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

    Energy Technology Data Exchange (ETDEWEB)

    Scott C. Brooks; Wenming Dong; Sue Carroll; Jim Fredrickson; Ken Kemner; Shelly Kelly

    2006-06-01

    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. ? Elucidate the controls on the rate and extent of contaminant reactivity. (2) Provide new insights into the aqueous and solid speciation of U(VI)/U(IV) under representative groundwater conditions.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-06-01

    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.

  4. The NEON Aquatic Network: Expanding the Availability of Biogeochemical Data

    Science.gov (United States)

    Vance, J. M.; Bohall, C.; Fitzgerald, M.; Utz, R.; Parker, S. M.; Roehm, C. L.; Goodman, K. J.; McLaughlin, B.

    2013-12-01

    Aquatic ecosystems are facing unprecedented pressure from climate change and land-use practices. Invasive species, whether plant, animal, insect or microbe present additional threat to aquatic ecosystem services. There are significant scientific challenges to understanding how these forces will interact to affect aquatic ecosystems, as the flow of energy and materials in the environment is driven by multivariate and non-linear biogeochemical cycles. The National Ecological Observatory Network (NEON) will collect and provide observational data across multiple scales. Sites were selected to maximize representation of major North American ecosystems using a multivariate geographic clustering method that partitioned the continental US, AK, HI, and Puerto Rico into 20 eco-climatic domains. The NEON data collection systems and methods are designed to yield standardized, near real-time data subjected to rigorous quality controls prior to public dissemination through an online data portal. NEON will collect data for 30 years to facilitate spatial-temporal analysis of environmental responses and drivers of ecosystem change, ranging from local through continental scales. Here we present the NEON Aquatic Network, a multi-parameter network consisting of a combination of in situ sensor and observational data. This network will provide data to examine biogeochemical, biological, hydrologic and geomorphic metrics at 36 sites, which are a combination of small 1st/2nd order wadeable streams, large rivers and lakes. A typical NEON Aquatic site will host up to two in-stream sensor sets designed to collect near-continuous water quality data (e.g. pH/ORP, temperature, conductivity, dissolved oxygen, CDOM) along with up to 8 shallow groundwater monitoring wells (level, temp., cond.), and a local meteorological station (e.g. 2D wind speed, PAR, barometric pressure, temperature, net radiation). These coupled sensor suites will be complemented by observational data (e.g. water

  5. 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.

  6. Concordant Chemical Reaction Networks

    Science.gov (United States)

    Shinar, Guy; Feinberg, Martin

    2015-01-01

    We describe a large class of chemical reaction networks, those endowed with a subtle structural property called concordance. We show that the class of concordant networks coincides precisely with the class of networks which, when taken with any weakly monotonic kinetics, invariably give rise to kinetic systems that are injective — a quality that, among other things, precludes the possibility of switch-like transitions between distinct positive steady states. We also provide persistence characteristics of concordant networks, instability implications of discordance, and consequences of stronger variants of concordance. Some of our results are in the spirit of recent ones by Banaji and Craciun, but here we do not require that every species suffer a degradation reaction. This is especially important in studying biochemical networks, for which it is rare to have all species degrade. PMID:22659063

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. High-resolution mineralogical characterization and biogeochemical modeling of uranium reaction pathways at the NABIR field-research center

    International Nuclear Information System (INIS)

    Chen Zhu

    2006-01-01

    High-Resolution Mineralogical Characterization and Biogeochemical Modeling of Uranium Reduction Pathways at the Oak Ridge Field-Research Center (FRC) Chen Zhu, Indiana University, David R. Veblen, Johns Hopkins University We have successfully completed a proof-of-concept, one-year grant on a three-year proposal from the former NABIR program, and here we seek additional two-year funding to complete and publish the research. Using a state-of-the-art 300-kV, atomic resolution, Field Emission Gun Transmission Electron Microscope (TEM), we have successfully identified three categories of mineral hosts for uranium in contaminated soils: (1) iron oxides; (2) mixed manganese-iron oxides; and (3) uranium phosphates. Method development using parallel electron energy loss spectroscopy (EELS) associated with the TEM shows great promise for characterizing the valence states of immobilized U during bioremediation. We have also collected 27 groundwater samples from two push-pull field biostimulation tests, which form two time series from zero to approximately 600 hours. The temporal evolution in major cations, anions, trace elements, and the stable isotopes 34S, 18O in sulfate, 15N in nitrate, and 13C in dissolved inorganic carbon (DIC) clearly show that biostimulation resulted in reduction of nitrate, Mn(IV), Fe(III), U(VI), sulfate, and Tc(VII), and these reduction reactions were intimately coupled with a complex network of inorganic reactions evident from alkalinity, pH, Na, K, Mg, and Ca concentrations. From these temporal trends, apparent zero order rates were regressed. However, our extensive suite of chemical and isotopic data sets, perhaps the first and only comprehensive data set available at the FRC, show that the derived rates from these field biostimulation experiments are composite and lump-sum rates. There were several reactions that were occurring at the same time but were masked by these pseudo-zero order rates. A reaction-path model comprising a total of nine

  13. Wastewater injection, aquifer biogeochemical reactions, and resultant groundwater N fluxes to coastal waters: Kā'anapali, Maui, Hawai'i.

    Science.gov (United States)

    Fackrell, Joseph K; Glenn, Craig R; Popp, Brian N; Whittier, Robert B; Dulai, Henrietta

    2016-09-15

    We utilize N and C species concentration data along with δ(15)N values of NO3(-) and δ(13)C values of dissolved inorganic C to evaluate the stoichiometry of biogeochemical reactions (mineralization, nitrification, anammox, and denitrification) occurring within a subsurface wastewater plume that originates as treated wastewater injection and enters the coastal waters of Maui as submarine groundwater discharge. Additionally, we compare wastewater effluent time-series data, injection rates, and treatment history with submarine spring discharge time-series data. We find that heterotrophic denitrification is the primary mechanism of N loss within the groundwater plume and that chlorination for pathogen disinfection suppresses microbial activity in the aquifer responsible for N loss, resulting in increased coastal ocean N loading. Replacement of chlorination with UV disinfection may restore biogeochemical reactions responsible for N loss within the aquifer and return N-attenuating conditions in the effluent plume, reducing N loading to coastal waters. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. Limits for Stochastic Reaction Networks

    DEFF Research Database (Denmark)

    Cappelletti, Daniele

    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...... network tends to that of the original one. In particular, we prove a uniform punctual convergence in distribution and weak convergence of the integrals of continuous functions along the paths of the two models. Under some extra conditions, we also prove weak convergence of the two processes. The result....... Such species, in the deterministic modelling regime, assume always the same value at any positive steady state. In the stochastic setting, we prove that, if the initial condition is a point in the basin of attraction of a positive steady state of the corresponding deterministic model and tends to innity...

  15. 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

  16. 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...

  17. Stochastic flux analysis of chemical reaction networks.

    Science.gov (United States)

    Kahramanoğulları, Ozan; Lynch, James F

    2013-12-07

    Chemical reaction networks provide an abstraction scheme for a broad range of models in biology and ecology. The two common means for simulating these networks are the deterministic and the stochastic approaches. The traditional deterministic approach, based on differential equations, enjoys a rich set of analysis techniques, including a treatment of reaction fluxes. However, the discrete stochastic simulations, which provide advantages in some cases, lack a quantitative treatment of network fluxes. We describe a method for flux analysis of chemical reaction networks, where flux is given by the flow of species between reactions in stochastic simulations of the network. Extending discrete event simulation algorithms, our method constructs several data structures, and thereby reveals a variety of statistics about resource creation and consumption during the simulation. We use these structures to quantify the causal interdependence and relative importance of the reactions at arbitrary time intervals with respect to the network fluxes. This allows us to construct reduced networks that have the same flux-behavior, and compare these networks, also with respect to their time series. We demonstrate our approach on an extended example based on a published ODE model of the same network, that is, Rho GTP-binding proteins, and on other models from biology and ecology. We provide a fully stochastic treatment of flux analysis. As in deterministic analysis, our method delivers the network behavior in terms of species transformations. Moreover, our stochastic analysis can be applied, not only at steady state, but at arbitrary time intervals, and used to identify the flow of specific species between specific reactions. Our cases study of Rho GTP-binding proteins reveals the role played by the cyclic reverse fluxes in tuning the behavior of this network.

  18. Grip on complexity in chemical reaction networks.

    Science.gov (United States)

    Wong, Albert S Y; Huck, Wilhelm T S

    2017-01-01

    A new discipline of "systems chemistry" is emerging, which aims to capture the complexity observed in natural systems within a synthetic chemical framework. Living systems rely on complex networks of chemical reactions to control the concentration of molecules in space and time. Despite the enormous complexity in biological networks, it is possible to identify network motifs that lead to functional outputs such as bistability or oscillations. To truly understand how living systems function, we need a complete understanding of how chemical reaction networks (CRNs) create function. We propose the development of a bottom-up approach to design and construct CRNs where we can follow the influence of single chemical entities on the properties of the network as a whole. Ultimately, this approach should allow us to not only understand such complex networks but also to guide and control their behavior.

  19. Vadose zone attenuation of organic compounds at a crude oil spill site - Interactions between biogeochemical reactions and multicomponent gas transport

    Science.gov (United States)

    Molins, S.; Mayer, K.U.; Amos, R.T.; Bekins, B.A.

