2015 presents the perfect opportunity to begin a step-change in how we harness scientific knowledge to bring about more sustainable use of soils for a secure global society.

  4. Biogeochemical impacts of wildfires over four millennia in a Rocky Mountain subalpine watershed.

    Science.gov (United States)

    Dunnette, Paul V; Higuera, Philip E; McLauchlan, Kendra K; Derr, Kelly M; Briles, Christy E; Keefe, Margaret H

    2014-08-01

    Wildfires can significantly alter forest carbon (C) storage and nitrogen (N) availability, but the long-term biogeochemical legacy of wildfires is poorly understood. We obtained a lake-sediment record of fire and biogeochemistry from a subalpine forest in Colorado, USA, to examine the nature, magnitude, and duration of decadal-scale, fire-induced ecosystem change over the past c. 4250 yr. The high-resolution record contained 34 fires, including 13 high-severity events within the watershed. High-severity fires were followed by increased sedimentary N stable isotope ratios (δ15N) and bulk density, and decreased C and N concentrations--reflecting forest floor destruction, terrestrial C and N losses, and erosion. Sustained low sediment C : N c. 20-50 yr post-fire indicates reduced terrestrial organic matter subsidies to the lake. Low sedimentary δ15N c. 50-70 yr post-fire, coincident with C and N recovery, suggests diminishing terrestrial N availability during stand development. The magnitude of post-fire changes generally scaled directly with inferred fire severity. Our results support modern studies of forest successional C and N accumulation and indicate pronounced, long-lasting biogeochemical impacts of wildfires in subalpine forests. However, even repeated high-severity fires over millennia probably did not deplete C or N stocks, because centuries between high-severity fires allowed for sufficient biomass recovery. © 2014 The Authors. New Phytologist © 2014 New Phytologist Trust.

  5. Reply to 'Comment on kinetic modeling of microbially-driven redox chemistry of subsurface environments: coupling transport, microbial metabolism and geochemistry' by J. Griffioen

    Science.gov (United States)

    Hunter, K. S.; Van Cappellen, P.

    2000-01-01

    Our paper, 'Kinetic modeling of microbially-driven redox chemistry of subsurface environments: coupling transport, microbial metabolism and geochemistry' (Hunter et al., 1998), presents a theoretical exploration of biogeochemical reaction networks and their importance to the biogeochemistry of groundwater systems. As with any other model, the kinetic reaction-transport model developed in our paper includes only a subset of all physically, biologically and chemically relevant processes in subsurface environments. It considers aquifer systems where the primary energy source driving microbial activity is the degradation of organic matter. In addition to the primary biodegradation pathways of organic matter (i.e. respiration and fermentation), the redox chemistry of groundwaters is also affected by reactions not directly involving organic matter oxidation. We refer to the latter as secondary reactions. By including secondary redox reactions which consume reduced reaction products (e.g., Mn2+, FeS, H2S), and in the process compete with microbial heterotrophic populations for available oxidants (i.e. O2, NO3-, Mn(IV), Fe(III), SO42-), we predict spatio-temporal distributions of microbial activity which differ significantly from those of models which consider only the biodegradation reactions. That is, the secondary reactions have a significant impact on the distributions of the rates of heterotrophic and chemolithotrophic metabolic pathways. We further show that secondary redox reactions, as well as non-redox reactions, significantly influence the acid-base chemistry of groundwaters. The distributions of dissolved inorganic redox species along flowpaths, however, are similar in simulations with and without secondary reactions (see Figs. 3(b) and 7(b) in Hunter et al., 1998), indicating that very different biogeochemical reaction dynamics may lead to essentially the same chemical redox zonation of a groundwater system.

  6. Modeling of uncertainties in biochemical reactions.

    Science.gov (United States)

    Mišković, Ljubiša; Hatzimanikatis, Vassily

    2011-02-01

    Mathematical modeling is an indispensable tool for research and development in biotechnology and bioengineering. The formulation of kinetic models of biochemical networks depends on knowledge of the kinetic properties of the enzymes of the individual reactions. However, kinetic data acquired from experimental observations bring along uncertainties due to various experimental conditions and measurement methods. In this contribution, we propose a novel way to model the uncertainty in the enzyme kinetics and to predict quantitatively the responses of metabolic reactions to the changes in enzyme activities under uncertainty. The proposed methodology accounts explicitly for mechanistic properties of enzymes and physico-chemical and thermodynamic constraints, and is based on formalism from systems theory and metabolic control analysis. We achieve this by observing that kinetic responses of metabolic reactions depend: (i) on the distribution of the enzymes among their free form and all reactive states; (ii) on the equilibrium displacements of the overall reaction and that of the individual enzymatic steps; and (iii) on the net fluxes through the enzyme. Relying on this observation, we develop a novel, efficient Monte Carlo sampling procedure to generate all states within a metabolic reaction that satisfy imposed constrains. Thus, we derive the statistics of the expected responses of the metabolic reactions to changes in enzyme levels and activities, in the levels of metabolites, and in the values of the kinetic parameters. We present aspects of the proposed framework through an example of the fundamental three-step reversible enzymatic reaction mechanism. We demonstrate that the equilibrium displacements of the individual enzymatic steps have an important influence on kinetic responses of the enzyme. Furthermore, we derive the conditions that must be satisfied by a reversible three-step enzymatic reaction operating far away from the equilibrium in order to respond to

  7. Biogeochemical studies of wintering waterfowl in the Imperial and Sacramento Valleys

    Energy Technology Data Exchange (ETDEWEB)

    Koranda, J.J.; Stuart, M.; Thompson, S.; Conrado, C.

    1979-10-01

    Trace and major elemental composition were determined in the organs of wintering waterfowl in the Imperial and Sacramento Valleys of California, and in soils, sediments, and agricultural fertilizer that constitute the various sources of elements in the waterfowl. These data provide a biogeochemical baseline for waterfowl populations wintering in an area being developed for geothermal power. This baseline in the Imperial Valley is affected by soil and sediment composition, agricultural effluents in irrigation and stream water, and spent shot deposited by hunters in waterfowl habitats. The waterfowl acquire a set of trace elements from these sources and concentrations increase in their organs over the wintering period. Nickel, arsenic, selenium, bromine, and lead are the primary elements acquired from soil sources, agricultural effluents, and spent shot in the Imperial Valley. The assessment of effects from geothermal effluents on waterfowl populations in complex because there are large influxes of materials into the Imperial Valley ecosystem that contain trace elements, i.e., irrigation water, phosphatic fertilizers, pesticides, and lead shot. Multiple sources exist for many elements prominent in the expected geothermal effluents. The relationships between the two California valleys, the Imperial and Sacramento, are apparent in the trace element concentrations in the organs of waterfowl obtained in those two valleys. Arsenic is absent in the waterfowl organs obtained in the Sacramento Valley and relatively common in the Imperial Valley waterfowl. The effect of any release of geothermal effluent in the Imperial Valley waterfowl habitats will be difficult to describe because of the complexity of the biogeochemical baseline and the multiple sources of trace and major elements in the ecosystem.

  8. Porous Cross-Linked Polyimide-Urea Networks

    Science.gov (United States)

    Meador, Mary Ann B. (Inventor); Nguyen, Baochau N. (Inventor)

    2015-01-01

    Porous cross-linked polyimide-urea networks are provided. The networks comprise a subunit comprising two anhydride end-capped polyamic acid oligomers in direct connection via a urea linkage. The oligomers (a) each comprise a repeating unit of a dianhydride and a diamine and a terminal anhydride group and (b) are formulated with 2 to 15 of the repeating units. The subunit was formed by reaction of the diamine and a diisocyanate to form a diamine-urea linkage-diamine group, followed by reaction of the diamine-urea linkage-diamine group with the dianhydride and the diamine to form the subunit. The subunit has been cross-linked via a cross-linking agent, comprising three or more amine groups, at a balanced stoichiometry of the amine groups to the terminal anhydride groups. The subunit has been chemically imidized to yield the porous cross-linked polyimide-urea network. Also provided are wet gels, aerogels, and thin films comprising the networks, and methods of making the networks.

  9. Ecogenomics and potential biogeochemical impacts of globally abundant ocean viruses

    KAUST Repository

    Roux, Simon

    2016-05-12

    Ocean microbes drive biogeochemical cycling on a global scale. However, this cycling is constrained by viruses that affect community composition, metabolic activity, and evolutionary trajectories. Owing to challenges with the sampling and cultivation of viruses, genome-level viral diversity remains poorly described and grossly understudied, with less than 1% of observed surface-ocean viruses known. Here we assemble complete genomes and large genomic fragments from both surface-and deep-ocean viruses sampled during the Tara Oceans and Malaspina research expeditions, and analyse the resulting â global ocean virome\\' dataset to present a global map of abundant, double-stranded DNA viruses complete with genomic and ecological contexts. A total of 15,222 epipelagic and mesopelagic viral populations were identified, comprising 867 viral clusters (defined as approximately genus-level groups). This roughly triples the number of known ocean viral populations and doubles the number of candidate bacterial and archaeal virus genera, providing a near-complete sampling of epipelagic communities at both the population and viral-cluster level. We found that 38 of the 867 viral clusters were locally or globally abundant, together accounting for nearly half of the viral populations in any global ocean virome sample. While two-thirds of these clusters represent newly described viruses lacking any cultivated representative, most could be computationally linked to dominant, ecologically relevant microbial hosts. Moreover, we identified 243 viral-encoded auxiliary metabolic genes, of which only 95 were previously known. Deeper analyses of four of these auxiliary metabolic genes (dsrC, soxYZ, P-II (also known as glnB) and amoC) revealed that abundant viruses may directly manipulate sulfur and nitrogen cycling throughout the epipelagic ocean. This viral catalog and functional analyses provide a necessary foundation for the meaningful integration of viruses into ecosystem models where

  10. Ecogenomics and potential biogeochemical impacts of globally abundant ocean viruses

    KAUST Repository

    Roux, Simon; Brum, Jennifer R; Dutilh, Bas E.; Sunagawa, Shinichi; Duhaime, Melissa B; Loy, Alexander; Poulos, Bonnie T; Solonenko, Natalie; Lara, Elena; Poulain, Julie; Pesant, Stephane; Kandels-Lewis, Stefanie; Dimier, Celine; Picheral, Marc; Searson, Sarah; Cruaud, Corinne; Alberti, Adriana; Duarte, Carlos M.; Gasol, Josep M M; Vaque, Dolors; Bork, Peer; Acinas, Silvia G; Wincker, Patrick; Sullivan, Matthew B

    2016-01-01

    Ocean microbes drive biogeochemical cycling on a global scale. However, this cycling is constrained by viruses that affect community composition, metabolic activity, and evolutionary trajectories. Owing to challenges with the sampling and cultivation of viruses, genome-level viral diversity remains poorly described and grossly understudied, with less than 1% of observed surface-ocean viruses known. Here we assemble complete genomes and large genomic fragments from both surface-and deep-ocean viruses sampled during the Tara Oceans and Malaspina research expeditions, and analyse the resulting â global ocean virome' dataset to present a global map of abundant, double-stranded DNA viruses complete with genomic and ecological contexts. A total of 15,222 epipelagic and mesopelagic viral populations were identified, comprising 867 viral clusters (defined as approximately genus-level groups). This roughly triples the number of known ocean viral populations and doubles the number of candidate bacterial and archaeal virus genera, providing a near-complete sampling of epipelagic communities at both the population and viral-cluster level. We found that 38 of the 867 viral clusters were locally or globally abundant, together accounting for nearly half of the viral populations in any global ocean virome sample. While two-thirds of these clusters represent newly described viruses lacking any cultivated representative, most could be computationally linked to dominant, ecologically relevant microbial hosts. Moreover, we identified 243 viral-encoded auxiliary metabolic genes, of which only 95 were previously known. Deeper analyses of four of these auxiliary metabolic genes (dsrC, soxYZ, P-II (also known as glnB) and amoC) revealed that abundant viruses may directly manipulate sulfur and nitrogen cycling throughout the epipelagic ocean. This viral catalog and functional analyses provide a necessary foundation for the meaningful integration of viruses into ecosystem models where they

  11. Combination of Deep Recurrent Neural Networks and Conditional Random Fields for Extracting Adverse Drug Reactions from User Reviews.

    Science.gov (United States)

    Tutubalina, Elena; Nikolenko, Sergey

    2017-01-01

    Adverse drug reactions (ADRs) are an essential part of the analysis of drug use, measuring drug use benefits, and making policy decisions. Traditional channels for identifying ADRs are reliable but very slow and only produce a small amount of data. Text reviews, either on specialized web sites or in general-purpose social networks, may lead to a data source of unprecedented size, but identifying ADRs in free-form text is a challenging natural language processing problem. In this work, we propose a novel model for this problem, uniting recurrent neural architectures and conditional random fields. We evaluate our model with a comprehensive experimental study, showing improvements over state-of-the-art methods of ADR extraction.

  12. Combination of Deep Recurrent Neural Networks and Conditional Random Fields for Extracting Adverse Drug Reactions from User Reviews

    Directory of Open Access Journals (Sweden)

    Elena Tutubalina

    2017-01-01

    Full Text Available Adverse drug reactions (ADRs are an essential part of the analysis of drug use, measuring drug use benefits, and making policy decisions. Traditional channels for identifying ADRs are reliable but very slow and only produce a small amount of data. Text reviews, either on specialized web sites or in general-purpose social networks, may lead to a data source of unprecedented size, but identifying ADRs in free-form text is a challenging natural language processing problem. In this work, we propose a novel model for this problem, uniting recurrent neural architectures and conditional random fields. We evaluate our model with a comprehensive experimental study, showing improvements over state-of-the-art methods of ADR extraction.

  13. N-Doped Carbon Nanofibrous Network Derived from Bacterial Cellulose for the Loading of Pt Nanoparticles for Methanol Oxidation Reaction.

    Science.gov (United States)

    Yuan, Fanshu; Huang, Yang; Fan, Mengmeng; Chen, Chuntao; Qian, Jieshu; Hao, Qingli; Yang, Jiazhi; Sun, Dongping

    2018-02-06

    The large-scale, low-cost preparation of Pt-based catalysts with high activity and durability for the methanol oxidation reaction is still challenging. The key to achieving this aim is finding suitable supporting materials. In this paper, N-doped carbon nanofibrous networks are prepared by annealing a gel containing two inexpensive and ecofriendly precursors, that is, bacterial cellulose and urea, for the loading of Pt nanoparticles. An undoped analogue is also prepared for comparison. Meanwhile, the effect of the annealing temperature on the performance of the catalysts is evaluated. The results show that the N doping and higher annealing temperature can improve the electron conductivity of the catalyst and provide more active sites for the loading of ultrafine Pt nanoparticles with a narrow size distribution. The best catalyst exhibits a remarkably high electrocatalytic activity (627 mA mg -1 ), excellent poison tolerance, and high durability. This work demonstrates an ideal Pt supporting material for the methanol oxidation reaction. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. PRELIMINARY BIOGEOCHEMICAL DATA ON MICROBIAL CARBONATOGENESIS IN ANCIENT EXTREME ENVIRONMENTS (KESS-KESS MOUNDS, MOROCCO

    Directory of Open Access Journals (Sweden)

    ADRIANO GUIDO

    2013-03-01

    Full Text Available The Devonian Kess-Kess mounds, cropping out in the Hamar Laghdad Ridge (SE Morocco, provide a useful case-study for understanding the relationships between the microbial metabolic activities and micrite precipitation in an extreme environment. Very fine dark and white wrinkled laminae record microbial activity and the geochemistry of the organic matter allows the  characterization of the source organisms. The biogeochemical characterization of extracted organic matter was performed through the functional group analyses by FT-IR Spectroscopy. FT-IR parameters indicate a marine origin and low thermal evolution for the organic material. The organic matter is characterized by the presence of stretching ?C=C vibrations attributable to alkene and/or unsaturated carboxylic acids. Preliminary analysis with GC-MS provides evidence for an autochthonous (biogeochemical signatures of microbial carbonate precipitation in an ancient extreme environment may have implications in astrobiological research considering the recent discovery of carbonate deposits on Mars. 

  15. The Biogeochemical Response to Inter-decadal Atmospheric Forcing Across Watershed Scales in Canada's Subarctic

    Science.gov (United States)

    Spence, C.

    2016-12-01

    Rapid landscape changes in the circumpolar north have been documented, including degradation of permafrost and alteration of vegetation communities. These are widely expected to have profound impacts on the freshwater fluxes of solutes, carbon and nitrogen across the Arctic domain. However, there have been few attempts to document trends across the diversity of landscapes in the circumpolar north, mostly due to a dearth of long term data. Some of the fastest rates of warming over the last thirty years have occurred in Canada's Northwest Territories, so this region should already exhibit changes in aquatic chemistry. Observations of chemical loads in streams draining the ice-poor discontinuous permafrost subarctic Canadian Shield region were analyzed with the goal of determining how basins across scales have responded to changes in atmospheric forcing. Smaller streams, with much closer linkages to terrestrial processes, experienced a synchrony among hydrological and biogeochemical processes that enhanced chemical flux above that in their larger counterparts. This demonstrates that there are differences in resiliency and resistance across scales to climate change. These results highlight the importance of biogeochemical process understanding to properly explain and predict how chemical loading scales from headwaters to river mouths. This is important information if society is to properly adapt policies for effluent discharge, nearshore marine management, among others.

  16. Morphological, hydrological, biogeochemical and ecological changes and challenges in river restoration - the Thur River case study

    Science.gov (United States)

    Schirmer, M.; Luster, J.; Linde, N.; Perona, P.; Mitchell, E. A. D.; Barry, D. A.; Hollender, J.; Cirpka, O. A.; Schneider, P.; Vogt, T.; Radny, D.; Durisch-Kaiser, E.

    2014-06-01

    River restoration can enhance river dynamics, environmental heterogeneity and biodiversity, but the underlying processes governing the dynamic changes need to be understood to ensure that restoration projects meet their goals, and adverse effects are prevented. In particular, we need to comprehend how hydromorphological variability quantitatively relates to ecosystem functioning and services, biodiversity as well as ground- and surface water quality in restored river corridors. This involves (i) physical processes and structural properties, determining erosion and sedimentation, as well as solute and heat transport behavior in surface water and within the subsurface; (ii) biogeochemical processes and characteristics, including the turnover of nutrients and natural water constituents; and (iii) ecological processes and indicators related to biodiversity and ecological functioning. All these aspects are interlinked, requiring an interdisciplinary investigation approach. Here, we present an overview of the recently completed RECORD (REstored CORridor Dynamics) project in which we combined physical, chemical, and biological observations with modeling at a restored river corridor of the perialpine Thur River in Switzerland. Our results show that river restoration, beyond inducing morphologic changes that reshape the river bed and banks, triggered complex spatial patterns of bank infiltration, and affected habitat type, biotic communities and biogeochemical processes. We adopted an interdisciplinary approach of monitoring the continuing changes due to restoration measures to address the following questions: How stable is the morphological variability established by restoration? Does morphological variability guarantee an improvement in biodiversity? How does morphological variability affect biogeochemical transformations in the river corridor? What are some potential adverse effects of river restoration? How is river restoration influenced by catchment-scale hydraulics

  17. The two-layer geochemical structure of modern biogeochemical provinces and its significance for spatially adequate ecological evaluations and decisions

    Science.gov (United States)

    Korobova, Elena; Romanov, Sergey

    2014-05-01

    Contamination of the environment has reached such a scale that ecogeochemical situation in any area can be interpreted now as a result of the combined effect of natural and anthropogenic factors. The areas that appear uncomfortable for a long stay can have natural and anthropogenic genesis, but the spatial structure of such biogeochemical provinces is in any case formed of a combination of natural and technogenic fields of chemical elements. Features of structural organization and the difference in factors and specific time of their formation allow their separation on one hand and help in identification of areas with different ecological risks due to overlay of the two structures on the other. Geochemistry of soil cover reflects the long-term result of the naturally balanced biogeochemical cycles, therefore the soil geochemical maps of the undisturbed areas may serve the basis for evaluation of the natural geochemical background with due regard to the main factors of geochemical differentiation in biosphere. Purposeful and incidental technogenic concentrations and dispersions of chemical elements of specific (mainly mono- or polycentric) structure are also fixed in soils that serve as secondary sources of contamination of the vegetation cover and local food chains. Overlay of the two structures forms specific heterogeneity of modern biogeochemical provinces with different risk for particular groups of people, animals and plants adapted to specific natural geochemical background within particular concentration interval. The developed approach is believed to be helpful for biogeochemical regionalizing of modern biosphere (noosphere) and for spatially adequate ecogeochemical evaluation of the environment and landuse decisions. It allows production of a set of applied geochemical maps such as: 1) health risk due to chemical elements deficiency and technogenic contamination accounting of possible additive effects; 2) adequate soil fertilization and melioration with due

  18. A Bayesian approach to the evolution of metabolic networks on a phylogeny.

    Directory of Open Access Journals (Sweden)

    Aziz Mithani

    2010-08-01

    Full Text Available The availability of genomes of many closely related bacteria with diverse metabolic capabilities offers the possibility of tracing metabolic evolution on a phylogeny relating the genomes to understand the evolutionary processes and constraints that affect the evolution of metabolic networks. Using simple (independent loss/gain of reactions or complex (incorporating dependencies among reactions stochastic models of metabolic evolution, it is possible to study how metabolic networks evolve over time. Here, we describe a model that takes the reaction neighborhood into account when modeling metabolic evolution. The model also allows estimation of the strength of the neighborhood effect during the course of evolution. We present Gibbs samplers for sampling networks at the internal node of a phylogeny and for estimating the parameters of evolution over a phylogeny without exploring the whole search space by iteratively sampling from the conditional distributions of the internal networks and parameters. The samplers are used to estimate the parameters of evolution of metabolic networks of bacteria in the genus Pseudomonas and to infer the metabolic networks of the ancestral pseudomonads. The results suggest that pathway maps that are conserved across the Pseudomonas phylogeny have a stronger neighborhood structure than those which have a variable distribution of reactions across the phylogeny, and that some Pseudomonas lineages are going through genome reduction resulting in the loss of a number of reactions from their metabolic networks.

  19. A variational approach to moment-closure approximations for the kinetics of biomolecular reaction networks

    Science.gov (United States)

    Bronstein, Leo; Koeppl, Heinz

    2018-01-01

    Approximate solutions of the chemical master equation and the chemical Fokker-Planck equation are an important tool in the analysis of biomolecular reaction networks. Previous studies have highlighted a number of problems with the moment-closure approach used to obtain such approximations, calling it an ad hoc method. In this article, we give a new variational derivation of moment-closure equations which provides us with an intuitive understanding of their properties and failure modes and allows us to correct some of these problems. We use mixtures of product-Poisson distributions to obtain a flexible parametric family which solves the commonly observed problem of divergences at low system sizes. We also extend the recently introduced entropic matching approach to arbitrary ansatz distributions and Markov processes, demonstrating that it is a special case of variational moment closure. This provides us with a particularly principled approximation method. Finally, we extend the above approaches to cover the approximation of multi-time joint distributions, resulting in a viable alternative to process-level approximations which are often intractable.

  20. Tidal Marsh Outwelling of Dissolved Organic Matter and Resulting Temporal Variability in Coastal Water Optical and Biogeochemical Properties

    Science.gov (United States)

    Tzortziou, Maria; Neale, Patrick J.; Megonigal, J. Patrick; Butterworth, Megan; Jaffe, Rudolf; Yamashita, Youhei

    2010-01-01

    Coastal wetlands are highly dynamic environments at the land-ocean interface where human activities, short-term physical forcings and intense episodic events result in high biological and chemical variability. Long being recognized as among the most productive ecosystems in the world, tidally-influenced coastal marshes are hot spots of biogeochemical transformation and exchange. High temporal resolution observations that we performed in several marsh-estuarine systems of the Chesapeake Bay revealed significant variability in water optical and biogeochemical characteristics at hourly time scales, associated with tidally-driven hydrology. Water in the tidal creek draining each marsh was sampled every hour during several semi-diurnal tidal cycles using ISCO automated samplers. Measurements showed that water leaving the marsh during ebbing tide was consistently enriched in dissolved organic carbon (DOC), frequently by more than a factor of two, compared to water entering the marsh during flooding tide. Estimates of DOC fluxes showed a net DOC export from the marsh to the estuary during seasons of both low and high biomass of marsh vegetation. Chlorophyll amounts were typically lower in the water draining the marsh, compared to that entering the marsh during flooding tide, suggesting that marshes act as transformers of particulate to dissolved organic matter. Moreover, detailed optical and compositional analyses demonstrated that marshes are important sources of optically and chemically distinctive, relatively complex, high molecular weight, aromatic-rich and highly colored dissolved organic compounds. Compared to adjacent estuarine waters, marsh-exported colored dissolved organic matter (CDOM) was characterized by considerably stronger absorption (more than a factor of three in some cases), larger DOC-specific absorption, lower exponential spectral slope, larger fluorescence signal, lower fluorescence per unit absorbance, and higher fluorescence at visible wavelengths

  1. Small Moves, NUI. Small Moves: Beginning to Investigate Biogeochemical Exchange From the Seafloor to the Exterior of an Ice-Covered Ocean

    Science.gov (United States)

    German, C. R.; Boetius, A.