    2010-01-01

    Contaminant attenuation processes in the vadose zone of a crude oil spill site near Bemidji, MN have been simulated with a reactive transport model that includes multicomponent gas transport, solute transport, and the most relevant biogeochemical reactions. Dissolution and volatilization of oil components, their aerobic and anaerobic degradation coupled with sequential electron acceptor consumption, ingress of atmospheric O2, and the release of CH4 and CO2 from the smear zone generated by the floating oil were considered. The focus of the simulations was to assess the dynamics between biodegradation and gas transport processes in the vadose zone, to evaluate the rates and contributions of different electron accepting processes towards vadose zone natural attenuation, and to provide an estimate of the historical mass loss. Concentration distributions of reactive (O2, CH4, and CO2) and non-reactive (Ar and N2) gases served as key constraints for the model calibration. Simulation results confirm that as of 2007, the main degradation pathway can be attributed to methanogenic degradation of organic compounds in the smear zone and the vadose zone resulting in a contaminant plume dominated by high CH4 concentrations. In accordance with field observations, zones of volatilization and CH4 generation are correlated to slightly elevated total gas pressures and low partial pressures of N2 and Ar, while zones of aerobic CH4 oxidation are characterized by slightly reduced gas pressures and elevated concentrations of N2 and Ar. Diffusion is the most significant transport mechanism for gases in the vadose zone; however, the simulations also indicate that, despite very small pressure gradients, advection contributes up to 15% towards the net flux of CH4, and to a more limited extent to O2 ingress. Model calibration strongly suggests that transfer of biogenically generated gases from the smear zone provides a major control on vadose zone gas distributions and vadose zone carbon

  20. 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

  1. Concordant Chemical Reaction Networks and the Species-Reaction Graph

    Science.gov (United States)

    Shinar, Guy; Feinberg, Martin

    2015-01-01

    In a recent paper it was shown that, for chemical reaction networks possessing a subtle structural property called concordance, dynamical behavior of a very circumscribed (and largely stable) kind is enforced, so long as the kinetics lies within the very broad and natural weakly monotonic class. In particular, multiple equilibria are precluded, as are degenerate positive equilibria. Moreover, under certain circumstances, also related to concordance, all real eigenvalues associated with a positive equilibrium are negative. Although concordance of a reaction network can be decided by readily available computational means, we show here that, when a nondegenerate network’s Species-Reaction Graph satisfies certain mild conditions, concordance and its dynamical consequences are ensured. These conditions are weaker than earlier ones invoked to establish kinetic system injectivity, which, in turn, is just one ramification of network concordance. Because the Species-Reaction Graph resembles pathway depictions often drawn by biochemists, results here expand the possibility of inferring significant dynamical information directly from standard biochemical reaction diagrams. PMID:22940368

  2. 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

  3. Metannogen: annotation of biological reaction networks.

    Science.gov (United States)

    Gille, Christoph; Hübner, Katrin; Hoppe, Andreas; Holzhütter, Hermann-Georg

    2011-10-01

    Semantic annotations of the biochemical entities constituting a biological reaction network are indispensable to create biologically meaningful networks. They further heighten efficient exchange, reuse and merging of existing models which concern present-day systems biology research more often. Two types of tools for the reconstruction of biological networks currently exist: (i) several sophisticated programs support graphical network editing and visualization. (ii) Data management systems permit reconstruction and curation of huge networks in a team of scientists including data integration, annotation and cross-referencing. We seeked ways to combine the advantages of both approaches. Metannogen, which was previously developed for network reconstruction, has been considerably improved. From now on, Metannogen provides sbml import and annotation of networks created elsewhere. This permits users of other network reconstruction platforms or modeling software to annotate their networks using Metannogen's advanced information management. We implemented word-autocompletion, multipattern highlighting, spell check, brace-expansion and publication management, and improved annotation, cross-referencing and team work requirements. Unspecific enzymes and transporters acting on a spectrum of different substrates are efficiently handled. The network can be exported in sbml format where the annotations are embedded in line with the miriam standard. For more comfort, Metannogen may be tightly coupled with the network editor such that Metannogen becomes an additional view for the focused reaction in the network editor. Finally, Metannogen provides local single user, shared password protected multiuser or public access to the annotation data. Metannogen is available free of charge at: http://www.bioinformatics.org/strap/metannogen/ or http://3d-alignment.eu/metannogen/. christoph.gille@charite.de Supplementary data are available at Bioinformatics online.

  4. 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.

  5. 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

  6. 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.

  7. Thermodynamically Feasible Kinetic Models of Reaction Networks

    OpenAIRE

    Ederer, Michael; Gilles, Ernst Dieter

    2007-01-01

    The dynamics of biological reaction networks are strongly constrained by thermodynamics. An holistic understanding of their behavior and regulation requires mathematical models that observe these constraints. However, kinetic models may easily violate the constraints imposed by the principle of detailed balance, if no special care is taken. Detailed balance demands that in thermodynamic equilibrium all fluxes vanish. We introduce a thermodynamic-kinetic modeling (TKM) formalism that adapts th...

  8. Solving moment hierarchies for chemical reaction networks

    Science.gov (United States)

    Krishnamurthy, Supriya; Smith, Eric

    2017-10-01

    The study of chemical reaction networks (CRN’s) is a very active field. Earlier well-known results (Feinberg 1987 Chem. Enc. Sci. 42 2229, Anderson et al 2010 Bull. Math. Biol. 72 1947) identify a topological quantity called deficiency, for any CRN, which, when exactly equal to zero, leads to a unique factorized steady-state for these networks. No results exist however for the steady states of non-zero-deficiency networks. In this paper, we show how to write the full moment-hierarchy for any non-zero-deficiency CRN obeying mass-action kinetics, in terms of equations for the factorial moments. Using these, we can recursively predict values for lower moments from higher moments, reversing the procedure usually used to solve moment hierarchies. We show, for non-trivial examples, that in this manner we can predict any moment of interest, for CRN’s with non-zero deficiency and non-factorizable steady states.

  9. Solving moment hierarchies for chemical reaction networks.

    Science.gov (United States)

    Krishnamurthy, Supriya; Smith, Eric

    2017-10-20

    The study of chemical reaction networks (CRN's) is a very active field. Earlier well-known results (Feinberg 1987 Chem. Enc. Sci . 42 2229, Anderson et al 2010 Bull. Math. Biol . 72 1947) identify a topological quantity called deficiency, for any CRN, which, when exactly equal to zero, leads to a unique factorized steady-state for these networks. No results exist however for the steady states of non-zero-deficiency networks. In this paper, we show how to write the full moment-hierarchy for any non-zero-deficiency CRN obeying mass-action kinetics, in terms of equations for the factorial moments. Using these, we can recursively predict values for lower moments from higher moments, reversing the procedure usually used to solve moment hierarchies. We show, for nontrivial examples, that in this manner we can predict any moment of interest, for CRN's with non-zero deficiency and non-factorizable steady states.

  10. 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.

  11. Programming discrete distributions with chemical reaction networks.

    Science.gov (United States)

    Cardelli, Luca; Kwiatkowska, Marta; Laurenti, Luca

    2018-01-01

    We explore the range of probabilistic behaviours that can be engineered with Chemical Reaction Networks (CRNs). We give methods to "program" CRNs so that their steady state is chosen from some desired target distribution that has finite support in [Formula: see text], with [Formula: see text]. Moreover, any distribution with countable infinite support can be approximated with arbitrarily small error under the [Formula: see text] norm. We also give optimized schemes for special distributions, including the uniform distribution. Finally, we formulate a calculus to compute on distributions that is complete for finite support distributions, and can be compiled to a restricted class of CRNs that at steady state realize those distributions.

  12. 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)

  13. 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)

  14. Chemical Reaction Networks for Computing Polynomials.

    Science.gov (United States)

    Salehi, Sayed Ahmad; Parhi, Keshab K; Riedel, Marc D

    2017-01-20

    Chemical reaction networks (CRNs) provide a fundamental model in the study of molecular systems. Widely used as formalism for the analysis of chemical and biochemical systems, CRNs have received renewed attention as a model for molecular computation. This paper demonstrates that, with a new encoding, CRNs can compute any set of polynomial functions subject only to the limitation that these functions must map the unit interval to itself. These polynomials can be expressed as linear combinations of Bernstein basis polynomials with positive coefficients less than or equal to 1. In the proposed encoding approach, each variable is represented using two molecular types: a type-0 and a type-1. The value is the ratio of the concentration of type-1 molecules to the sum of the concentrations of type-0 and type-1 molecules. The proposed encoding naturally exploits the expansion of a power-form polynomial into a Bernstein polynomial. Molecular encoders for converting any input in a standard representation to the fractional representation as well as decoders for converting the computed output from the fractional to a standard representation are presented. The method is illustrated first for generic CRNs; then chemical reactions designed for an example are mapped to DNA strand-displacement reactions.

  15. 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.

  16. Elimination of intermediate species in multiscale stochastic reaction networks

    DEFF Research Database (Denmark)

    Cappelletti, Daniele; Wiuf, Carsten

    2016-01-01

    We study networks of biochemical reactions modelled by continuoustime Markov processes. Such networks typically contain many molecular species and reactions and are hard to study analytically as well as by simulation. Particularly, we are interested in reaction networks with intermediate species...... 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...... with intermediate species is approximated by the Markov process of a simpler reduced reaction network without intermediate species. We do so by embedding the Markov processes into a one-parameter family of processes, where reaction rates and species abundances are scaled in the parameter. Further, we show...

  17. Structural simplification of chemical reaction networks in partial steady states.

    Science.gov (United States)

    Madelaine, Guillaume; Lhoussaine, Cédric; Niehren, Joachim; Tonello, Elisa

    2016-11-01

    We study the structural simplification of chemical reaction networks with partial steady state semantics assuming that the concentrations of some but not all species are constant. We present a simplification rule that can eliminate intermediate species that are in partial steady state, while preserving the dynamics of all other species. Our simplification rule can be applied to general reaction networks with some but few restrictions on the possible kinetic laws. We can also simplify reaction networks subject to conservation laws. We prove that our simplification rule is correct when applied to a module of a reaction network, as long as the partial steady state is assumed with respect to the complete network. Michaelis-Menten's simplification rule for enzymatic reactions falls out as a special case. We have implemented an algorithm that applies our simplification rules repeatedly and applied it to reaction networks from systems biology. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  18. Nuclear Reaction Data Center Network; International and Asia

    International Nuclear Information System (INIS)

    Kato, Kiyoshi; Otuka, Naohiko

    2009-01-01

    The activities of the Nuclear Reaction Data Centre at Hokkaido University and International Network of Nuclear Reaction Data Centre (NRDC) are explained. Finally, collaboration in the nuclear data activities among Asian countries are proposed.

  19. Computing weakly reversible realizations of chemical reaction networks

    OpenAIRE

    Szederkenyi, Gabor; Hangos, Katalin M.; Tuza, Zsolt

    2011-01-01

    An algorithm is given in this paper for the computation of dynamically equivalent weakly reversible realizations with the maximal number of reactions, for chemical reaction networks (CRNs) with mass action kinetics.

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

    DEFF Research Database (Denmark)

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

    2017-01-01

    of the network and its kinetics. We conclude by comparing our approach to an older similar approach by Temkin and co-workers. Finally, we apply the procedure to biological examples such as substrate mechanisms, post-translational modification systems and networks with intermediates (transient) steps.......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...

  1. 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.