    2017-12-01

    We present results from two recent cruises, using the new Nereid Under Ice (NUI) vehicle aboard the FS Polarstern, in which we investigated biogeochemical fluxes from the deep seafloor of the Gakkel Ridge, an ultraslow spreading ridge that spans the ice-covered Arctic Ocean, and the mechanisms by which biogeochemical signals might be transferred from within the underlying ocean to the overlying Arctic ice. The scientific advances for this work progress hand in hand with technological capability. During a first cruise in 2014, our NUI-based investigations focused on photosynthetically-driven biogeochemical cycling in the uppermost water column and how to study such processes using in situ sensing immediately at and beneath the rough topography of the overlying ice-cover. For that work we relied entirely upon human-in-the-loop control of the vehicle via a single optical fiber light tether than provided real-time monitoring and control of the vehicle as it ranged laterally out under the ice up to 1km distant from the ship, conducting physical, geochemical and biological surveys. Instrumentation used for that work included multibeam mapping and imaging (digital still photographs and HD video), in situ spectroscopy to study light transmission through the ice and biogeochemical mapping of the ocean water column using a combination of CTD sensing, fluorometry and an in situ nitrate analyzer. Returning to the Arctic in 2016 we extended our exploration modes with NUI further, investigating for seafloor fluid flow at a shallow setting on the flanks of the Gakkel Ridge where the seabed rises from >4000m to movement of the ship (horizontal displacements of 1km or more) at the ice-covered ocean surface. While the existing NUI vehicle does not map directly to model payloads for future SLS missions to Europa or Enceladus it does provide for important small moves in the right direction.

  2. Lacustrine wetland in an agricultural catchment: nitrogen removal and related biogeochemical processes

    Directory of Open Access Journals (Sweden)

    R. Balestrini

    2008-03-01

    Full Text Available The role of specific catchment areas, such as the soil-river or lake interfaces, in removing or buffering the flux of N from terrestrial to aquatic ecosystems is globally recognized but the extreme variability of microbiological and hydrological processes make it difficult to predict the extent to which different wetlands function as buffer systems. In this paper we evaluate the degree to which biogeochemical processes in a lacustrine wetland are responsible for the nitrate removal from ground waters feeding Candia Lake (Northern Italy. A transect of 18 piezometers was installed perpendicular to the shoreline, in a sub-unit formed by 80 m of poplar plantation, close to a crop field and 30 m of reed swamp. The chemical analysis revealed a drastic NO3-N ground water depletion from the crop field to the lake, with concentrations decreasing from 15–18 mg N/l to the detection limit within the reeds. Patterns of Cl, SO42–, O2, NO2-N, HCO3 and DOC suggest that the metabolic activity of bacterial communities, based on the differential use of electron donors and acceptors in redox reactions is the key function of this system. The significant inverse relationship found between NO3-N and HCO3 is a valuable indicator of the denitrification activity. The pluviometric regime, the temperature, the organic carbon availability and the hydrogeomorphic properties are the main environmental factors affecting the N transformations in the studied lacustrine ecosystem.

  3. Influence of harvesting on biogeochemical exchange in sheetflow and soil processes in a eutrophic floodplain forest

    Science.gov (United States)

    B.G. Lockaby; R.G. Clawson; K. Flynn; Robert Rummer; S. Meadows; B Stokes; John A. Stanturf

    1997-01-01

    Floodplain forests contribute to the maintenance of water quality as a result of various biogeochemical transformations which occur within them. In particular, they can serve as sinks for nutrient run-off from adjacent uplands or as nutrient transformers as water moves downstream. However, little is known about the potential that land management activities may have for...

  4. Global biogeochemical cycle of vanadium.

    Science.gov (United States)

    Schlesinger, William H; Klein, Emily M; Vengosh, Avner

    2017-12-26

    Synthesizing published data, we provide a quantitative summary of the global biogeochemical cycle of vanadium (V), including both human-derived and natural fluxes. Through mining of V ores (130 × 10 9 g V/y) and extraction and combustion of fossil fuels (600 × 10 9 g V/y), humans are the predominant force in the geochemical cycle of V at Earth's surface. Human emissions of V to the atmosphere are now likely to exceed background emissions by as much as a factor of 1.7, and, presumably, we have altered the deposition of V from the atmosphere by a similar amount. Excessive V in air and water has potential, but poorly documented, consequences for human health. Much of the atmospheric flux probably derives from emissions from the combustion of fossil fuels, but the magnitude of this flux depends on the type of fuel, with relatively low emissions from coal and higher contributions from heavy crude oils, tar sands bitumen, and petroleum coke. Increasing interest in petroleum derived from unconventional deposits is likely to lead to greater emissions of V to the atmosphere in the near future. Our analysis further suggests that the flux of V in rivers has been incremented by about 15% from human activities. Overall, the budget of dissolved V in the oceans is remarkably well balanced-with about 40 × 10 9 g V/y to 50 × 10 9 g V/y inputs and outputs, and a mean residence time for dissolved V in seawater of about 130,000 y with respect to inputs from rivers.

  5. Coordinating standards and applications for optical water quality sensor networks

    Science.gov (United States)

    Bergamaschi, B.; Pellerin, B.

    2011-01-01

    Joint USGS-CUAHSI Workshop: In Situ Optical Water Quality Sensor Networks; Shepherdstown, West Virginia, 8-10 June 2011; Advanced in situ optical water quality sensors and new techniques for data analysis hold enormous promise for advancing scientific understanding of aquatic systems through measurements of important biogeochemical parameters at the time scales over which they vary. High-frequency and real-time water quality data also provide the opportunity for early warning of water quality deterioration, trend detection, and science-based decision support. However, developing networks of optical sensors in freshwater systems that report reliable and comparable data across and between sites remains a challenge to the research and monitoring community. To address this, the U.S. Geological Survey (USGS) and the Consortium of Universities for the Advancement of Hydrologic Science, Inc. (CUAHSI), convened a 3-day workshop to explore ways to coordinate development of standards and applications for optical sensors, as well as handling, storage, and analysis of the continuous data they produce.

  6. EXFOR Systems Manual Nuclear reaction Data Exchange Format

    International Nuclear Information System (INIS)

    McLane, V.

    2000-01-01

    EXFOR is an exchange format designed to allow transmission of nuclear reaction data between the members of the Nuclear Data Centers Network. This document has been written for use by the members of the Network and includes matters of procedure and protocol, as well as detailed rules for the compilation of data. Users may prefer to consult EXFOR Basics' for a brief description of the format

  7. EXFOR SYSTEMS MANUAL NUCLEAR REACTION DATA EXCHANGE FORMAT.

    Energy Technology Data Exchange (ETDEWEB)

    MCLANE,V.; NUCLEAR DATA CENTER NETWORK

    2000-05-19

    EXFOR is an exchange format designed to allow transmission of nuclear reaction data between the members of the Nuclear Data Centers Network. This document has been written for use by the members of the Network and includes matters of procedure and protocol, as well as detailed rules for the compilation of data. Users may prefer to consult EXFOR Basics' for a brief description of the format.

  8. Framework for network modularization and Bayesian network analysis to investigate the perturbed metabolic network

    Directory of Open Access Journals (Sweden)

    Kim Hyun

    2011-12-01

    Full Text Available Abstract Background Genome-scale metabolic network models have contributed to elucidating biological phenomena, and predicting gene targets to engineer for biotechnological applications. With their increasing importance, their precise network characterization has also been crucial for better understanding of the cellular physiology. Results We herein introduce a framework for network modularization and Bayesian network analysis (FMB to investigate organism’s metabolism under perturbation. FMB reveals direction of influences among metabolic modules, in which reactions with similar or positively correlated flux variation patterns are clustered, in response to specific perturbation using metabolic flux data. With metabolic flux data calculated by constraints-based flux analysis under both control and perturbation conditions, FMB, in essence, reveals the effects of specific perturbations on the biological system through network modularization and Bayesian network analysis at metabolic modular level. As a demonstration, this framework was applied to the genetically perturbed Escherichia coli metabolism, which is a lpdA gene knockout mutant, using its genome-scale metabolic network model. Conclusions After all, it provides alternative scenarios of metabolic flux distributions in response to the perturbation, which are complementary to the data obtained from conventionally available genome-wide high-throughput techniques or metabolic flux analysis.

  9. Framework for network modularization and Bayesian network analysis to investigate the perturbed metabolic network.

    Science.gov (United States)

    Kim, Hyun Uk; Kim, Tae Yong; Lee, Sang Yup

    2011-01-01

    Genome-scale metabolic network models have contributed to elucidating biological phenomena, and predicting gene targets to engineer for biotechnological applications. With their increasing importance, their precise network characterization has also been crucial for better understanding of the cellular physiology. We herein introduce a framework for network modularization and Bayesian network analysis (FMB) to investigate organism's metabolism under perturbation. FMB reveals direction of influences among metabolic modules, in which reactions with similar or positively correlated flux variation patterns are clustered, in response to specific perturbation using metabolic flux data. With metabolic flux data calculated by constraints-based flux analysis under both control and perturbation conditions, FMB, in essence, reveals the effects of specific perturbations on the biological system through network modularization and Bayesian network analysis at metabolic modular level. As a demonstration, this framework was applied to the genetically perturbed Escherichia coli metabolism, which is a lpdA gene knockout mutant, using its genome-scale metabolic network model. After all, it provides alternative scenarios of metabolic flux distributions in response to the perturbation, which are complementary to the data obtained from conventionally available genome-wide high-throughput techniques or metabolic flux analysis.

  10. Set-base dynamical parameter estimation and model invalidation for biochemical reaction networks.

    Science.gov (United States)

    Rumschinski, Philipp; Borchers, Steffen; Bosio, Sandro; Weismantel, Robert; Findeisen, Rolf

    2010-05-25

    Mathematical modeling and analysis have become, for the study of biological and cellular processes, an important complement to experimental research. However, the structural and quantitative knowledge available for such processes is frequently limited, and measurements are often subject to inherent and possibly large uncertainties. This results in competing model hypotheses, whose kinetic parameters may not be experimentally determinable. Discriminating among these alternatives and estimating their kinetic parameters is crucial to improve the understanding of the considered process, and to benefit from the analytical tools at hand. In this work we present a set-based framework that allows to discriminate between competing model hypotheses and to provide guaranteed outer estimates on the model parameters that are consistent with the (possibly sparse and uncertain) experimental measurements. This is obtained by means of exact proofs of model invalidity that exploit the polynomial/rational structure of biochemical reaction networks, and by making use of an efficient strategy to balance solution accuracy and computational effort. The practicability of our approach is illustrated with two case studies. The first study shows that our approach allows to conclusively rule out wrong model hypotheses. The second study focuses on parameter estimation, and shows that the proposed method allows to evaluate the global influence of measurement sparsity, uncertainty, and prior knowledge on the parameter estimates. This can help in designing further experiments leading to improved parameter estimates.

  11. Application of an Artificial Neural Network to the Prediction of OH Radical Reaction Rate Constants for Evaluating Global Warming Potential.

    Science.gov (United States)

    Allison, Thomas C

    2016-03-03

    Rate constants for reactions of chemical compounds with hydroxyl radical are a key quantity used in evaluating the global warming potential of a substance. Experimental determination of these rate constants is essential, but it can also be difficult and time-consuming to produce. High-level quantum chemistry predictions of the rate constant can suffer from the same issues. Therefore, it is valuable to devise estimation schemes that can give reasonable results on a variety of chemical compounds. In this article, the construction and training of an artificial neural network (ANN) for the prediction of rate constants at 298 K for reactions of hydroxyl radical with a diverse set of molecules is described. Input to the ANN consists of counts of the chemical bonds and bends present in the target molecule. The ANN is trained using 792 (•)OH reaction rate constants taken from the NIST Chemical Kinetics Database. The mean unsigned percent error (MUPE) for the training set is 12%, and the MUPE of the testing set is 51%. It is shown that the present methodology yields rate constants of reasonable accuracy for a diverse set of inputs. The results are compared to high-quality literature values and to another estimation scheme. This ANN methodology is expected to be of use in a wide range of applications for which (•)OH reaction rate constants are required. The model uses only information that can be gathered from a 2D representation of the molecule, making the present approach particularly appealing, especially for screening applications.

  12. Community Size Effects on Epidemic Spreading in Multiplex Social Networks

    OpenAIRE

    Liu, Ting; Li, Ping; Chen, Yan; Zhang, Jie

    2016-01-01

    The dynamical process of epidemic spreading has drawn much attention of the complex network community. In the network paradigm, diseases spread from one person to another through the social ties amongst the population. There are a variety of factors that govern the processes of disease spreading on the networks. A common but not negligible factor is people's reaction to the outbreak of epidemics. Such reaction can be related information dissemination or self-protection. In this work, we explo...

  13. Biogeochemical sensor performance in the SOCCOM profiling float array

    Science.gov (United States)

    Johnson, Kenneth S.; Plant, Joshua N.; Coletti, Luke J.; Jannasch, Hans W.; Sakamoto, Carole M.; Riser, Stephen C.; Swift, Dana D.; Williams, Nancy L.; Boss, Emmanuel; Haëntjens, Nils; Talley, Lynne D.; Sarmiento, Jorge L.

    2017-08-01

    The Southern Ocean Carbon and Climate Observations and Modeling (SOCCOM) program has begun deploying a large array of biogeochemical sensors on profiling floats in the Southern Ocean. As of February 2016, 86 floats have been deployed. Here the focus is on 56 floats with quality-controlled and adjusted data that have been in the water at least 6 months. The floats carry oxygen, nitrate, pH, chlorophyll fluorescence, and optical backscatter sensors. The raw data generated by these sensors can suffer from inaccurate initial calibrations and from sensor drift over time. Procedures to correct the data are defined. The initial accuracy of the adjusted concentrations is assessed by comparing the corrected data to laboratory measurements made on samples collected by a hydrographic cast with a rosette sampler at the float deployment station. The long-term accuracy of the corrected data is compared to the GLODAPv2 data set whenever a float made a profile within 20 km of a GLODAPv2 station. Based on these assessments, the fleet average oxygen data are accurate to 1 ± 1%, nitrate to within 0.5 ± 0.5 µmol kg-1, and pH to 0.005 ± 0.007, where the error limit is 1 standard deviation of the fleet data. The bio-optical measurements of chlorophyll fluorescence and optical backscatter are used to estimate chlorophyll a and particulate organic carbon concentration. The particulate organic carbon concentrations inferred from optical backscatter appear accurate to with 35 mg C m-3 or 20%, whichever is larger. Factors affecting the accuracy of the estimated chlorophyll a concentrations are evaluated.Plain Language SummaryThe ocean science community must move toward greater use of autonomous platforms and sensors if we are to extend our knowledge of the effects of climate driven change within the ocean. Essential to this shift in observing strategies is an understanding of the performance that can be obtained from biogeochemical sensors on platforms deployed for years and the

  14. Flux networks in metabolic graphs

    International Nuclear Information System (INIS)

    Warren, P B; Queiros, S M Duarte; Jones, J L

    2009-01-01

    A metabolic model can be represented as a bipartite graph comprising linked reaction and metabolite nodes. Here it is shown how a network of conserved fluxes can be assigned to the edges of such a graph by combining the reaction fluxes with a conserved metabolite property such as molecular weight. A similar flux network can be constructed by combining the primal and dual solutions to the linear programming problem that typically arises in constraint-based modelling. Such constructions may help with the visualization of flux distributions in complex metabolic networks. The analysis also explains the strong correlation observed between metabolite shadow prices (the dual linear programming variables) and conserved metabolite properties. The methods were applied to recent metabolic models for Escherichia coli, Saccharomyces cerevisiae and Methanosarcina barkeri. Detailed results are reported for E. coli; similar results were found for other organisms

  15. Atmospheric reaction systems as null-models to identify structural traces of evolution in metabolism.

    Directory of Open Access Journals (Sweden)

    Petter Holme

    Full Text Available The metabolism is the motor behind the biological complexity of an organism. One problem of characterizing its large-scale structure is that it is hard to know what to compare it to. All chemical reaction systems are shaped by the same physics that gives molecules their stability and affinity to react. These fundamental factors cannot be captured by standard null-models based on randomization. The unique property of organismal metabolism is that it is controlled, to some extent, by an enzymatic machinery that is subject to evolution. In this paper, we explore the possibility that reaction systems of planetary atmospheres can serve as a null-model against which we can define metabolic structure and trace the influence of evolution. We find that the two types of data can be distinguished by their respective degree distributions. This is especially clear when looking at the degree distribution of the reaction network (of reaction connected to each other if they involve the same molecular species. For the Earth's atmospheric network and the human metabolic network, we look into more detail for an underlying explanation of this deviation. However, we cannot pinpoint a single cause of the difference, rather there are several concurrent factors. By examining quantities relating to the modular-functional organization of the metabolism, we confirm that metabolic networks have a more complex modular organization than the atmospheric networks, but not much more. We interpret the more variegated modular arrangement of metabolism as a trace of evolved functionality. On the other hand, it is quite remarkable how similar the structures of these two types of networks are, which emphasizes that the constraints from the chemical properties of the molecules has a larger influence in shaping the reaction system than does natural selection.

  16. Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

    International Nuclear Information System (INIS)

    Grama, Cornelia; Angulo, C.; Arnould, M.

    2000-01-01

    The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. we report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged-particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies, the theoretical predictions obtained in the framework of the Hauser-Feshbach model is used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (authors)

  17. Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

    International Nuclear Information System (INIS)

    Grama, Cornelia

    1999-01-01

    The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. We report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged -particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies the theoretical predictions obtained in the framework of the Hauser-Feshbach model are used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (author)

  18. Assessing the utility of frequency dependent nudging for reducing biases in biogeochemical models

    Science.gov (United States)

    Lagman, Karl B.; Fennel, Katja; Thompson, Keith R.; Bianucci, Laura

    2014-09-01

    Bias errors, resulting from inaccurate boundary and forcing conditions, incorrect model parameterization, etc. are a common problem in environmental models including biogeochemical ocean models. While it is important to correct bias errors wherever possible, it is unlikely that any environmental model will ever be entirely free of such errors. Hence, methods for bias reduction are necessary. A widely used technique for online bias reduction is nudging, where simulated fields are continuously forced toward observations or a climatology. Nudging is robust and easy to implement, but suppresses high-frequency variability and introduces artificial phase shifts. As a solution to this problem Thompson et al. (2006) introduced frequency dependent nudging where nudging occurs only in prescribed frequency bands, typically centered on the mean and the annual cycle. They showed this method to be effective for eddy resolving ocean circulation models. Here we add a stability term to the previous form of frequency dependent nudging which makes the method more robust for non-linear biological models. Then we assess the utility of frequency dependent nudging for biological models by first applying the method to a simple predator-prey model and then to a 1D ocean biogeochemical model. In both cases we only nudge in two frequency bands centered on the mean and the annual cycle, and then assess how well the variability in higher frequency bands is recovered. We evaluate the effectiveness of frequency dependent nudging in comparison to conventional nudging and find significant improvements with the former.

  19. Biogeochemical studies of technetium in marine and estuarine ecosystems. Progress report, 1 July 1980-31 July 1981

    International Nuclear Information System (INIS)

    Beasley, T.M.

    1981-01-01

    This report summarizes progress from July 1980 through July 1981 on studies dealing with the biogeochemical behavior of technetium in marine and estuarine ecosystems. While the duration of the research has been slightly over two years, the results of our experiments have substantially extended our understanding of the environmental behavior of Tc

  20. Reconstructing disturbances and their biogeochemical consequences over multiple timescales

    Science.gov (United States)

    McLauchlan, Kendra K.; Higuera, Philip E.; Gavin, Daniel G.; Perakis, Steven S.; Mack, Michelle C.; Alexander, Heather; Battles, John; Biondi, Franco; Buma, Brian; Colombaroli, Daniele; Enders, Sara K.; Engstrom, Daniel R.; Hu, Feng Sheng; Marlon, Jennifer R.; Marshall, John; McGlone, Matt; Morris, Jesse L.; Nave, Lucas E.; Shuman, Bryan; Smithwick, Erica A.H.; Urrego, Dunia H.; Wardle, David A.; Williams, Christopher J.; Williams, Joseph J.

    2014-01-01

    Ongoing changes in disturbance regimes are predicted to cause acute changes in ecosystem structure and function in the coming decades, but many aspects of these predictions are uncertain. A key challenge is to improve the predictability of postdisturbance biogeochemical trajectories at the ecosystem level. Ecosystem ecologists and paleoecologists have generated complementary data sets about disturbance (type, severity, frequency) and ecosystem response (net primary productivity, nutrient cycling) spanning decadal to millennial timescales. Here, we take the first steps toward a full integration of these data sets by reviewing how disturbances are reconstructed using dendrochronological and sedimentary archives and by summarizing the conceptual frameworks for carbon, nitrogen, and hydrologic responses to disturbances. Key research priorities include further development of paleoecological techniques that reconstruct both disturbances and terrestrial ecosystem dynamics. In addition, mechanistic detail from disturbance experiments, long-term observations, and chronosequences can help increase the understanding of ecosystem resilience.

  1. Reaction kinetics of irradiation prepolymerized MMA-PU IPN by 5DXC FTIR

    International Nuclear Information System (INIS)

    Wu Yiming; Zhang Zhiping; Luo Ning

    2000-01-01

    The reaction kinetics of irradiation-prepolymerized MMA-PU (polyether) IPNs have been studied by FTIR. The results indicate that the polymerization of each component in the IPN follows its normal distinct reaction mechanism with no mutual interference. Increasing the concentration of TMPTAM (crosslinking agent of PMMA) increased the formation rate of PMMA, while the formation rate of PU networks remained almost the same. Increasing the concentration of TMP (crosslinking agent of PU) increased the formation rate of PU, while the formation rate of PMMA networks decreased. The formation rate of PU was obviously faster than that of PMMA. A theory for the cage effect of the PU network has been proposed. (author)

  2. A comparative analysis to quantify the biogeochemical and biogeophysical cooling effects on climate of a white mustard cover crop

    Science.gov (United States)

    Ferlicoq, Morgan; Ceschia, Eric; Brut, Aurore; Tallec, Tiphaine; Carrer, Dominique; Pique, Gaetan; Ferroni, Nicole

    2017-04-01

    During the COP21, agriculture was recognised as a strategic sector and an opportunity to strengthen climate mitigation. In particular, the "4 per 1000" initiative relies upon solutions that refer to agro-ecology, conservation agriculture, … that could lead to increase carbon storage. Among those agro-ecology practices, including cover crops during fallow periods is considered as a fundamental agronomic lever for storing carbon. However, if biogeochemical benefits of cover-crops (CC) have already been addressed, their biogeophysical effects on climate have never been quantified and compared to biogeochemical effects. This comparative study (CC vs. bare soil), quantified and compared biogeochemical (including carbon storage) and biophysical effects (albedo and energy partitioning effect) of CC on climate. An experimental campaign was performed in 2013 in Southwest France, during the fallow period following a winter-wheat crop (and before a maize). The experimental plot was divided in two: the northern part was maintained in bare soil (BS) while white-mustard (WM) was grown during 3-months on the southern part. On each subplot, continuous measurements of CO2, latent and sensible fluxes (by eddy covariance) and solar radiation were acquired. Also, N2O emissions were measured by means of automatic chambers on each subplots. Moreover, by using a Life-Cycle-Analysis approach, each component of the greenhouse gas budget (GHGB) was quantified for each subplot, including emissions associated to field operations (FO). To quantify the albedo induced radiative forcing (RFα) caused by the white-mustard, the bare soil subplot was used as a reference state (IPCC, 2007). Finally, the net radiative forcing for each subplot was calculated as the sum of biogeochemical and biogeophysical (albedo effect) radiative forcing. The white-mustard allowed a net CO2 fixation of 63 g C-eq.m-2, corresponding to 20% of the net annual CO2 flux that year (-332 g C-eq.m-2). Through the WM seeds

  3. Multi-scale simulation of reaction-diffusion systems

    NARCIS (Netherlands)

    Vijaykumar, A.