  2. Deterministic Function Computation with Chemical Reaction Networks*

    Science.gov (United States)

    Chen, Ho-Lin; Doty, David; Soloveichik, David

    2013-01-01

    Chemical reaction networks (CRNs) formally model chemistry in a well-mixed solution. CRNs are widely used to describe information processing occurring in natural cellular regulatory networks, and with upcoming advances in synthetic biology, CRNs are a promising language for the design of artificial molecular control circuitry. Nonetheless, despite the widespread use of CRNs in the natural sciences, the range of computational behaviors exhibited by CRNs is not well understood. CRNs have been shown to be efficiently Turing-universal (i.e., able to simulate arbitrary algorithms) when allowing for a small probability of error. CRNs that are guaranteed to converge on a correct answer, on the other hand, have been shown to decide only the semilinear predicates (a multi-dimensional generalization of “eventually periodic” sets). We introduce the notion of function, rather than predicate, computation by representing the output of a function f : ℕk → ℕl by a count of some molecular species, i.e., if the CRN starts with x1, …, xk molecules of some “input” species X1, …, Xk, the CRN is guaranteed to converge to having f(x1, …, xk) molecules of the “output” species Y1, …, Yl. We show that a function f : ℕk → ℕl is deterministically computed by a CRN if and only if its graph {(x, y) ∈ ℕk × ℕl ∣ f(x) = y} is a semilinear set. Finally, we show that each semilinear function f (a function whose graph is a semilinear set) can be computed by a CRN on input x in expected time O(polylog ∥x∥1). PMID:25383068

  3. 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.

  4. Normalizing Chemical Reaction Networks by Confluent Structural Simplification

    OpenAIRE

    Madelaine , Guillaume; Tonello , Elisa; Lhoussaine , Cédric; Niehren , Joachim

    2016-01-01

    International audience; Reaction networks can be simplified by eliminating linear intermediate species in partial steady states. In this paper, we study the question whether this rewrite procedure is confluent, so that for any given reaction network, a unique normal form will be obtained independently of the elimination order. We first contribute a counter example which shows that different normal forms of the same network may indeed have different structures. The problem is that different “d...

  5. Safe design of cooled tubular reactors for exothermic multiple reactions: Multiple-reaction networks

    NARCIS (Netherlands)

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

    1988-01-01

    The model of the pseudo-homogeneous, one-dimensional cooled tubular reactor is applied to a multiple-reaction network. It is demonstrated for a network which consists of two parallel and two consecutive reactions. Three criteria are developed to obtain an integral yield which does not deviate more

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

    Science.gov (United States)

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

    2016-06-13

    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.

  7. Autocatalytic, bistable, oscillatory networks of biologically relevant organic reactions

    Science.gov (United States)

    Semenov, Sergey N.; Kraft, Lewis J.; Ainla, Alar; Zhao, Mengxia; Baghbanzadeh, Mostafa; Campbell, Victoria E.; Kang, Kyungtae; Fox, Jerome M.; Whitesides, George M.

    2016-09-01

    Networks of organic chemical reactions are important in life and probably played a central part in its origin. Network dynamics regulate cell division, circadian rhythms, nerve impulses and chemotaxis, and guide the development of organisms. Although out-of-equilibrium networks of chemical reactions have the potential to display emergent network dynamics such as spontaneous pattern formation, bistability and periodic oscillations, the principles that enable networks of organic reactions to develop complex behaviours are incompletely understood. Here we describe a network of biologically relevant organic reactions (amide formation, thiolate-thioester exchange, thiolate-disulfide interchange and conjugate addition) that displays bistability and oscillations in the concentrations of organic thiols and amides. Oscillations arise from the interaction between three subcomponents of the network: an autocatalytic cycle that generates thiols and amides from thioesters and dialkyl disulfides; a trigger that controls autocatalytic growth; and inhibitory processes that remove activating thiol species that are produced during the autocatalytic cycle. In contrast to previous studies that have demonstrated oscillations and bistability using highly evolved biomolecules (enzymes and DNA) or inorganic molecules of questionable biochemical relevance (for example, those used in Belousov-Zhabotinskii-type reactions), the organic molecules we use are relevant to metabolism and similar to those that might have existed on the early Earth. By using small organic molecules to build a network of organic reactions with autocatalytic, bistable and oscillatory behaviour, we identify principles that explain the ways in which dynamic networks relevant to life could have developed. Modifications of this network will clarify the influence of molecular structure on the dynamics of reaction networks, and may enable the design of biomimetic networks and of synthetic self-regulating and evolving

  8. 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.

  9. 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

  10. Context-Driven Exploration of Complex Chemical Reaction Networks.

    Science.gov (United States)

    Simm, Gregor N; Reiher, Markus

    2017-12-12

    The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many reactants or highly reactive species), the size of such a network may grow rapidly. Here, we present a computational protocol that constructs such reaction networks in a fully automated fashion steered in an intuitive, graph-based fashion through a single graphical user interface. Starting from a set of initial reagents new intermediates are explored through intra- and intermolecular reactions of already explored intermediates or new reactants presented to the network. This is done by assembling reactive complexes based on heuristic rules derived from conceptual electronic-structure theory and exploring the corresponding approximate reaction path. A subsequent path refinement leads to a minimum-energy path which connects the new intermediate to the existing ones to form a connected reaction network. Tree traversal algorithms are then employed to detect reaction channels and catalytic cycles. We apply our protocol to the formose reaction to study different pathways of sugar formation and to rationalize its autocatalytic nature.

  11. 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...

  12. 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

  13. A new dynamical layout algorithm for complex biochemical reaction networks

    OpenAIRE

    Kummer Ursula; Wegner Katja

    2005-01-01

    Abstract Background To study complex biochemical reaction networks in living cells researchers more and more rely on databases and computational methods. In order to facilitate computational approaches, visualisation techniques are highly important. Biochemical reaction networks, e.g. metabolic pathways are often depicted as graphs and these graphs should be drawn dynamically to provide flexibility in the context of different data. Conventional layout algorithms are not sufficient for every k...

  14. Threshold sensing through a synthetic enzymatic reaction-diffusion network.

    Science.gov (United States)

    Semenov, Sergey N; Markvoort, Albert J; de Greef, Tom F A; Huck, Wilhelm T S

    2014-07-28

    A wet stamping method to precisely control concentrations of enzymes and inhibitors in place and time inside layered gels is reported. By combining enzymatic reactions such as autocatalysis and inhibition with spatial delivery of components through soft lithographic techniques, a biochemical reaction network capable of recognizing the spatial distribution of an enzyme was constructed. The experimental method can be used to assess fundamental principles of spatiotemporal order formation in chemical reaction networks. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Characterization of the Oriskany and Berea Sandstones: Evaluating Biogeochemical Reactions of Potential Sandstone–Hydraulic Fracturing Fluid Interaction

    Energy Technology Data Exchange (ETDEWEB)

    Verba, Circe [National Energy Technology Lab. (NETL), Albany, OR (United States); Harris, Aubrey [National Energy Technology Lab. (NETL), Albany, OR (United States)

    2016-07-07

    The Marcellus shale, located in the mid-Atlantic Appalachian Basin, has been identified as a source for natural gas and targeted for hydraulic fracturing recovery methods. Hydraulic fracturing is a technique used by the oil and gas industry to access petroleum reserves in geologic formations that cannot be accessed with conventional drilling techniques (Capo et al., 2014). This unconventional technique fractures rock formations that have low permeability by pumping pressurized hydraulic fracturing fluids into the subsurface. Although the major components of hydraulic fracturing fluid are water and sand, chemicals, such as recalcitrant biocides and polyacrylamide, are also used (Frac Focus, 2015). There is domestic concern that the chemicals could reach groundwater or surface water during transport, storage, or the fracturing process (Chapman et al., 2012). In the event of a surface spill, understanding the natural attenuation of the chemicals in hydraulic fracturing fluid, as well as the physical and chemical properties of the aquifers surrounding the spill site, will help mitigate potential dangers to drinking water. However, reports on the degradation pathways of these chemicals are limited in existing literature. The Appalachian Basin Marcellus shale and its surrounding sandstones host diverse mineralogical suites. During the hydraulic fracturing process, the hydraulic fracturing fluids come into contact with variable mineral compositions. The reactions between the fracturing fluid chemicals and the minerals are very diverse. This report: 1) describes common minerals (e.g. quartz, clay, pyrite, and carbonates) present in the Marcellus shale, as well as the Oriskany and Berea sandstones, which are located stratigraphically below and above the Marcellus shale; 2) summarizes the existing literature of the degradation pathways for common hydraulic fracturing fluid chemicals [polyacrylamide, ethylene glycol, poly(diallyldimethylammonium chloride), glutaraldehyde

  16. Uncertainty quantification for quantum chemical models of complex reaction networks.

    Science.gov (United States)

    Proppe, Jonny; Husch, Tamara; Simm, Gregor N; Reiher, Markus

    2016-12-22

    For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to approximately address these challenges in a physically consistent way. On the one hand, it may be sufficient to consider approximate free energies if a reliable uncertainty measure can be provided. On the other hand, a highly resolved time evolution may not be necessary to still determine quantitative fluxes in a reaction network if one is interested in specific time scales. In this paper, we present discrete-time kinetic simulations in discrete state space taking free energy uncertainties into account. The method builds upon thermo-chemical data obtained from electronic structure calculations in a condensed-phase model. Our kinetic approach supports the analysis of general reaction networks spanning multiple time scales, which is here demonstrated for the example of the formose reaction. An important application of our approach is the detection of regions in a reaction network which require further investigation, given the uncertainties introduced by both approximate electronic structure methods and kinetic models. Such cases can then be studied in greater detail with more sophisticated first-principles calculations and kinetic simulations.

  17. Sequence-based Network Completion Reveals the Integrality of Missing Reactions in Metabolic Networks*

    Science.gov (United States)

    Krumholz, Elias W.; Libourel, Igor G. L.