    2017-01-01

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function

  4. Stochastic simulation of enzyme-catalyzed reactions with disparate timescales.

    Science.gov (United States)

    Barik, Debashis; Paul, Mark R; Baumann, William T; Cao, Yang; Tyson, John J

    2008-10-01

    Many physiological characteristics of living cells are regulated by protein interaction networks. Because the total numbers of these protein species can be small, molecular noise can have significant effects on the dynamical properties of a regulatory network. Computing these stochastic effects is made difficult by the large timescale separations typical of protein interactions (e.g., complex formation may occur in fractions of a second, whereas catalytic conversions may take minutes). Exact stochastic simulation may be very inefficient under these circumstances, and methods for speeding up the simulation without sacrificing accuracy have been widely studied. We show that the "total quasi-steady-state approximation" for enzyme-catalyzed reactions provides a useful framework for efficient and accurate stochastic simulations. The method is applied to three examples: a simple enzyme-catalyzed reaction where enzyme and substrate have comparable abundances, a Goldbeter-Koshland switch, where a kinase and phosphatase regulate the phosphorylation state of a common substrate, and coupled Goldbeter-Koshland switches that exhibit bistability. Simulations based on the total quasi-steady-state approximation accurately capture the steady-state probability distributions of all components of these reaction networks. In many respects, the approximation also faithfully reproduces time-dependent aspects of the fluctuations. The method is accurate even under conditions of poor timescale separation.

  5. Carbon and Nitrogen in the Lower Basin of the Paraíba do Sul River, Southeastern Brazil: Element fluxes and biogeochemical processes

    Directory of Open Access Journals (Sweden)

    Luiz Antonio Martinelli

    2011-08-01

    Full Text Available The study was conducted in the lower basin of the Paraíba do Sul River (PSR, in which 57,000 km2 of the basin is located in the Brazilian states of São Paulo, Minas Gerais and Rio de Janeiro. We proposed to identify the main sources of C and N fluxes in the PSR waters, to evaluate biogeochemical processes in the watershed, and to estimate C and N riverine loads to the Atlantic Ocean in the context of the sugarcane plantation expansion for ethanol production. Riverine water samples were collected at seven stations along 12 months. Physicochemical and limnological parameters, as well as discharge, were measured together with organic and inorganic C and N species in the dissolved and suspended particulate material. C and N concentrations in bed fluvial sediments, and suspended particulate material were measured, and their elemental ([C:N]a and isotopic (δ13C compositions were compared with the [C:N]a and δ13C of the following sources: riparian soils, insular flooded soils, aquatic macrophytes, phytoplankton, pasture grass, sugarcane, sugarcane byproducts, and forest litterfall. Temporal patterns in the physicochemical and limnological environment were correlated to discharge. It also was observed that sugar cane production can increase riverine C and N fluxes. Riparian soils inputs were larger than insular soils, which was likely to act as a biogeochemical barrier. Effects of the macrophytes on riverine C and N were unclear, as well as urban sewage disposal effects. Although the PSR loads represented a very small percentage of the fluvial input to global biogeochemical cycles, we suggest that this and other medium sized watersheds in Eastern and Southeastern South America can be significant contributors to the continental biogeochemical riverine loads to the ocean, if their loads are considered together.

  6. The Seasonal Cycle of Carbon in the Southern Pacific Ocean Observed from Biogeochemical Profiling Floats

    Science.gov (United States)

    Sarmiento, J. L.; Gray, A. R.; Johnson, K. S.; Carter, B.; Riser, S.; Talley, L. D.; Williams, N. L.

    2016-02-01

    The Southern Ocean is thought to play an important role in the ocean-atmosphere exchange of carbon dioxide and the uptake of anthropogenic carbon dioxide. However, the total number of observations of the carbonate system in this region is small and heavily biased towards the summer. Here we present 1.5 years of biogeochemical measurements, including pH, oxygen, and nitrate, collected by 11 autonomous profiling floats deployed in the Pacific sector of the Southern Ocean in April 2014. These floats sampled a variety of oceanographic regimes ranging from the seasonally ice-covered zone to the subtropical gyre. Using an algorithm trained with bottle measurements, alkalinity is estimated from salinity, temperature, and oxygen and then used together with the measured pH to calculate total carbon dioxide and pCO2 in the upper 1500 dbar. The seasonal cycle in the biogeochemical quantities is examined, and the factors governing pCO2 in the surface waters are analyzed. The mechanisms driving the seasonal cycle of carbon are further investigated by computing budgets of heat, carbon, and nitrogen in the mixed layer. Comparing the different regimes sampled by the floats demonstrates the complex and variable nature of the carbon cycle in the Southern Ocean.

  7. Controlled experiments of hillslope co-evolution at the Biosphere 2 Landscape Evolution Observatory: toward prediction of coupled hydrological, biogeochemical, and ecological change

    Science.gov (United States)

    Volkmann, T. H. M.; Sengupta, A.; Pangle, L.; Abramson, N.; Barron-Gafford, G.; Breshears, D. D.; Bugaj, A.; Chorover, J.; Dontsova, K.; Durcik, M.; Ferre, T. P. A.; Harman, C. J.; Hunt, E.; Huxman, T. E.; Kim, M.; Maier, R. M.; Matos, K.; Alves Meira Neto, A.; Meredith, L. K.; Monson, R. K.; Niu, G. Y.; Pelletier, J. D.; Rasmussen, C.; Ruiz, J.; Saleska, S. R.; Schaap, M. G.; Sibayan, M.; Tuller, M.; Van Haren, J. L. M.; Wang, Y.; Zeng, X.; Troch, P. A.

    2017-12-01

    Understanding the process interactions and feedbacks among water, microbes, plants, and porous geological media is crucial for improving predictions of the response of Earth's critical zone to future climatic conditions. However, the integrated co-evolution of landscapes under change is notoriously difficult to investigate. Laboratory studies are typically limited in spatial and temporal scale, while field studies lack observational density and control. To bridge the gap between controlled lab and uncontrolled field studies, the University of Arizona - Biosphere 2 built a macrocosm experiment of unprecedented scale: the Landscape Evolution Observatory (LEO). LEO consists of three replicated, 330-m2 hillslope landscapes inside a 5000-m2 environmentally controlled facility. The engineered landscapes contain 1-m depth of basaltic tephra ground to homogenous loamy sand that will undergo physical, chemical, and mineralogical changes over many years. Each landscape contains a dense sensor network capable of resolving water, carbon, and energy cycling processes at sub-meter to whole-landscape scale. Embedded sampling devices allow for quantification of biogeochemical processes, and facilitate the use of chemical tracers applied with the artificial rainfall. LEO is now fully operational and intensive forcing experiments have been launched. While operating the massive infrastructure poses significant challenges, LEO has demonstrated the capacity of tracking multi-scale matter and energy fluxes at a level of detail impossible in field experiments. Initial sensor, sampler, and restricted soil coring data are already providing insights into the tight linkages between water flow, weathering, and (micro-) biological community development during incipient landscape evolution. Over the years to come, these interacting processes are anticipated to drive the model systems to increasingly complex states, potentially perturbed by changes in climatic forcing. By intensively monitoring

  8. Enhanced biogeochemical cycling and subsequent reduction of hydraulic conductivity associated with soil-layer interfaces in the vadose zone

    Science.gov (United States)

    Hansen, David J.; McGuire, Jennifer T.; Mohanty, Binayak P.

    2013-01-01

    Biogeochemical dynamics in the vadose zone are poorly understood due to the transient nature of chemical and hydrologic conditions, but are nonetheless critical to understanding chemical fate and transport. This study explored the effects of a soil layer on linked geochemical, hydrological, and microbiological processes. Three laboratory soil columns were constructed: a homogenized medium-grained sand, a homogenized organic-rich loam, and a sand-over-loam layered column. Upward and downward infiltration of water was evaluated during experiments to simulate rising water table and rainfall events respectively. In-situ collocated probes measured soil water content, matric potential, and Eh while water samples collected from the same locations were analyzed for Br−, Cl−, NO3−, SO42−, NH4+, Fe2+, and total sulfide. Compared to homogenous columns, the presence of a soil layer altered the biogeochemistry and water flow of the system considerably. Enhanced biogeochemical cycling was observed in the layered column over the texturally homogeneous soil columns. Enumerations of iron and sulfate reducing bacteria showed 1-2 orders of magnitude greater community numbers in the layered column. Mineral and soil aggregate composites were most abundant near the soil-layer interface; the presence of which, likely contributed to an observed order-of-magnitude decrease in hydraulic conductivity. These findings show that quantifying coupled hydrologic-biogeochemical processes occurring at small-scale soil interfaces is critical to accurately describing and predicting chemical changes at the larger system scale. Findings also provide justification for considering soil layering in contaminant fate and transport models because of its potential to increase biodegradation and/or slow the rate of transport of contaminants. PMID:22031578

  9. Quantifying the Variability of CH4 Emissions from Pan-Arctic Lakes with Lake Biogeochemical and Landscape Evolution Models

    Science.gov (United States)

    Tan, Z.; Zhuang, Q.

    2014-12-01

    Recent studies in the arctic and subarctic show that CH4 emissions from pan-arctic lakes are playing much more significant roles in the regional carbon cycling than previously estimated. Permafrost thawing due to pronounced warming at northern high latitudes affects lake morphology, changing its CH4 emissions. Thermokarst can enlarge the extent of artic lakes, exposing stable ancient carbon buried in the permafrost zone for degradation and changing a previously known carbon sink to a large carbon source. In some areas, the thawing of subarctic discontinuous and isolated permafrost can diminish thermokarst lakes. To date, few models have considered these important hydrological and biogeochemical processes to provide adequate estimation of CH4 emissions from these lakes. To fill this gap, we have developed a process-based climate-sensitive lake biogeochemical model and a landscape evolution model, which have been applied to quantify the state and variability of CH4 emissions from this freshwater system. Site-level experiments show the models are capable to capture the spatial and temporal variability of CH4 emissions from lakes across Siberia and Alaska. With the lake biogeochemical model solely, we estimate that the magnitude of CH4 emissions from lakes is 13.2 Tg yr-1 in the north of 60 ºN at present, which is on the same order of CH4 emissions from northern high-latitude wetlands. The maximum increment is 11.8 Tg CH4 yr-1 by the end of the 21st century when the worst warming scenario is assumed. We expect the landscape evolution model will improve the existing estimates.

  10. The significance of biogeochemical cycles of macro- and microelements in connection with man-made evolution of the living matter

    International Nuclear Information System (INIS)

    Ermakov, V.V.

    2008-01-01

    Biogeochemistry as an integrated science studying the elemental composition of the living matter and its role in migration, transformation, accumulation of chemical elements and their compounds in the biosphere, has again become the leading scientific branch highlighting the man-made evolution of the planet and the pathways of interaction between the man and environment. Nowadays the central problem of biogeochemistry as science about the biosphere is that of pollution of the different taxons of the biosphere. In the most case man-made factors effect on the different organisms and the flow of chemical elements changing their local, regional and global biogeochemical cycles. The concept of balance of O 2 , CO 2 and H 2 O as general condition of the sustained development of the biosphere is considered. The questions of biological rhythms, appearance of microelementhoses and modern systemic biogeochemical methodology of assessment of taxons of the biosphere are considered too

  11. A mixed-integer linear programming approach to the reduction of genome-scale metabolic networks.

    Science.gov (United States)

    Röhl, Annika; Bockmayr, Alexander

    2017-01-03

    Constraint-based analysis has become a widely used method to study metabolic networks. While some of the associated algorithms can be applied to genome-scale network reconstructions with several thousands of reactions, others are limited to small or medium-sized models. In 2015, Erdrich et al. introduced a method called NetworkReducer, which reduces large metabolic networks to smaller subnetworks, while preserving a set of biological requirements that can be specified by the user. Already in 2001, Burgard et al. developed a mixed-integer linear programming (MILP) approach for computing minimal reaction sets under a given growth requirement. Here we present an MILP approach for computing minimum subnetworks with the given properties. The minimality (with respect to the number of active reactions) is not guaranteed by NetworkReducer, while the method by Burgard et al. does not allow specifying the different biological requirements. Our procedure is about 5-10 times faster than NetworkReducer and can enumerate all minimum subnetworks in case there exist several ones. This allows identifying common reactions that are present in all subnetworks, and reactions appearing in alternative pathways. Applying complex analysis methods to genome-scale metabolic networks is often not possible in practice. Thus it may become necessary to reduce the size of the network while keeping important functionalities. We propose a MILP solution to this problem. Compared to previous work, our approach is more efficient and allows computing not only one, but even all minimum subnetworks satisfying the required properties.

  12. Autonomous Gliders Observed Physical and Biogeochemical Interplay at Submesoscale during Deep Convection in the Gulf of Lions (NW Mediterranean)

    Science.gov (United States)

    Bosse, A.; Testor, P.; Damien, P.; D'Ortenzio, F.; Prieur, L. M.; Estournel, C.; Marsaleix, P.; Mortier, L.

    2016-02-01

    Since 2010, sustained observations of the circulation and water properties of the NW Mediterranean Sea have been carried out by gliders in the framework of the MOOSE observatory (Mediterranean Ocean Observatory System for the Environment: http://www.moose-network.fr/). They regularly sampled the wintertime Northern Current (NC), the deep convection zone as well as the North Balearic Front (NBF) collecting a great amount of physical and biogeochemical measurements.During periods of deep convection, the offshore mixed layer can reach great depths (>2300 m) in the Gulf of Lions. Baroclinic fronts then become very intense and reveal a lot of variability at submesoscale in the upper 500 m or so. In terms of process, symmetric instability has been evidenced to occurr during strong wind events by gliders measurements. Complementary analysis performed with the help of a high-resolution regional model (dx,dy=1 km) highlight the prominent role of downfront winds in triggering this instability. Important vertical exchanges of oceanic tracers at the front approximately aligned with isopycnals of magnitude O(100m/day) occur in response to this strong atmospheric forcing. Finally, gliders measurements of Chl-a fluorescence show how this frontal instability seems to stimulate phytoplankton growth in frontal regions during harsh wintertime conditions.

  13. Compensatory vapor loss and biogeochemical attenuation along flowpaths mute the water resources impacts of insect-induced forest mortality

    Science.gov (United States)

    Biederman, J. A.; Brooks, P. D.; Harpold, A. A.; Gochis, D. J.; Ewers, B. E.; Reed, D. E.; Gutmann, E. D.

    2013-12-01

    Forested montane catchments are critical to the amount and quality of downstream water resources. In western North America more than 60 million people rely on mountain precipitation, and water managers face uncertain response to an unprecedented forest die-off from mountain pine beetle (MPB) infestation. Reduced snow interception and transpiration are expected to increase streamflow, while increased organic matter decay is expected to increase biogeochemical stream fluxes. Tree- to plot-scale observations have documented some of the expected changes, but there has been little significant change to streamflow or water quality at the larger scales relevant to water resources. A critical gap exists in our understanding of why tree-scale process changes have not led to the expected, large-scale increases in streamflow and biogeochemical fluxes. We address this knowledge gap with observations of water and biogeochemical fluxes at nested spatial scales including tree, hillslope, and catchments from 3 to 700 ha with more than 75% mortality. Catchment discharge showed reduced water yield consistent with co-located eddy covariance observations showing increased vapor losses following MPB. Stable water isotopes showed progressive kinetic fractionation (i.e. unsaturated transition layer above the evaporating surface) in snowpack, soil water and streams indicating greater abiotic evaporation from multiple water sources offsetting decreased interception and transpiration. In the 3rd to 5th years following MPB forest mortality, soil water DOC and DON were similar beneath killed and healthy trees, but concentrations were elevated 2-10 times in groundwater of MPB-impacted sites as compared to unimpacted. Stream water DOC and DON were about 3 times as large during snowmelt runoff in ephemeral zero-order channels of MPB-impacted sites compared to unimpacted. Processing in the headwater streams of MPB-impacted forests rapidly attenuated dissolved organic matter. From the MPB

  14. Deriving forest fire ignition risk with biogeochemical process modelling.

    Science.gov (United States)

    Eastaugh, C S; Hasenauer, H

    2014-05-01

    Climate impacts the growth of trees and also affects disturbance regimes such as wildfire frequency. The European Alps have warmed considerably over the past half-century, but incomplete records make it difficult to definitively link alpine wildfire to climate change. Complicating this is the influence of forest composition and fuel loading on fire ignition risk, which is not considered by purely meteorological risk indices. Biogeochemical forest growth models track several variables that may be used as proxies for fire ignition risk. This study assesses the usefulness of the ecophysiological model BIOME-BGC's 'soil water' and 'labile litter carbon' variables in predicting fire ignition. A brief application case examines historic fire occurrence trends over pre-defined regions of Austria from 1960 to 2008. Results show that summer fire ignition risk is largely a function of low soil moisture, while winter fire ignitions are linked to the mass of volatile litter and atmospheric dryness.

  15. Deriving forest fire ignition risk with biogeochemical process modelling☆

    Science.gov (United States)

    Eastaugh, C.S.; Hasenauer, H.

    2014-01-01

    Climate impacts the growth of trees and also affects disturbance regimes such as wildfire frequency. The European Alps have warmed considerably over the past half-century, but incomplete records make it difficult to definitively link alpine wildfire to climate change. Complicating this is the influence of forest composition and fuel loading on fire ignition risk, which is not considered by purely meteorological risk indices. Biogeochemical forest growth models track several variables that may be used as proxies for fire ignition risk. This study assesses the usefulness of the ecophysiological model BIOME-BGC's ‘soil water’ and ‘labile litter carbon’ variables in predicting fire ignition. A brief application case examines historic fire occurrence trends over pre-defined regions of Austria from 1960 to 2008. Results show that summer fire ignition risk is largely a function of low soil moisture, while winter fire ignitions are linked to the mass of volatile litter and atmospheric dryness. PMID:26109905

  16. Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network.

    Science.gov (United States)

    Wang, Hui-Fang; Liu, Zhi-Pan

    2008-08-20

    Ethanol oxidation on Pt is a typical multistep and multiselectivity heterogeneous catalytic process. A comprehensive understanding of this fundamental reaction would greatly benefit design of catalysts for use in direct ethanol fuel cells and the degradation of biomass-derived oxygenates. In this work, the reaction network of ethanol oxidation on different Pt surfaces, including close-packed Pt{111}, stepped Pt{211}, and open Pt{100}, is explored thoroughly with an efficient reaction path searching method, which integrates our new transition-state searching technique with periodic density functional theory calculations. Our new technique enables the location of the transition state and saddle points for most surface reactions simply and efficiently by optimization of local minima. We show that the selectivity of ethanol oxidation on Pt depends markedly on the surface structure, which can be attributed to the structure-sensitivity of two key reaction steps: (i) the initial dehydrogenation of ethanol and (ii) the oxidation of acetyl (CH3CO). On open surface sites, ethanol prefers C-C bond cleavage via strongly adsorbed intermediates (CH2CO or CHCO), which leads to complete oxidation to CO2. However, only partial oxidizations to CH3CHO and CH3COOH occur on Pt{111}. Our mechanism points out that the open surface Pt{100} is the best facet to fully oxidize ethanol at low coverages, which sheds light on the origin of the remarkable catalytic performance of Pt tetrahexahedra nanocrystals found recently. The physical origin of the structure-selectivity is rationalized in terms of both thermodynamics and kinetics. Two fundamental quantities that dictate the selectivity of ethanol oxidation are identified: (i) the ability of surface metal atoms to bond with unsaturated C-containing fragments and (ii) the relative stability of hydroxyl at surface atop sites with respect to other sites.

  17. Biogeochemical consequences of vertical and lateral transport of particulate organic matter in the southern North Sea: A multiproxy approach

    NARCIS (Netherlands)

    Le Guitton, M.; Soetaert, K.; Sinninghe Damsté, J.S.; Middelburg, J.J.

    2015-01-01

    Vertical and lateral transports are of importance in continental shelf systems such as the North Sea andplay a major role in the processing of organic matter. We investigated the biogeochemical consequencesof these transports on particulate organic matter at the molecular level in the southern North

  18. Biogeochemical and Optical Analysis of Coastal DOM for Satellite Retrieval of Terrigenous DOM in the U.S. Middle Atlantic Bight

    Science.gov (United States)

    Mannino, A.; Dyda, R. Y.; Hernes, P. J.; Hooker, Stan; Hyde, Kim; Novak, Mike

    2012-01-01

    Estuaries and coastal ocean waters experience a high degree of variability in the composition and concentration of particulate and dissolved organic matter (DOM) as a consequence of riverine/estuarine fluxes of terrigenous DOM, sediments, detritus and nutrients into coastal waters and associated phytoplankton blooms. Our approach integrates biogeochemical measurements (elemental content, molecular analyses), optical properties (absorption) and remote sensing to examine terrestrial DOM contributions into the U.S. Middle Atlantic Bight (MAB). We measured lignin phenol composition, DOC and CDOM absorption within the Chesapeake and Delaware Bay mouths, plumes and adjacent coastal ocean waters to derive empirical relationships between CDOM and biogeochemical measurements for satellite remote sensing application. Lignin ranged from 0.03 to 6.6 ug/L between estuarine and outer shelf waters. Our results demonstrate that satellite-derived CDOM is useful as a tracer of terrigenous DOM in the coastal ocean

  19. Compilation status and research topics in Hokkaido University Nuclear Reaction Data Centre

    International Nuclear Information System (INIS)

    Aikawa, M.; Furutachi, N.; Katō, K.; Ebata, S.; Ichinkhorloo, D.; Imai, S.; Sarsembayeva, A.; Zhou, B.; Otuka, N.

    2015-01-01

    Nuclear reaction data are necessary and applicable for many application fields. The nuclear reaction data must be compiled into a database for convenient availability. One such database is the EXFOR database maintained by the International Network of Nuclear Reaction Data Centres (NRDC). As a member of the NRDC, the Hokkaido University Nuclear Reaction Data Centre (JCPRG) compiles charged-particle induced reaction data and contributes about 10 percent of the EXFOR database. In this paper, we show the recent compilation status and related research topics of JCPRG. (author)

  20. Coding the Assembly of Polyoxotungstates with a Programmable Reaction System.

    Science.gov (United States)

    Ruiz de la Oliva, Andreu; Sans, Victor; Miras, Haralampos N; Long, De-Liang; Cronin, Leroy

    2017-05-01

    Chemical transformations are normally conducted in batch or flow mode, thereby allowing the chemistry to be temporally or spatially controlled, but these approaches are not normally combined dynamically. However, the investigation of the underlying chemistry masked by the self-assembly processes that often occur in one-pot reactions and exploitation of the potential of complex chemical systems requires control in both time and space. Additionally, maintaining the intermediate constituents of a self-assembled system "off equilibrium" and utilizing them dynamically at specific time intervals provide access to building blocks that cannot coexist under one-pot conditions and ultimately to the formation of new clusters. Herein, we implement the concept of a programmable networked reaction system, allowing us to connect discrete "one-pot" reactions that produce the building block{W 11 O 38 } ≡ {W 11 } under different conditions and control, in real time, the assembly of a series of polyoxometalate clusters {W 12 O 42 } ≡ {W 12 }, {W 22 O 74 } ≡ {W 22 } 1a, {W 34 O 116 } ≡ {W 34 } 2a, and {W 36 O 120 } ≡ {W 36 } 3a, using pH and ultraviolet-visible monitoring. The programmable networked reaction system reveals that is possible to assemble a range of different clusters using {W 11 }-based building blocks, demonstrating the relationship between the clusters within the family of iso-polyoxotungstates, with the final structural motif being entirely dependent on the building block libraries generated in each separate reaction space within the network. In total, this approach led to the isolation of five distinct inorganic clusters using a "fixed" set of reagents and using a fully automated sequence code, rather than five entirely different reaction protocols. As such, this approach allows us to discover, record, and implement complex one-pot reaction syntheses in a more general way, increasing the yield and reproducibility and potentially giving access to

  1. Television violence--reactions from physicians, advertisers and the networks.

    Science.gov (United States)

    Feingold, M; Johnson, G T

    1977-02-24

    In response to our call for letters on television violence we received more than 1500 letters from readers of the Journal. Seventy-two per cent of the leading television advertisers responded to a subsequent letter requesting a description of their policies regarding content of the programs they sponsor. Their responses included exculpating factors such as lack of control over programming, the limited amount of available advertising time and censorship. We presented these responses to network representatives. They commented on the difficulty in defining violence, the current decrease in the amount of violence shown and their activities in response to this issue. We maintain that the burden of proof that television violence does not harm lies with those who introduce it into society. Advertisers and networks will respond, we believe, to the problem of television violence if continuous public pressure is maintained.