    2015-01-01

    Genome-scale metabolic models are central in connecting genotypes to metabolic phenotypes. However, even for well studied organisms, such as Escherichia coli, draft networks do not contain a complete biochemical network. Missing reactions are referred to as gaps. These gaps need to be filled to enable functional analysis, and gap-filling choices influence model predictions. To investigate whether functional networks existed where all gap-filling reactions were supported by sequence similarity to annotated enzymes, four draft networks were supplemented with all reactions from the Model SEED database for which minimal sequence similarity was found in their genomes. Quadratic programming revealed that the number of reactions that could partake in a gap-filling solution was vast: 3,270 in the case of E. coli, where 72% of the metabolites in the draft network could connect a gap-filling solution. Nonetheless, no network could be completed without the inclusion of orphaned enzymes, suggesting that parts of the biochemistry integral to biomass precursor formation are uncharacterized. However, many gap-filling reactions were well determined, and the resulting networks showed improved prediction of gene essentiality compared with networks generated through canonical gap filling. In addition, gene essentiality predictions that were sensitive to poorly determined gap-filling reactions were of poor quality, suggesting that damage to the network structure resulting from the inclusion of erroneous gap-filling reactions may be predictable. PMID:26041773

  18. Sequence-based Network Completion Reveals the Integrality of Missing Reactions in Metabolic Networks.

    Science.gov (United States)

    Krumholz, Elias W; Libourel, Igor G L

    2015-07-31

    Genome-scale metabolic models are central in connecting genotypes to metabolic phenotypes. However, even for well studied organisms, such as Escherichia coli, draft networks do not contain a complete biochemical network. Missing reactions are referred to as gaps. These gaps need to be filled to enable functional analysis, and gap-filling choices influence model predictions. To investigate whether functional networks existed where all gap-filling reactions were supported by sequence similarity to annotated enzymes, four draft networks were supplemented with all reactions from the Model SEED database for which minimal sequence similarity was found in their genomes. Quadratic programming revealed that the number of reactions that could partake in a gap-filling solution was vast: 3,270 in the case of E. coli, where 72% of the metabolites in the draft network could connect a gap-filling solution. Nonetheless, no network could be completed without the inclusion of orphaned enzymes, suggesting that parts of the biochemistry integral to biomass precursor formation are uncharacterized. However, many gap-filling reactions were well determined, and the resulting networks showed improved prediction of gene essentiality compared with networks generated through canonical gap filling. In addition, gene essentiality predictions that were sensitive to poorly determined gap-filling reactions were of poor quality, suggesting that damage to the network structure resulting from the inclusion of erroneous gap-filling reactions may be predictable. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  19. Automated Discovery of Complex Reaction Networks: Reaction Topology, Thermochemistry and Kinetics

    Science.gov (United States)

    2015-07-08

    Pfaendtner, “ Car –Parrinello Molecular Dynamics + Metadynamics Study of High- Temperature Methanol Oxidation Reactions Using Generic Collective Variables”, J...release. 13. SUPPLEMENTARY NOTES 14. ABSTRACT Understanding the combustion mechanism of jet fuel is essential for the design of stable, responsive...optimized reaction networks were generated. The methodology was applied to study methanol oxidation, prediction of ethylene combustion mechanism and

  20. Sensitivity of chemical reaction networks: a structural approach. 1. Examples and the carbon metabolic network.

    Science.gov (United States)

    Mochizuki, Atsushi; Fiedler, Bernold

    2015-02-21

    In biological cells, chemical reaction pathways lead to complex network systems like metabolic networks. One experimental approach to the dynamics of such systems examines their "sensitivity": each enzyme mediating a reaction in the system is increased/decreased or knocked out separately, and the responses in the concentrations of chemicals or their fluxes are observed. In this study, we present a mathematical method, named structural sensitivity analysis, to determine the sensitivity of reaction systems from information on the network alone. We investigate how the sensitivity responses of chemicals in a reaction network depend on the structure of the network, and on the position of the perturbed reaction in the network. We establish and prove some general rules which relate the sensitivity response to the structure of the underlying network. We describe a hierarchical pattern in the flux response which is governed by branchings in the network. We apply our method to several hypothetical and real life chemical reaction networks, including the metabolic network of the Escherichia coli TCA cycle. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. 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.

  2. 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.

  3. 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

    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......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...... 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...

  4. 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.

  5. 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...... of the dynamical system. The method has been tested in a wide range of systems....

  6. 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

  7. Chemical reaction network designs for asynchronous logic circuits.

    Science.gov (United States)

    Cardelli, Luca; Kwiatkowska, Marta; Whitby, Max

    2018-01-01

    Chemical reaction networks (CRNs) are a versatile language for describing the dynamical behaviour of chemical kinetics, capable of modelling a variety of digital and analogue processes. While CRN designs for synchronous sequential logic circuits have been proposed and their implementation in DNA demonstrated, a physical realisation of these devices is difficult because of their reliance on a clock. Asynchronous sequential logic, on the other hand, does not require a clock, and instead relies on handshaking protocols to ensure the temporal ordering of different phases of the computation. This paper provides novel CRN designs for the construction of asynchronous logic, arithmetic and control flow elements based on a bi-molecular reaction motif with catalytic reactions and uniform reaction rates. We model and validate the designs for the deterministic and stochastic semantics using Microsoft's GEC tool and the probabilistic model checker PRISM, demonstrating their ability to emulate the function of asynchronous components under low molecular count.

  8. 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.

  9. Chemical reaction network approaches to Biochemical Systems Theory.

    Science.gov (United States)

    Arceo, Carlene Perpetua P; Jose, Editha C; Marin-Sanguino, Alberto; Mendoza, Eduardo R

    2015-11-01

    This paper provides a framework to represent a Biochemical Systems Theory (BST) model (in either GMA or S-system form) as a chemical reaction network with power law kinetics. Using this representation, some basic properties and the application of recent results of Chemical Reaction Network Theory regarding steady states of such systems are shown. In particular, Injectivity Theory, including network concordance [36] and the Jacobian Determinant Criterion [43], a "Lifting Theorem" for steady states [26] and the comprehensive results of Müller and Regensburger [31] on complex balanced equilibria are discussed. A partial extension of a recent Emulation Theorem of Cardelli for mass action systems [3] is derived for a subclass of power law kinetic systems. However, it is also shown that the GMA and S-system models of human purine metabolism [10] do not display the reactant-determined kinetics assumed by Müller and Regensburger and hence only a subset of BST models can be handled with their approach. Moreover, since the reaction networks underlying many BST models are not weakly reversible, results for non-complex balanced equilibria are also needed. Copyright © 2015 Elsevier Inc. All rights reserved.

  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. Photochemical Control over Oscillations in Chemical Reaction Networks.

    Science.gov (United States)

    Pogodaev, Aleksandr A; Wong, Albert S Y; Huck, Wilhelm T S

    2017-11-01

    Systems chemistry aims to emulate the functional behavior observed in living systems by constructing chemical reaction networks (CRNs) with well-defined dynamic properties. Future expansion of the complexity of these systems would require external control to tune behavior and temporal organization of such CRNs. In this work, we design and implement a photolabile probe, which upon irradiation strengthens the negative feedback loop of a CRN that produces oscillations of trypsin under out-of-equilibrium conditions. By changing the timing and duration of irradiation, we can tailor the temporal response of the network.

  12. 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.

  13. 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.

  14. The QSE-reduced Nuclear Reaction Network for Silicon Burning

    Energy Technology Data Exchange (ETDEWEB)

    Hix, William Raphael [ORNL; Parete-Koon, Suzanne T. [University of Tennessee, Knoxville (UTK); Freiburghaus, Christian [Universitat Basel, Switzerland; Thielemann, Friedrich-Karl W. [Universitat Basel, Switzerland

    2007-01-01

    Iron and neighboring nuclei 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 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 a new hybrid equilibrium network scheme which takes advantage of this quasi-equilibrium in order to reduce the number of independent variables calculated. This allows accurate prediction of the nuclear abundance evolution, deleptonization, and energy generation at a greatly reduced computational cost when compared to a conventional nuclear reaction network. During silicon burning, the resultant QSE-reduced network is approximately an order of magnitude faster than the full network it replaces and requires the tracking of less than a third as many abundance variables, 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.

  15. PFLOTRAN: Recent Developments Facilitating Massively-Parallel Reactive Biogeochemical Transport

    Science.gov (United States)

    Hammond, G. E.

    2015-12-01

    With the recent shift towards modeling carbon and nitrogen cycling in support of climate-related initiatives, emphasis has been placed on incorporating increasingly mechanistic biogeochemistry within Earth system models to more accurately predict the response of terrestrial processes to natural and anthropogenic climate cycles. PFLOTRAN is an open-source subsurface code that is specialized for simulating multiphase flow and multicomponent biogeochemical transport on supercomputers. The object-oriented code was designed with modularity in mind and has been coupled with several third-party simulators (e.g. CLM to simulate land surface processes and E4D for coupled hydrogeophysical inversion). Central to PFLOTRAN's capabilities is its ability to simulate tightly-coupled reactive transport processes. This presentation focuses on recent enhancements to the code that enable the solution of large parameterized biogeochemical reaction networks with numerous chemical species. PFLOTRAN's "reaction sandbox" is described, which facilitates the implementation of user-defined reaction networks without the need for a comprehensive understanding of PFLOTRAN software infrastructure. The reaction sandbox is written in modern Fortran (2003-2008) and leverages encapsulation, inheritance, and polymorphism to provide the researcher with a flexible workspace for prototyping reactions within a massively parallel flow and transport simulation framework. As these prototypical reactions mature into well-accepted implementations, they can be incorporated into PFLOTRAN as native biogeochemistry capability. Users of the reaction sandbox are encouraged to upload their source code to PFLOTRAN's main source code repository, including the addition of simple regression tests to better ensure the long-term code compatibility and validity of simulation results.

  16. Scalable Parameter Estimation for Genome-Scale Biochemical Reaction Networks

    Science.gov (United States)

    Kaltenbacher, Barbara; Hasenauer, Jan

    2017-01-01

    Mechanistic mathematical modeling of biochemical reaction networks using ordinary differential equation (ODE) models has improved our understanding of small- and medium-scale biological processes. While the same should in principle hold for large- and genome-scale processes, the computational methods for the analysis of ODE models which describe hundreds or thousands of biochemical species and reactions are missing so far. While individual simulations are feasible, the inference of the model parameters from experimental data is computationally too intensive. In this manuscript, we evaluate adjoint sensitivity analysis for parameter estimation in large scale biochemical reaction networks. We present the approach for time-discrete measurement and compare it to state-of-the-art methods used in systems and computational biology. Our comparison reveals a significantly improved computational efficiency and a superior scalability of adjoint sensitivity analysis. The computational complexity is effectively independent of the number of parameters, enabling the analysis of large- and genome-scale models. Our study of a comprehensive kinetic model of ErbB signaling shows that parameter estimation using adjoint sensitivity analysis requires a fraction of the computation time of established methods. The proposed method will facilitate mechanistic modeling of genome-scale cellular processes, as required in the age of omics. PMID:28114351

  17. 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.

  18. Attractor for a Reaction-Diffusion System Modeling Cancer Network

    Directory of Open Access Journals (Sweden)

    Xueyong Chen

    2014-01-01

    Full Text Available A reaction-diffusion cancer network regulated by microRNA is considered in this paper. We study the asymptotic behavior of solution and show the existence of global uniformly bounded solution to the system in a bounded domain Ω⊂Rn. Some estimates and asymptotic compactness of the solutions are proved. As a result, we establish the existence of the global attractor in L2(Ω×L2(Ω and prove that the solution converges to stable steady states. These results can help to understand the dynamical character of cancer network and propose a new insight to study the mechanism of cancer. In the end, the numerical simulation shows that the analytical results agree with numerical simulation.

  19. 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.

  20. Adaptive hybrid simulations for multiscale stochastic reaction networks

    International Nuclear Information System (INIS)

    Hepp, Benjamin; Gupta, Ankit; Khammash, Mustafa

    2015-01-01

    The probability distribution describing the state of a Stochastic Reaction Network (SRN) evolves according to the Chemical Master Equation (CME). It is common to estimate its solution using Monte Carlo methods such as the Stochastic Simulation Algorithm (SSA). In many cases, these simulations can take an impractical amount of computational time. Therefore, many methods have been developed that approximate sample paths of the underlying stochastic process and estimate the solution of the CME. A prominent class of these methods include hybrid methods that partition the set of species and the set of reactions into discrete and continuous subsets. Such a partition separates the dynamics into a discrete and a continuous part. Simulating such a stochastic process can be computationally much easier than simulating the exact discrete stochastic process with SSA. Moreover, the quasi-stationary assumption to approximate the dynamics of fast subnetworks can be applied for certain classes of networks. However, as the dynamics of a SRN evolves, these partitions may have to be adapted during the simulation. We develop a hybrid method that approximates the solution of a CME by automatically partitioning the reactions and species sets into discrete and continuous components and applying the quasi-stationary assumption on identifiable fast subnetworks. Our method does not require any user intervention and it adapts to exploit the changing timescale separation between reactions and/or changing magnitudes of copy-numbers of constituent species. We demonstrate the efficiency of the proposed method by considering examples from systems biology and showing that very good approximations to the exact probability distributions can be achieved in significantly less computational time. This is especially the case for systems with oscillatory dynamics, where the system dynamics change considerably throughout the time-period of interest

  1. 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.

  2. 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.

  3. 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

  4. Pore-scale network modeling of microbially induced calcium carbonate precipitation : Insight into scale dependence of biogeochemical reaction rates

    NARCIS (Netherlands)

    Qin, Chao-Zhong; Hassanizadeh, S. Majid; Ebigbo, Anozie

    2016-01-01

    The engineering of microbially induced calcium carbonate precipitation (MICP) has attracted much attention in a number of applications, such as sealing of CO2 leakage pathways, soil stabilization, and subsurface remediation of radionuclides and toxic metals. The goal of this work is to gain insight

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks

    Energy Technology Data Exchange (ETDEWEB)

    Nelson Butuk

    2006-09-21

    This is an annual technical report for the work done over the last year (period ending 9/30/2005) on the project titled ''Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks''. The aim of the project is to develop an efficient chemistry model for combustion simulations. The reduced chemistry model will be developed mathematically without the need of having extensive knowledge of the chemistry involved. To aid in the development of the model, Neural Networks (NN) will be used via a new network topology know as Non-linear Principal Components Analysis (NPCA). We report on the significant development made in developing a truly meshfree computational fluid dynamics (CFD) flow solver to be coupled to NPCA. First, the procedure of obtaining nearly analytic accurate first order derivatives using the complex step method (CSM) is extended to include computation of accurate meshfree second order derivatives via a theorem described in this report. Next, boosted generalized regression neural network (BGRNN), described in our previous report is combined with CSM and used to obtain complete solution of a hard to solve wave dominated sample second order partial differential equation (PDE): the cubic Schrodinger equation. The resulting algorithm is a significant improvement of the meshfree technique of smooth particle hydrodynamics method (SPH). It is suggested that the demonstrated meshfree technique be termed boosted smooth particle hydrodynamics method (BSPH). Some of the advantages of BSPH over other meshfree methods include; it is of higher order accuracy than SPH; compared to other meshfree methods, it is completely meshfree and does not require any background meshes; It does not involve any construction of shape function with their associated solution of possibly ill conditioned matrix equations; compared to some SPH techniques, no equation for the smoothing parameter is required; finally it is easy to program.

  10. 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.

  11. Exact probability distributions of selected species in stochastic chemical reaction networks.

    Science.gov (United States)

    López-Caamal, Fernando; Marquez-Lago, Tatiana T

    2014-09-01

    Chemical reactions are discrete, stochastic events. As such, the species' molecular numbers can be described by an associated master equation. However, handling such an equation may become difficult due to the large size of reaction networks. A commonly used approach to forecast the behaviour of reaction networks is to perform computational simulations of such systems and analyse their outcome statistically. This approach, however, might require high computational costs to provide accurate results. In this paper we opt for an analytical approach to obtain the time-dependent solution of the Chemical Master Equation for selected species in a general reaction network. When the reaction networks are composed exclusively of zeroth and first-order reactions, this analytical approach significantly alleviates the computational burden required by simulation-based methods. By building upon these analytical solutions, we analyse a general monomolecular reaction network with an arbitrary number of species to obtain the exact marginal probability distribution for selected species. Additionally, we study two particular topologies of monomolecular reaction networks, namely (i) an unbranched chain of monomolecular reactions with and without synthesis and degradation reactions and (ii) a circular chain of monomolecular reactions. We illustrate our methodology and alternative ways to use it for non-linear systems by analysing a protein autoactivation mechanism. Later, we compare the computational load required for the implementation of our results and a pure computational approach to analyse an unbranched chain of monomolecular reactions. Finally, we study calcium ions gates in the sarco/endoplasmic reticulum mediated by ryanodine receptors.

  12. A new dynamical layout algorithm for complex biochemical reaction networks.

    Science.gov (United States)

    Wegner, Katja; Kummer, Ursula

    2005-08-26

    To study complex biochemical reaction networks in living cells researchers more and more rely on databases and computational methods. In order to facilitate computational approaches, visualisation techniques are highly important. Biochemical reaction networks, e.g. metabolic pathways are often depicted as graphs and these graphs should be drawn dynamically to provide flexibility in the context of different data. Conventional layout algorithms are not sufficient for every kind of pathway in biochemical research. This is mainly due to certain conventions to which biochemists/biologists are used to and which are not in accordance to conventional layout algorithms. A number of approaches has been developed to improve this situation. Some of these are used in the context of biochemical databases and make more or less use of the information in these databases to aid the layout process. However, visualisation becomes also more and more important in modelling and simulation tools which mostly do not offer additional connections to databases. Therefore, layout algorithms used in these tools have to work independently of any databases. In addition, all of the existing algorithms face some limitations with respect to the number of edge crossings when it comes to larger biochemical systems due to the interconnectivity of these. Last but not least, in some cases, biochemical conventions are not met properly. Out of these reasons we have developed a new algorithm which tackles these problems by reducing the number of edge crossings in complex systems, taking further biological conventions into account to identify and visualise cycles. Furthermore the algorithm is independent from database information in order to be easily adopted in any application. It can also be tested as part of the SimWiz package (free to download for academic users at 1). The new algorithm reduces the complexity of pathways, as well as edge crossings and edge length in the resulting graphical representation

  13. A new dynamical layout algorithm for complex biochemical reaction networks

    Directory of Open Access Journals (Sweden)

    Kummer Ursula

    2005-08-01

    Full Text Available Abstract Background To study complex biochemical reaction networks in living cells researchers more and more rely on databases and computational methods. In order to facilitate computational approaches, visualisation techniques are highly important. Biochemical reaction networks, e.g. metabolic pathways are often depicted as graphs and these graphs should be drawn dynamically to provide flexibility in the context of different data. Conventional layout algorithms are not sufficient for every kind of pathway in biochemical research. This is mainly due to certain conventions to which biochemists/biologists are used to and which are not in accordance to conventional layout algorithms. A number of approaches has been developed to improve this situation. Some of these are used in the context of biochemical databases and make more or less use of the information in these databases to aid the layout process. However, visualisation becomes also more and more important in modelling and simulation tools which mostly do not offer additional connections to databases. Therefore, layout algorithms used in these tools have to work independently of any databases. In addition, all of the existing algorithms face some limitations with respect to the number of edge crossings when it comes to larger biochemical systems due to the interconnectivity of these. Last but not least, in some cases, biochemical conventions are not met properly. Results Out of these reasons we have developed a new algorithm which tackles these problems by reducing the number of edge crossings in complex systems, taking further biological conventions into account to identify and visualise cycles. Furthermore the algorithm is independent from database information in order to be easily adopted in any application. It can also be tested as part of the SimWiz package (free to download for academic users at 1. Conclusion The new algorithm reduces the complexity of pathways, as well as edge crossings

  14. 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

  15. 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

  16. Defect reaction network in Si-doped InAs. Numerical predictions.

    Energy Technology Data Exchange (ETDEWEB)

    Schultz, Peter A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-05-01

    This Report characterizes the defects in the def ect reaction network in silicon - doped, n - type InAs predicted with first principles density functional theory. The reaction network is deduced by following exothermic defect reactions starting with the initially mobile interstitial defects reacting with common displacement damage defects in Si - doped InAs , until culminating in immobile reaction p roducts. The defect reactions and reaction energies are tabulated, along with the properties of all the silicon - related defects in the reaction network. This Report serves to extend the results for the properties of intrinsic defects in bulk InAs as colla ted in SAND 2013 - 2477 : Simple intrinsic defects in InAs : Numerical predictions to include Si - containing simple defects likely to be present in a radiation - induced defect reaction sequence . This page intentionally left blank

  17. Coupled in situ Ammonium and Nitrate analyses of a tidally dominated estuary: New developments from the Elkhorn Slough Land/Ocean Biogeochemical Observatory network

    Science.gov (United States)

    Gibson, P. J.; Plant, J.; Johnson, K. S.