  2. Characterization of mixing errors in a coupled physical biogeochemical model of the North Atlantic: implications for nonlinear estimation using Gaussian anamorphosis

    Directory of Open Access Journals (Sweden)

    D. Béal

    2010-02-01

    Full Text Available In biogeochemical models coupled to ocean circulation models, vertical mixing is an important physical process which governs the nutrient supply and the plankton residence in the euphotic layer. However, vertical mixing is often poorly represented in numerical simulations because of approximate parameterizations of sub-grid scale turbulence, wind forcing errors and other mis-represented processes such as restratification by mesoscale eddies. Getting a sufficient knowledge of the nature and structure of these errors is necessary to implement appropriate data assimilation methods and to evaluate if they can be controlled by a given observation system.

    In this paper, Monte Carlo simulations are conducted to study mixing errors induced by approximate wind forcings in a three-dimensional coupled physical-biogeochemical model of the North Atlantic with a 1/4° horizontal resolution. An ensemble forecast involving 200 members is performed during the 1998 spring bloom, by prescribing perturbations of the wind forcing to generate mixing errors. The biogeochemical response is shown to be rather complex because of nonlinearities and threshold effects in the coupled model. The response of the surface phytoplankton depends on the region of interest and is particularly sensitive to the local stratification. In addition, the statistical relationships computed between the various physical and biogeochemical variables reflect the signature of the non-Gaussian behaviour of the system. It is shown that significant information on the ecosystem can be retrieved from observations of chlorophyll concentration or sea surface temperature if a simple nonlinear change of variables (anamorphosis is performed by mapping separately and locally the ensemble percentiles of the distributions of each state variable on the Gaussian percentiles. The results of idealized observational updates (performed with perfect observations and neglecting horizontal correlations

  3. Biogeochemical controls on microbial CH4 and CO2 production in Arctic polygon tundra

    Science.gov (United States)

    Zheng, J.

    2016-12-01

    Accurately simulating methane (CH4) and carbon dioxide (CO2) emissions from high latitude soils is critically important for reducing uncertainties in soil carbon-climate feedback predictions. The signature polygonal ground of Arctic tundra generates high level of heterogeneity in soil thermal regime, hydrology and oxygen availability, which limits the application of current land surface models with simple moisture response functions. We synthesized CH4 and CO2 production measurements from soil microcosm experiments across a wet-to dry permafrost degradation gradient from low-centered (LCP) to flat-centered (FCP), and high-centered polygons (HCP) to evaluate the relative importance of biogeochemical processes and their response to warming. More degraded polygon (HCP) showed much less carbon loss as CO2 or CH4, while the total CO2 production from FCP is comparable to that from LCP. Maximum CH4 production from the active layer of LCP was nearly 10 times that of permafrost and FCP. Multivariate analyses identifies gravimetric water content and organic carbon content as key predictors for CH4 production, and iron reduction as a key regulator of pH. The synthesized data are used to validate the geochemical model PHREEQC with extended anaerobic organic substrate turnover, fermentation, iron reduction, and methanogenesis reactions. Sensitivity analyses demonstrate that better representations of anaerobic processes and their pH dependency could significantly improve estimates of CH4 and CO2 production. The synthesized data suggest local decreases in CH4 production along the polygon degradation gradient, which is consistent with previous surface flux measurements. Methane oxidation occurring through the soil column of degraded polygons contributes to their low CH4 emissions as well.

  4. Electric currents couple spatially separated biogeochemical processes in marine sediment

    DEFF Research Database (Denmark)

    Nielsen, Lars Peter; Risgaard-Petersen, Nils; Fossing, Henrik

    2010-01-01

    Some bacteria are capable of extracellular electron transfer, thereby enabling them to use electron acceptors and donors without direct cell contact 1, 2, 3, 4 . Beyond the micrometre scale, however, no firm evidence has previously existed that spatially segregated biogeochemical processes can...... be coupled by electric currents in nature. Here we provide evidence that electric currents running through defaunated sediment couple oxygen consumption at the sediment surface to oxidation of hydrogen sulphide and organic carbon deep within the sediment. Altering the oxygen concentration in the sea water...... in the sediment was driven by electrons conducted from the anoxic zone. A distinct pH peak in the oxic zone could be explained by electrochemical oxygen reduction, but not by any conventional sets of aerobic sediment processes. We suggest that the electric current was conducted by bacterial nanowires combined...

  5. Signalling network construction for modelling plant defence response.

    Directory of Open Access Journals (Sweden)

    Dragana Miljkovic

    Full Text Available Plant defence signalling response against various pathogens, including viruses, is a complex phenomenon. In resistant interaction a plant cell perceives the pathogen signal, transduces it within the cell and performs a reprogramming of the cell metabolism leading to the pathogen replication arrest. This work focuses on signalling pathways crucial for the plant defence response, i.e., the salicylic acid, jasmonic acid and ethylene signal transduction pathways, in the Arabidopsis thaliana model plant. The initial signalling network topology was constructed manually by defining the representation formalism, encoding the information from public databases and literature, and composing a pathway diagram. The manually constructed network structure consists of 175 components and 387 reactions. In order to complement the network topology with possibly missing relations, a new approach to automated information extraction from biological literature was developed. This approach, named Bio3graph, allows for automated extraction of biological relations from the literature, resulting in a set of (component1, reaction, component2 triplets and composing a graph structure which can be visualised, compared to the manually constructed topology and examined by the experts. Using a plant defence response vocabulary of components and reaction types, Bio3graph was applied to a set of 9,586 relevant full text articles, resulting in 137 newly detected reactions between the components. Finally, the manually constructed topology and the new reactions were merged to form a network structure consisting of 175 components and 524 reactions. The resulting pathway diagram of plant defence signalling represents a valuable source for further computational modelling and interpretation of omics data. The developed Bio3graph approach, implemented as an executable language processing and graph visualisation workflow, is publically available at http://ropot.ijs.si/bio3graph/and can be

  6. Earth's Early Biosphere and the Biogeochemical Carbon Cycle

    Science.gov (United States)

    DesMarais, David

    2004-01-01

    Our biosphere has altered the global environment principally by influencing the chemistry of those elements most important for life, e g., C, N, S, O, P and transition metals (e.g., Fe and Mn). The coupling of oxygenic photosynthesis with the burial in sediments of photosynthetic organic matter, and with the escape of H2 to space, has increased the state of oxidation of the Oceans and atmosphere. It has also created highly reduced conditions within sedimentary rocks that have also extensively affected the geochemistry of several elements. The decline of volcanism during Earth's history reduced the flow of reduced chemical species that reacted with photosynthetically produced O2. The long-term net accumulation of photosynthetic O2 via biogeochemical processes has profoundly influenced our atmosphere and biosphere, as evidenced by the O2 levels required for algae, multicellular life and certain modem aerobic bacteria to exist. When our biosphere developed photosynthesis, it tapped into an energy resource that was much larger than the energy available from oxidation-reduction reactions associated with weathering and hydrothermal activity. Today, hydrothermal sources deliver globally (0.13-1.1)x10(exp l2) mol yr(sup -1) of reduced S, Fe(2+), Mn(2+), H2 and CH4; this is estimated to sustain at most about (0.2-2)xl0(exp 12)mol C yr(sup -1) of organic carbon production by chemautotrophic microorganisms. In contrast, global photosynthetic productivity is estimated to be 9000x10(exp 12) mol C yr(sup -1). Thus, even though global thermal fluxes were greater in the distant geologic past than today, the onset of oxygenic photosynthesis probably increased global organic productivity by some two or more orders of magnitude. This enormous productivity materialized principally because oxygenic photosynthesizers unleashed a virtually unlimited supply of reduced H that forever freed life from its sole dependence upon abiotic sources of reducing power such as hydrothermal emanations

  7. Biogeochemical consequences of vertical and lateral transport of particulate organic matter in the southern North Sea: A multiproxy approach

    NARCIS (Netherlands)

    le Guitton, M.; Soetaert, K.; Sinninghe Damsté, J.S.; Middelburg, J.J.

    2015-01-01

    Vertical and lateral transports are of importance in continental shelf systems such as the North Sea and play a major role in the processing of organic matter. We investigated the biogeochemical consequences of these transports on particulate organic matter at the molecular level in the southern

  8. Study of the seasonal cycle of the biogeochemical processes in the Ligurian Sea using a 1D interdisciplinary model

    NARCIS (Netherlands)

    Raick, C.; Delhez, E.J.M.; Soetaert, K.E.R.; Grégoire, M.

    2005-01-01

    A one-dimensional coupled physical–biogeochemical model has been built to study the pelagic food web of the Ligurian Sea (NW Mediterranean Sea). The physical model is the turbulent closure model (version 1D) developed at the GeoHydrodynamics and Environmental Laboratory (GHER) of the University of

  9. Biogeochemical Cycles for Combining Chemical Knowledge and ESD Issues in Greek Secondary Schools Part I: Designing the Didactic Materials

    Science.gov (United States)

    Koutalidi, Sophia; Scoullos, Michael

    2016-01-01

    Biogeochemical cycles support all anthropogenic activities and are affected by them, therefore they are intricately interlinked with global environmental and socioeconomic issues. Elements of these cycles that are already included in the science/chemical curriculum and textbooks intended for formal education in Greek secondary schools were…

  10. What can high frequency data tell us about hydrological and biogeochemical processes in a permafrost-underlain watershed that we do not already know?

    Science.gov (United States)

    Carey, S. K.; Shatilla, N. J.; Tang, W.

    2017-12-01

    Permafrost and frozen ground play a key role in the delivery of water and solutes from the landscape to the stream, and in biogeochemical cycling by acting as a cold season or semi-permanent aquitard. Conceptual models of permafrost hydrology have been well defined for over 40 years, yet renewed interest in the face of global climate change and rapid degradation of frozen ground has provided an opportunity to revisit previous paradigms. At the same time, new instruments and techniques to understand coupled hydrological and biogeochemical processes have emerged, providing a more nuanced view of northern systems. High-frequency sub-hourly measures of flows, water quality and biogeochemical parameters such as salinity and chromophoric dissolved organic matter (CDOM), along with eddy covariance systems provide considerable data, yet using this data to reveal new process information remains challenging. In this presentation, multi-year high frequency data sets of water, solute and carbon fluxes from Granger Creek, an instrumented alpine watershed with discontinuous permafrost within the Wolf Creek Research Basin, Yukon Territory, Canada, will be shown. While several decades of hydrometric and geochemical data exist for Granger Creek, inter-annual variability is considerable and makes evaluating long-term trends difficult. Insights derived from high-frequency sub-hourly salinity, CDOM and flow over recent years reveal that hysteresis loops among variables can be used to assess changing connectivity and flow paths as both magnitude and direction of loops can be used to infer landscape-scale linkages. These patterns highlight spatial connections among landscape units not previously observed, and identify periods when hydrological and biogeochemical cycles are coupled. Evaluation of these patterns at the headwater scale provides alternate hypotheses for how permafrost landscapes will respond to a changing climate.

  11. l-Glutamic acid assisted eco-friendly one-pot synthesis of sheet-assembled platinum-palladium alloy networks for methanol oxidation and oxygen reduction reactions.