    2012-12-01

    For nearly nine years the Elkhorn Slough Land/Ocean Biogeochemical Observatory (LOBO) network of moorings has been delivering freely available hourly data to the web in near real time. Each mooring hosts a suite of instruments including an ISUS nitrate sensor. In addition to providing valuable information on ecosystem scale processes, the moorings serve as ideal test platforms for novel in situ chemical sensors & analyzers developed by the Monterey Bay Aquarium Research Institute. The recent addition of a newly developed in situ NH4+ analyzer, the DigiScan-II, has provided additional insights into N cycling mechanisms within the slough. The analysis method estimates NH4+ concentration via base conversion to NH3 gas and diffusion across a membrane into an acid carrier stream with subsequent conductivity detection. Although this new NH4+ analyzer is reagent based, it was developed to be relatively cheap, robust, and configurable for a range of deployment options and requires minimal, infrequent maintenance that is ultimately governed by battery life. The fundamental DigiScan-II platform can also be used for other analyses of interest, such as PO4 or CT (total inorganic carbon), by swapping the necessary reagents and components and by making minor code modifications. For deployment in Elkhorn Slough, the NH4+ DigiScan-II was configured for mid-scale concentration detection with a linear calibration range of 30.0 μM NH4+. The flux of different forms of bioavailable DIN through the system is driven by runoff inputs, tidal exchange, and biological processing. Large inputs of NO3- are sourced from the agriculturally influenced Old Salinas River (OSR), which enters the Slough near the estuary mouth and confluence with Monterey Bay. Rising ocean tides force this eutrophied water mass up into the slough where it is accessed by various biological communities during the course of the tidal period. Mass balance estimates suggest there is an imbalance between the amount of NO3

  18. Stochastic analysis of Chemical Reaction Networks using Linear Noise Approximation.

    Science.gov (United States)

    Cardelli, Luca; Kwiatkowska, Marta; Laurenti, Luca

    2016-11-01

    Stochastic evolution of Chemical Reactions Networks (CRNs) over time is usually analyzed through solving the Chemical Master Equation (CME) or performing extensive simulations. Analysing stochasticity is often needed, particularly when some molecules occur in low numbers. Unfortunately, both approaches become infeasible if the system is complex and/or it cannot be ensured that initial populations are small. We develop a probabilistic logic for CRNs that enables stochastic analysis of the evolution of populations of molecular species. We present an approximate model checking algorithm based on the Linear Noise Approximation (LNA) of the CME, whose computational complexity is independent of the population size of each species and polynomial in the number of different species. The algorithm requires the solution of first order polynomial differential equations. We prove that our approach is valid for any CRN close enough to the thermodynamical limit. However, we show on four case studies that it can still provide good approximation even for low molecule counts. Our approach enables rigorous analysis of CRNs that are not analyzable by solving the CME, but are far from the deterministic limit. Moreover, it can be used for a fast approximate stochastic characterization of a CRN. Copyright © 2016 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

  19. Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu

    Science.gov (United States)

    Zhang, Xiao-Jie; Shang, Cheng; Liu, Zhi-Pan

    2017-10-01

    Heterogeneous catalytic reactions on surface and interfaces are renowned for ample intermediate adsorbates and complex reaction networks. The common practice to reveal the reaction mechanism is via theoretical computation, which locates all likely transition states based on the pre-guessed reaction mechanism. Here we develop a new theoretical method, namely, stochastic surface walking (SSW)-Cat method, to resolve the lowest energy reaction pathway of heterogeneous catalytic reactions, which combines our recently developed SSW global structure optimization and SSW reaction sampling. The SSW-Cat is automated and massively parallel, taking a rough reaction pattern as input to guide reaction search. We present the detailed algorithm, discuss the key features, and demonstrate the efficiency in a model catalytic reaction, water-gas shift reaction on Cu(111) (CO + H2O → CO2 + H2). The SSW-Cat simulation shows that water dissociation is the rate-determining step and formic acid (HCOOH) is the kinetically favorable product, instead of the observed final products, CO2 and H2. It implies that CO2 and H2 are secondary products from further decomposition of HCOOH at high temperatures. Being a general purpose tool for reaction prediction, the SSW-Cat may be utilized for rational catalyst design via large-scale computations.

  20. Accelerated Gillespie Algorithm for Gas–Grain Reaction Network Simulations Using Quasi-steady-state Assumption

    Science.gov (United States)

    Chang, Qiang; Lu, Yang; Quan, Donghui

    2017-12-01

    Although the Gillespie algorithm is accurate in simulating gas–grain reaction networks, so far its computational cost is so expensive that it cannot be used to simulate chemical reaction networks that include molecular hydrogen accretion or the chemical evolution of protoplanetary disks. We present an accelerated Gillespie algorithm that is based on a quasi-steady-state assumption with the further approximation that the population distribution of transient species depends only on the accretion and desorption processes. The new algorithm is tested against a few reaction networks that are simulated by the regular Gillespie algorithm. We found that the less likely it is that transient species are formed and destroyed on grain surfaces, the more accurate the new method is. We also apply the new method to simulate reaction networks that include molecular hydrogen accretion. The results show that surface chemical reactions involving molecular hydrogen are not important for the production of surface species under standard physical conditions of dense molecular clouds.

  1. 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

  2. Computing weakly reversible linearly conjugate chemical reaction networks with minimal deficiency.

    Science.gov (United States)

    Johnston, Matthew D; Siegel, David; Szederkényi, Gábor

    2013-01-01

    Mass-action kinetics is frequently used in systems biology to model the behavior of interacting chemical species. Many important dynamical properties are known to hold for such systems if their underlying networks are weakly reversible and have a low deficiency. In particular, the Deficiency Zero and Deficiency One Theorems guarantee strong regularity with regards to the number and stability of positive equilibrium states. It is also known that chemical reaction networks with distinct reaction structure can admit mass-action systems with the same qualitative dynamics. The theory of linear conjugacy encapsulates the cases where this relationship is captured by a linear transformation. In this paper, we propose a mixed-integer linear programming algorithm capable of determining the minimal deficiency weakly reversible reaction network which admits a mass-action system which is linearly conjugate to a given reaction network. Copyright © 2012 Elsevier Inc. All rights reserved.

  3. Deterministic and stochastic simulation and analysis of biochemical reaction networks the lactose operon example.

    Science.gov (United States)

    Yildirim, Necmettin; Kazanci, Caner

    2011-01-01

    A brief introduction to mathematical modeling of biochemical regulatory reaction networks is presented. Both deterministic and stochastic modeling techniques are covered with examples from enzyme kinetics, coupled reaction networks with oscillatory dynamics and bistability. The Yildirim-Mackey model for lactose operon is used as an example to discuss and show how deterministic and stochastic methods can be used to investigate various aspects of this bacterial circuit. © 2011 Elsevier Inc. All rights reserved.

  4. 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

  5. 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

  6. Reaction schemes visualized in network form: the syntheses of strychnine as an example.

    Science.gov (United States)

    Proudfoot, John R

    2013-05-24

    Representation of synthesis sequences in a network form provides an effective method for the comparison of multiple reaction schemes and an opportunity to emphasize features such as reaction scale that are often relegated to experimental sections. An example of data formatting that allows construction of network maps in Cytoscape is presented, along with maps that illustrate the comparison of multiple reaction sequences, comparison of scaffold changes within sequences, and consolidation to highlight common key intermediates used across sequences. The 17 different synthetic routes reported for strychnine are used as an example basis set. The reaction maps presented required a significant data extraction and curation, and a standardized tabular format for reporting reaction information, if applied in a consistent way, could allow the automated combination of reaction information across different sources.

  7. 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...

  8. 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

  9. Thiazolidinones derived from dynamic systemic resolution of complex reversible-reaction networks.

    Science.gov (United States)

    Zhang, Yan; Ramström, Olof

    2014-03-17

    A complex dynamic system based on a network of multiple reversible reactions has been established. The network was applied to a dynamic systemic resolution protocol based on kinetically controlled lipase-catalyzed transformations. This resulted in the formation of cyclized products, where two thiazolidinone compounds were efficiently produced from a range of potential transformations.

  10. [The psychoimmunological network og panic disorders, agoraphobia and allergic reactions].

    Science.gov (United States)

    Schmidt-Traub, S

    1995-02-01

    While treating panic and agoraphobia patients with behaviour therapy, a high frequency of allergic reaction of the IgE-mediated type I was observed. Panic disorder, agoraphobia, allergic disorder, and vasomotor reactions are briefly discussed in the framework of psycho-endocrino-immunological research. A pilot study had shown a high correlation between panic disorder with and without agoraphobia and allergic reaction. A controlled study was then planned to test the hypothesized psychoimmunological relationship. 100 allergic patients, 79 panic/agoraphobic patients, and 66 controls underwent psychodiagnostic and allergic screening. 70% of the anxiety patients responded to test allergens with IgE-mediated type-I immediate reactions in comparison to 28% of the control persons. Another 15% of the panic patients reacted to nickle compound with type-IV delayed skin reactions (7% of the controls). Conversely, 10% of the allergic patients suffered from panic disorder (45% had experienced panic attacks) in contrast to 2% of the controls (24% of these reported panic attacks). The relative risk for allergic patients to develop panic disorder with and without agoraphobia is obviously five times as high as for controls. With this assumption of a psychoimmunological preparedness in mind, a behavioural medical diagnostic and therapeutic concept seems more adequate in coping both with panic/agoraphobia and allergic disorder.

  11. METANNOGEN: compiling features of biochemical reactions needed for the reconstruction of metabolic networks

    Directory of Open Access Journals (Sweden)

    Holzhütter Hermann-Georg

    2007-01-01

    Full Text Available Abstract Background One central goal of computational systems biology is the mathematical modelling of complex metabolic reaction networks. The first and most time-consuming step in the development of such models consists in the stoichiometric reconstruction of the network, i. e. compilation of all metabolites, reactions and transport processes relevant to the considered network and their assignment to the various cellular compartments. Therefore an information system is required to collect and manage data from different databases and scientific literature in order to generate a metabolic network of biochemical reactions that can be subjected to further computational analyses. Results The computer program METANNOGEN facilitates the reconstruction of metabolic networks. It uses the well-known database of biochemical reactions KEGG of biochemical reactions as primary information source from which biochemical reactions relevant to the considered network can be selected, edited and stored in a separate, user-defined database. Reactions not contained in KEGG can be entered manually into the system. To aid the decision whether or not a reaction selected from KEGG belongs to the considered network METANNOGEN contains information of SWISSPROT and ENSEMBL and provides Web links to a number of important information sources like METACYC, BRENDA, NIST, and REACTOME. If a reaction is reported to occur in more than one cellular compartment, a corresponding number of reactions is generated each referring to one specific compartment. Transport processes of metabolites are entered like chemical reactions where reactants and products have different compartment attributes. The list of compartmentalized biochemical reactions and membrane transport processes compiled by means of METANNOGEN can be exported as an SBML file for further computational analysis. METANNOGEN is highly customizable with respect to the content of the SBML output file, additional data

  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. 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.

  14. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. Metabolomics in epidemiology: from metabolite concentrations to integrative reaction networks.

    Science.gov (United States)

    Fearnley, Liam G; Inouye, Michael

    2016-10-01

    Metabolomics is becoming feasible for population-scale studies of human disease. In this review, we survey epidemiological studies that leverage metabolomics and multi-omics to gain insight into disease mechanisms. We outline key practical, technological and analytical limitations while also highlighting recent successes in integrating these data. The use of multi-omics to infer reaction rates is discussed as a potential future direction for metabolomics research, as a means of identifying biomarkers as well as inferring causality. Furthermore, we highlight established analysis approaches as well as simulation-based methods currently used in single- and multi-cell levels in systems biology. © The Author 2016. Published by Oxford University Press on behalf of the International Epidemiological Association.

  1. 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)

  2. 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.

  3. 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)

  4. A stronger necessary condition for the multistationarity of chemical reaction networks.

    Science.gov (United States)

    Soliman, Sylvain

    2013-11-01

    Biochemical reaction networks grow bigger and bigger, fed by the high-throughput data provided by biologists and bred in open repositories of models allowing merging and evolution. Nevertheless, since the available data is still very far from permitting the identification of the increasing number of kinetic parameters of such models, the necessity of structural analyses for describing the dynamics of chemical networks appears stronger every day. Using the structural information, notably from the stoichiometric matrix, of a biochemical reaction system, we state a more strict version of the famous Thomas' necessary condition for multistationarity. In particular, the obvious cases where Thomas' condition was trivially satisfied, mutual inhibition due to a multimolecular reaction and mutual activation due to a reversible reaction, can now easily be ruled out. This more strict condition shall not be seen as some version of Thomas' circuit functionality for the continuous case but rather as related and complementary to the whole domain of the structural analysis of (bio)chemical reaction systems, as pioneered by the chemical reaction network theory.

  5. 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

  6. Markov chain aggregation and its applications to combinatorial reaction networks.

    Science.gov (United States)

    Ganguly, Arnab; Petrov, Tatjana; Koeppl, Heinz

    2014-09-01

    We consider a continuous-time Markov chain (CTMC) whose state space is partitioned into aggregates, and each aggregate is assigned a probability measure. A sufficient condition for defining a CTMC over the aggregates is presented as a variant of weak lumpability, which also characterizes that the measure over the original process can be recovered from that of the aggregated one. We show how the applicability of de-aggregation depends on the initial distribution. The application section is devoted to illustrate how the developed theory aids in reducing CTMC models of biochemical systems particularly in connection to protein-protein interactions. We assume that the model is written by a biologist in form of site-graph-rewrite rules. Site-graph-rewrite rules compactly express that, often, only a local context of a protein (instead of a full molecular species) needs to be in a certain configuration in order to trigger a reaction event. This observation leads to suitable aggregate Markov chains with smaller state spaces, thereby providing sufficient reduction in computational complexity. This is further exemplified in two case studies: simple unbounded polymerization and early EGFR/insulin crosstalk.

  7. Global sensitivity analysis in stochastic simulators of uncertain reaction networks

    KAUST Repository

    Navarro, María

    2016-12-26

    Stochastic models of chemical systems are often subjected to uncertainties in kinetic parameters in addition to the inherent random nature of their dynamics. Uncertainty quantification in such systems is generally achieved by means of sensitivity analyses in which one characterizes the variability with the uncertain kinetic parameters of the first statistical moments of model predictions. In this work, we propose an original global sensitivity analysis method where the parametric and inherent variability sources are both treated through Sobol’s decomposition of the variance into contributions from arbitrary subset of uncertain parameters and stochastic reaction channels. The conceptual development only assumes that the inherent and parametric sources are independent, and considers the Poisson processes in the random-time-change representation of the state dynamics as the fundamental objects governing the inherent stochasticity. A sampling algorithm is proposed to perform the global sensitivity analysis, and to estimate the partial variances and sensitivity indices characterizing the importance of the various sources of variability and their interactions. The birth-death and Schlögl models are used to illustrate both the implementation of the algorithm and the richness of the proposed analysis method. The output of the proposed sensitivity analysis is also contrasted with a local derivative-based sensitivity analysis method classically used for this type of systems.

  8. 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)

  9. 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)

  10. Reduction of multiscale stochastic biochemical reaction networks using exact moment derivation.

    Directory of Open Access Journals (Sweden)

    Jae Kyoung Kim

    2017-06-01

    Full Text Available Biochemical reaction networks (BRNs in a cell frequently consist of reactions with disparate timescales. The stochastic simulations of such multiscale BRNs are prohibitively slow due to high computational cost for the simulations of fast reactions. One way to resolve this problem uses the fact that fast species regulated by fast reactions quickly equilibrate to their stationary distribution while slow species are unlikely to be changed. Thus, on a slow timescale, fast species can be replaced by their quasi-steady state (QSS: their stationary conditional expectation values for given slow species. As the QSS are determined solely by the state of slow species, such replacement leads to a reduced model, where fast species are eliminated. However, it is challenging to derive the QSS in the presence of nonlinear reactions. While various approximation schemes for the QSS have been developed, they often lead to considerable errors. Here, we propose two classes of multiscale BRNs which can be reduced by deriving an exact QSS rather than approximations. Specifically, if fast species constitute either a feedforward network or a complex balanced network, the reduced model based on the exact QSS can be derived. Such BRNs are frequently observed in a cell as the feedforward network is one of fundamental motifs of gene or protein regulatory networks. Furthermore, complex balanced networks also include various types of fast reversible bindings such as bindings between transcriptional factors and gene regulatory sites. The reduced models based on exact QSS, which can be calculated by the computational packages provided in this work, accurately approximate the slow scale dynamics of the original full model with much lower computational cost.

  11. 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.

  12. 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.

  13. 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

  14. 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

  15. Self-Organized Stationary Patterns in Networks of Bistable Chemical Reactions.

    Science.gov (United States)

    Kouvaris, Nikos E; Sebek, Michael; Mikhailov, Alexander S; Kiss, István Z

    2016-10-10

    Experiments with networks of discrete reactive bistable electrochemical elements organized in regular and nonregular tree networks are presented to confirm an alternative to the Turing mechanism for the formation of self-organized stationary patterns. The results show that the pattern formation can be described by the identification of domains that can be activated individually or in combinations. The method also enabled the localization of chemical reactions to network substructures and the identification of critical sites whose activation results in complete activation of the system. Although the experiments were performed with a specific nickel electrodissolution system, they reproduced all the salient dynamic behavior of a general network model with a single nonlinearity parameter. Thus, the considered pattern-formation mechanism is very robust, and similar behavior can be expected in other natural or engineered networked systems that exhibit, at least locally, a treelike structure. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. 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.)

  17. 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.

  18. 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...

  19. Recursively constructing analytic expressions for equilibrium distributions of stochastic biochemical reaction networks.

    Science.gov (United States)

    Meng, X Flora; Baetica, Ania-Ariadna; Singhal, Vipul; Murray, Richard M

    2017-05-01

    Noise is often indispensable to key cellular activities, such as gene expression, necessitating the use of stochastic models to capture its dynamics. The chemical master equation (CME) is a commonly used stochastic model of Kolmogorov forward equations that describe how the probability distribution of a chemically reacting system varies with time. Finding analytic solutions to the CME can have benefits, such as expediting simulations of multiscale biochemical reaction networks and aiding the design of distributional responses. However, analytic solutions are rarely known. A recent method of computing analytic stationary solutions relies on gluing simple state spaces together recursively at one or two states. We explore the capabilities of this method and introduce algorithms to derive analytic stationary solutions to the CME. We first formally characterize state spaces that can be constructed by performing single-state gluing of paths, cycles or both sequentially. We then study stochastic biochemical reaction networks that consist of reversible, elementary reactions with two-dimensional state spaces. We also discuss extending the method to infinite state spaces and designing the stationary behaviour of stochastic biochemical reaction networks. Finally, we illustrate the aforementioned ideas using examples that include two interconnected transcriptional components and biochemical reactions with two-dimensional state spaces. © 2017 The Author(s).

  20. A novel Chemical Reaction Optimization based Higher order Neural Network (CRO-HONN for nonlinear classification

    Directory of Open Access Journals (Sweden)

    Janmenjoy Nayak

    2015-09-01

    Full Text Available In this paper, a Chemical Reaction Optimization (CRO based higher order neural network with a single hidden layer called Pi–Sigma Neural Network (PSNN has been proposed for data classification which maintains fast learning capability and avoids the exponential increase of number of weights and processing units. CRO is a recent metaheuristic optimization algorithm inspired by chemical reactions, free from intricate operator and parameter settings such as other algorithms and loosely couples chemical reactions with optimization. The performance of the proposed CRO-PSNN has been tested with various benchmark datasets from UCI machine learning repository and compared with the resulting performance of PSNN, GA-PSNN, PSO-PSNN. The methods have been implemented in MATLAB and the accuracy measures have been tested by using the ANOVA statistical tool. Experimental results show that the proposed method is fast, steady and reliable and provides better classification accuracy than others.

  1. 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.

  2. On a theory of stability for nonlinear stochastic chemical reaction networks

    Science.gov (United States)

    Smadbeck, Patrick; Kaznessis, Yiannis N.

    2015-01-01

    We present elements of a stability theory for small, stochastic, nonlinear chemical reaction networks. Steady state probability distributions are computed with zero-information (ZI) closure, a closure algorithm that solves chemical master equations of small arbitrary nonlinear reactions. Stochastic models can be linearized around the steady state with ZI-closure, and the eigenvalues of the Jacobian matrix can be readily computed. Eigenvalues govern the relaxation of fluctuation autocorrelation functions at steady state. Autocorrelation functions reveal the time scales of phenomena underlying the dynamics of nonlinear reaction networks. In accord with the fluctuation-dissipation theorem, these functions are found to be congruent to response functions to small perturbations. Significant differences are observed in the stability of nonlinear reacting systems between deterministic and stochastic modeling formalisms. PMID:25978877

  3. Development of Advanced Eco-hydrologic and Biogeochemical Coupling Model to Re-evaluate Greenhouse Gas Budget of Biosphere

    Science.gov (United States)

    Nakayama, T.; Maksyutov, S. S.