    Science.gov (United States)

    Shi, Ya-Cheng; Mei, Li-Ping; Wang, Ai-Jun; Yuan, Tao; Chen, Sai-Sai; Feng, Jiu-Ju

    2017-10-15

    In this work, bimetallic platinum-palladium sheet-assembled alloy networks (PtPd SAANs) were facilely synthesized by an eco-friendly one-pot aqueous approach under the guidance of l-glutamic acid at room temperature, without any additive, seed, toxic or organic solvent involved. l-Glutamic acid was served as the green shape-director and weak-stabilizing agent. A series of characterization techniques were employed to examine the morphology, structure and formation mechanism of the product. The architectures exhibited improved electrocatalytic activity and durable ability toward methanol oxidation reaction (MOR) and oxygen reduction reaction (ORR) in contrast with commercial Pt black and Pd black catalysts. This is ascribed to the unique structures of the obtained PtPd SAANs and the synergistic effects of the bimetals. These results demonstrate the potential application of the prepared catalyst in fuel cells. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    NARCIS (Netherlands)

    Vijaykumar, A.; Ouldridge, T.E.; ten Wolde, P.R.; Bolhuis, P.G.

    2017-01-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic

  13. The Southern Ocean biogeochemical divide.

    Science.gov (United States)

    Marinov, I; Gnanadesikan, A; Toggweiler, J R; Sarmiento, J L

    2006-06-22

    Modelling studies have demonstrated that the nutrient and carbon cycles in the Southern Ocean play a central role in setting the air-sea balance of CO(2) and global biological production. Box model studies first pointed out that an increase in nutrient utilization in the high latitudes results in a strong decrease in the atmospheric carbon dioxide partial pressure (pCO2). This early research led to two important ideas: high latitude regions are more important in determining atmospheric pCO2 than low latitudes, despite their much smaller area, and nutrient utilization and atmospheric pCO2 are tightly linked. Subsequent general circulation model simulations show that the Southern Ocean is the most important high latitude region in controlling pre-industrial atmospheric CO(2) because it serves as a lid to a larger volume of the deep ocean. Other studies point out the crucial role of the Southern Ocean in the uptake and storage of anthropogenic carbon dioxide and in controlling global biological production. Here we probe the system to determine whether certain regions of the Southern Ocean are more critical than others for air-sea CO(2) balance and the biological export production, by increasing surface nutrient drawdown in an ocean general circulation model. We demonstrate that atmospheric CO(2) and global biological export production are controlled by different regions of the Southern Ocean. The air-sea balance of carbon dioxide is controlled mainly by the biological pump and circulation in the Antarctic deep-water formation region, whereas global export production is controlled mainly by the biological pump and circulation in the Subantarctic intermediate and mode water formation region. The existence of this biogeochemical divide separating the Antarctic from the Subantarctic suggests that it may be possible for climate change or human intervention to modify one of these without greatly altering the other.

  14. Tracking Water, C, N, and P by Linking Local Scale Soil Hydrologic and Biogeochemical Features to Watershed Scale

    Science.gov (United States)

    Sedaghatdoost, A.; Mohanty, B.; Huang, Y.

    2017-12-01

    The biogeochemical cycles of carbon (C), nitrogen (N), and phosphorus (P) have many contemporary significance due to their critical roles in determining the structure and function of ecosystems. The objectives of our study is to find out temporal dynamics and spatial distribution of soil physical, chemical, and biological properties and their interaction with C, N, and P cycles in the soil for different land covers and weather conditions. The study is being conducted at three locations within Texas Water Observatory (TWO), including Riesel (USDA-ARS experimental watersheds), Texas A&M Agrilife Research Farm, and Danciger forest in Texas. Soil physical, hydraulic, chemical (total C, total N, total P, pH, EC, redox potential, N-NO3-, N-NH4+, PO42-, K, Ca, Mg, Na, Mn, and Alox and Feox), and microbiological (Microbial biomass C, N, and P, PLFA analysis, enzymatic activity) properties are being measured in the top 30 cm of the soil profile. Our preliminary data shows that biogeochemical processes would be more profound in the areas with higher temperature and precipitation as these factors stimulate microbial activity and thus influence C, N, and P cycles. Also concentrations of C and N are greater in woodlands relative to remnant grasslands as a consequence of the greater above- and below-ground productivity of woodlands relative to remnant grasslands. We hypothesize that finer soil textures have more organic matter, microbial population, and reactive surfaces for chemicals than coarse soils, as described in some recent literature. However, the microbial activity may not be active in fine textured soils as organic materials may be sorbed to clay surfaces or protected from decomposing organisms. We also expect reduced condition in saturated soils which will decrease carbon mineralization while increase denitrification and alkalinity in the soil. Spatio-temporal data with initial evaluation of biogeochemical factors/processes for different land covers will be presented.

  15. A NEW NETWORK FOR HIGHER-TEMPERATURE GAS-PHASE CHEMISTRY. I. A PRELIMINARY STUDY OF ACCRETION DISKS IN ACTIVE GALACTIC NUCLEI

    International Nuclear Information System (INIS)

    Harada, Nanase; Herbst, Eric; Wakelam, Valentine

    2010-01-01

    We present a new interstellar chemical gas-phase reaction network for time-dependent kinetics that can be used for modeling high-temperature sources up to ∼800 K. This network contains an extended set of reactions based on the Ohio State University (OSU) gas-phase chemical network. The additional reactions include processes with significant activation energies, reverse reactions, proton exchange reactions, charge exchange reactions, and collisional dissociation. Rate coefficients already in the OSU network are modified for H 2 formation on grains, ion-neutral dipole reactions, and some radiative association reactions. The abundance of H 2 O is enhanced at high temperature by hydrogenation of atomic O. Much of the elemental oxygen is in the form of water at T ≥ 300 K, leading to effective carbon-rich conditions, which can efficiently produce carbon-chain species such as C 2 H 2 . At higher temperatures, HCN and NH 3 are also produced much more efficiently. We have applied the extended network to a simplified model of the accretion disk of an active galactic nucleus.

  16. Revealing networks from dynamics: an introduction

    International Nuclear Information System (INIS)

    Timme, Marc; Casadiego, Jose

    2014-01-01

    What can we learn from the collective dynamics of a complex network about its interaction topology? Taking the perspective from nonlinear dynamics, we briefly review recent progress on how to infer structural connectivity (direct interactions) from accessing the dynamics of the units. Potential applications range from interaction networks in physics, to chemical and metabolic reactions, protein and gene regulatory networks as well as neural circuits in biology and electric power grids or wireless sensor networks in engineering. Moreover, we briefly mention some standard ways of inferring effective or functional connectivity. (topical review)

  17. A biogeochemical transport model to simulate the attenuation of chlorinated hydrocarbon contaminant fluxes across the groundwater-surface water interface

    DEFF Research Database (Denmark)

    Malaguerra, Flavio; Binning, Philip John; Albrechtsen, Hans-Jørgen

    2009-01-01

    and biogeochemical transformation model of the discharge of a TCE plume into a stream, and to determine which parameters most strongly affect pollutant discharge concentrations. Here biological kinetics and the interaction with the soil matrix are implemented in PHREEQC. The ability of PHREEQC to deal with a large...

  18. Thermodynamic analysis of regulation in metabolic networks using constraint-based modeling

    Directory of Open Access Journals (Sweden)

    Mahadevan Radhakrishnan

    2010-05-01

    Full Text Available Abstract Background Geobacter sulfurreducens is a member of the Geobacter species, which are capable of oxidation of organic waste coupled to the reduction of heavy metals and electrode with applications in bioremediation and bioenergy generation. While the metabolism of this organism has been studied through the development of a stoichiometry based genome-scale metabolic model, the associated regulatory network has not yet been well studied. In this manuscript, we report on the implementation of a thermodynamics based metabolic flux model for Geobacter sulfurreducens. We use this updated model to identify reactions that are subject to regulatory control in the metabolic network of G. sulfurreducens using thermodynamic variability analysis. Findings As a first step, we have validated the regulatory sites and bottleneck reactions predicted by the thermodynamic flux analysis in E. coli by evaluating the expression ranges of the corresponding genes. We then identified ten reactions in the metabolic network of G. sulfurreducens that are predicted to be candidates for regulation. We then compared the free energy ranges for these reactions with the corresponding gene expression fold changes under conditions of different environmental and genetic perturbations and show that the model predictions of regulation are consistent with data. In addition, we also identify reactions that operate close to equilibrium and show that the experimentally determined exchange coefficient (a measure of reversibility is significant for these reactions. Conclusions Application of the thermodynamic constraints resulted in identification of potential bottleneck reactions not only from the central metabolism but also from the nucleotide and amino acid subsystems, thereby showing the highly coupled nature of the thermodynamic constraints. In addition, thermodynamic variability analysis serves as a valuable tool in estimating the ranges of ΔrG' of every reaction in the model

  19. Large- to submesoscale surface circulation and its implications on biogeochemical/biological horizontal distributions during the OUTPACE cruise (southwest Pacific)

    Science.gov (United States)

    Rousselet, Louise; de Verneil, Alain; Doglioli, Andrea M.; Petrenko, Anne A.; Duhamel, Solange; Maes, Christophe; Blanke, Bruno

    2018-04-01

    The patterns of the large-scale, meso- and submesoscale surface circulation on biogeochemical and biological distributions are examined in the western tropical South Pacific (WTSP) in the context of the OUTPACE cruise (February-April 2015). Multi-disciplinary original in situ observations were achieved along a zonal transect through the WTSP and their analysis was coupled with satellite data. The use of Lagrangian diagnostics allows for the identification of water mass pathways, mesoscale structures, and submesoscale features such as fronts. In particular, we confirmed the existence of a global wind-driven southward circulation of surface waters in the entire WTSP, using a new high-resolution altimetry-derived product, validated by in situ drifters, that includes cyclogeostrophy and Ekman components with geostrophy. The mesoscale activity is shown to be responsible for counter-intuitive water mass trajectories in two subregions: (i) the Coral Sea, with surface exchanges between the North Vanuatu Jet and the North Caledonian Jet, and (ii) around 170° W, with an eastward pathway, whereas a westward general direction dominates. Fronts and small-scale features, detected with finite-size Lyapunov exponents (FSLEs), are correlated with 25 % of surface tracer gradients, which reveals the significance of such structures in the generation of submesoscale surface gradients. Additionally, two high-frequency sampling transects of biogeochemical parameters and microorganism abundances demonstrate the influence of fronts in controlling the spatial distribution of bacteria and phytoplankton, and as a consequence the microbial community structure. All circulation scales play an important role that has to be taken into account not only when analysing the data from OUTPACE but also, more generally, for understanding the global distribution of biogeochemical components.

  20. Traceable components of terrestrial carbon storage capacity in biogeochemical models.

    Science.gov (United States)

    Xia, Jianyang; Luo, Yiqi; Wang, Ying-Ping; Hararuk, Oleksandra

    2013-07-01

    Biogeochemical models have been developed to account for more and more processes, making their complex structures difficult to be understood and evaluated. Here, we introduce a framework to decompose a complex land model into traceable components based on mutually independent properties of modeled biogeochemical processes. The framework traces modeled ecosystem carbon storage capacity (Xss ) to (i) a product of net primary productivity (NPP) and ecosystem residence time (τE ). The latter τE can be further traced to (ii) baseline carbon residence times (τ'E ), which are usually preset in a model according to vegetation characteristics and soil types, (iii) environmental scalars (ξ), including temperature and water scalars, and (iv) environmental forcings. We applied the framework to the Australian Community Atmosphere Biosphere Land Exchange (CABLE) model to help understand differences in modeled carbon processes among biomes and as influenced by nitrogen processes. With the climate forcings of 1990, modeled evergreen broadleaf forest had the highest NPP among the nine biomes and moderate residence times, leading to a relatively high carbon storage capacity (31.5 kg cm(-2) ). Deciduous needle leaf forest had the longest residence time (163.3 years) and low NPP, leading to moderate carbon storage (18.3 kg cm(-2) ). The longest τE in deciduous needle leaf forest was ascribed to its longest τ'E (43.6 years) and small ξ (0.14 on litter/soil carbon decay rates). Incorporation of nitrogen processes into the CABLE model decreased Xss in all biomes via reduced NPP (e.g., -12.1% in shrub land) or decreased τE or both. The decreases in τE resulted from nitrogen-induced changes in τ'E (e.g., -26.7% in C3 grassland) through carbon allocation among plant pools and transfers from plant to litter and soil pools. Our framework can be used to facilitate data model comparisons and model intercomparisons via tracking a few traceable components for all terrestrial carbon