    2015-12-01

    Inland waters including rivers, lakes, and groundwater are suggested to act as a transport pathway for water and dissolved substances, and play some role in continental biogeochemical cycling (Cole et al., 2007; Battin et al., 2009). The authors have developed process-based National Integrated Catchment-based Eco-hydrology (NICE) model (2014, 2015, etc.), which includes feedback between hydrologic-geomorphic-ecological processes. In this study, NICE was further developed to couple with various biogeochemical cycle models in biosphere, those for water quality in aquatic ecosystems, and those for carbon weathering. The NICE-biogeochemical coupling model incorporates connectivity of the biogeochemical cycle accompanied by hydrologic cycle between surface water and groundwater, hillslopes and river networks, and other intermediate regions. The model also includes reaction between inorganic and organic carbons, and its relation to nitrogen and phosphorus in terrestrial-aquatic continuum. The coupled model showed to improve the accuracy of inundation stress mechanism such as photosynthesis and primary production, which attributes to improvement of CH4 flux in wetland sensitive to fluctuations of shallow groundwater. The model also simulated CO2 evasion from inland water in global scale, and was relatively in good agreement in empirical relation (Aufdenkampe et al., 2011) which has relatively an uncertainty in the calculated flux because of pCO2 data missing in some region and effect of small tributaries, etc. Further, the model evaluated how the expected CO2 evasion might change as inland waters become polluted with nutrients and eutrophication increases from agriculture and urban areas (Pacheco et al., 2013). This advanced eco-hydrologic and biogeochemical coupling model would play important role to re-evaluate greenhouse gas budget of the biosphere, and to bridge gap between top-down and bottom-up approaches (Battin et al., 2009; Regnier et al., 2013).

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

    Directory of Open Access Journals (Sweden)

    Paris Mark W.

    2014-04-01

    Full Text Available 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 9B compound nuclear system in the resonant destruction of 7Li during primordial nucleosynthesis. We have studied reactions in the 9B 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 6Li(3He,3He6Li differential cross sections from 0.7 to 2.0 MeV, integrated reaction cross sections for energies from 0.7 to 5.0 MeV for 6Li(3He,p8Be* and from 0.4 to 5.0 MeV for the 6Li(3He,d7Be reaction. Capture data have been added to the previous analysis with integrated cross section measurements from 0.7 to 0.825 MeV for 6Li(3He,γ9B. 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.

  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. Kinetic isotope effects in complex reaction networks: formic acid electro-oxidation.

    Science.gov (United States)

    Chen, Yan-Xia; Heinen, Martin; Jusys, Zenonas; Behm, Rolf Jürgen

    2007-02-19

    The determination of kinetic isotope effects (KIEs) for different reaction pathways and steps in a complex reaction network, where KIEs may affect the overall reaction in various different ways including dominant and minority pathways or the buildup of a reaction-inhibiting adlayer, is demonstrated for formic acid electrooxidation on a Pt film electrode by quantitative electrochemical in situ IR spectroscopic measurements under controlled mass-transport conditions. The ability to separate effects resulting from different contributions--which is not possible using purely electrochemical kinetic measurements--allows conclusions on the nature of the rate-limiting steps and their transition state in the individual reaction pathways. The potential-independent values of approximately 1.9 for the KIE of formic acid dehydration (CO(ad) formation) in the indirect pathway and approximately 3 for the CO(ad) coverage-normalized KIE of formic acid oxidation to CO2 (direct pathway) indicate that 1) C-H bond breaking is rate-limiting in both reaction steps, 2) the transition states for these reactions are different, and 3) the configurations of the transition states involve rather strong bonds to the transferred D/H species, either in the initial or in the final state, for the direct pathway and--even more pronounced--for formic acid dehydration (CO(ad) formation).

  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. 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.

  9. 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.

  10. Clusters of reaction rates and concentrations in protein networks such as the phosphotransferase system.

    Science.gov (United States)

    Härdin, Hanna M; Zagaris, Antonios; Willms, Allan R; Westerhoff, Hans V

    2014-01-01

    To understand the functioning of living cells, it is often helpful or even necessary to exploit inherent timescale disparities and focus on long-term dynamic behaviour. In the present study, we explore this type of behaviour for the biochemical network of the phosphotransferase system. We show that, during the slow phase that follows a fast initial transient, the network reaction rates are partitioned into clusters corresponding to connected parts of the reaction network. Rates within any of these clusters assume essentially the same value: differences within each cluster are vastly smaller than that from one cluster to another. This rate clustering induces an analogous clustering of the reactive compounds: only the molecular concentrations on the interface between these clusters are produced and consumed at substantially different rates and hence change considerably during the slow phase. The remaining concentrations essentially assume their steady-state values already by the end of the transient phase. Further, we find that this clustering phenomenon occurs for a large number of parameter values and also for models with different topologies; to each of these models, there corresponds a particular network partitioning. Our results show that, in spite of its complexity, the phosphotransferase system tends to behave in a rather simple (yet versatile) way. The persistence of clustering for the perturbed models we examined suggests that it is likely to be encountered in various environmental conditions, as well as in other signal transduction pathways with network structures similar to that of the phosphotransferase system. © 2013 FEBS.

  11. 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.

  12. 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.

    of the coupling between the physical and biogeochemical fields in the northern Indian Ocean over the seasonal scale have enhanced tremendously, a sustained regional observational network including repeat sections, moored arrays and drifters is needed...

  13. Synchronization of stochastic reaction-diffusion neural networks with Dirichlet boundary conditions and unbounded delays.

    Science.gov (United States)

    Sheng, Yin; Zeng, Zhigang

    2017-09-01

    In this paper, synchronization of stochastic reaction-diffusion neural networks with Dirichlet boundary conditions and unbounded discrete time-varying delays is investigated. By virtue of theories of partial differential equations, inequality methods, and stochastic analysis techniques, pth moment exponential synchronization and almost sure exponential synchronization of the underlying neural networks are developed. The obtained results in this study enhance and generalize some earlier ones. The effectiveness and merits of the theoretical criteria are substantiated by two numerical simulations. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. A biogeochemical cycle for aluminium?

    Science.gov (United States)

    Exley, Christopher

    2003-09-15

    The elaboration of biogeochemical cycles for elements which are known to be essential for life has enabled a broad appreciation of the homeostatic mechanisms which underlie element essentiality. In particular they can be used effectively to identify any part played by human activities in element cycling and to predict how such activities might impact upon the lithospheric and biospheric availability of an element in the future. The same criteria were the driving force behind the construction of a biogeochemical cycle for aluminium, a non-essential element which is a known ecotoxicant and a suspected health risk in humans. The purpose of this exercise was to examine the concept of a biogeochemical cycle for aluminium and not to review the biogeochemistry of this element. The cycle as presented is rudimentary and qualitative though, even in this nascent form, it is informative and predictive and, for these reasons alone, it is deserving of future quantification. A fully fledged biogeochemical cycle for aluminium should explain the biospheric abundance of this element and whether we should expect its (continued) active involvement in biochemical evolution.

  19. 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)

  20. 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)

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

    International Nuclear Information System (INIS)

    Pronyaev, V.G.; Schwerer, O.

    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. 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)

  3. 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)

  4. 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

  5. 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

  6. 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.

  7. A multi-time-scale analysis of chemical reaction networks: II. Stochastic systems.

    Science.gov (United States)

    Kan, Xingye; Lee, Chang Hyeong; Othmer, Hans G

    2016-11-01

    We consider stochastic descriptions of chemical reaction networks in which there are both fast and slow reactions, and for which the time scales are widely separated. We develop a computational algorithm that produces the generator of the full chemical master equation for arbitrary systems, and show how to obtain a reduced equation that governs the evolution on the slow time scale. This is done by applying a state space decomposition to the full equation that leads to the reduced dynamics in terms of certain projections and the invariant distributions of the fast system. The rates or propensities of the reduced system are shown to be the rates of the slow reactions conditioned on the expectations of fast steps. We also show that the generator of the reduced system is a Markov generator, and we present an efficient stochastic simulation algorithm for the slow time scale dynamics. We illustrate the numerical accuracy of the approximation by simulating several examples. Graph-theoretic techniques are used throughout to describe the structure of the reaction network and the state-space transitions accessible under the dynamics.

  8. 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.

  9. 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.

  10. Efficient computation of parameter sensitivities of discrete stochastic chemical reaction networks

    Science.gov (United States)

    Rathinam, Muruhan; Sheppard, Patrick W.; Khammash, Mustafa

    2010-01-01

    Parametric sensitivity of biochemical networks is an indispensable tool for studying system robustness properties, estimating network parameters, and identifying targets for drug therapy. For discrete stochastic representations of biochemical networks where Monte Carlo methods are commonly used, sensitivity analysis can be particularly challenging, as accurate finite difference computations of sensitivity require a large number of simulations for both nominal and perturbed values of the parameters. In this paper we introduce the common random number (CRN) method in conjunction with Gillespie's stochastic simulation algorithm, which exploits positive correlations obtained by using CRNs for nominal and perturbed parameters. We also propose a new method called the common reaction path (CRP) method, which uses CRNs together with the random time change representation of discrete state Markov processes due to Kurtz to estimate the sensitivity via a finite difference approximation applied to coupled reaction paths that emerge naturally in this representation. While both methods reduce the variance of the estimator significantly compared to independent random number finite difference implementations, numerical evidence suggests that the CRP method achieves a greater variance reduction. We also provide some theoretical basis for the superior performance of CRP. The improved accuracy of these methods allows for much more efficient sensitivity estimation. In two example systems reported in this work, speedup factors greater than 300 and 10 000 are demonstrated.

  11. Thermodynamic calculations for biochemical transport and reaction processes in metabolic networks.

    Science.gov (United States)

    Jol, Stefan J; Kümmel, Anne; Hatzimanikatis, Vassily; Beard, Daniel A; Heinemann, Matthias

    2010-11-17

    Thermodynamic analysis of metabolic networks has recently generated increasing interest for its ability to add constraints on metabolic network operation, and to combine metabolic fluxes and metabolite measurements in a mechanistic manner. Concepts for the calculation of the change in Gibbs energy of biochemical reactions have long been established. However, a concept for incorporation of cross-membrane transport in these calculations is still missing, although the theory for calculating thermodynamic properties of transport processes is long known. Here, we have developed two equivalent equations to calculate the change in Gibbs energy of combined transport and reaction processes based on two different ways of treating biochemical thermodynamics. We illustrate the need for these equations by showing that in some cases there is a significant difference between the proposed correct calculation and using an approximative method. With the developed equations, thermodynamic analysis of metabolic networks spanning over multiple physical compartments can now be correctly described. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  12. 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.

  13. 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.

  14. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Parete-Koon, Suzanne T. [University of Tennessee, Knoxville (UTK); Hix, William Raphael [ORNL; Thielemann, Friedrich-Karl W. [Universitat Basel, Switzerland

    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.

  16. 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

  17. Neural networks for modelling of chemical reaction systems with complex kinetics: oxidation of 2-octanol with nitric acid

    NARCIS (Netherlands)

    Molga, E.J.; van Woezik, B.A.A.; Westerterp, K.R.

    2000-01-01

    Application of neural networks to model the conversion rates of a heterogeneous oxidation reaction has been investigated — oxidation of 2-octanol with nitric acid has been considered as a case study. Due to a more complex and unknown kinetics of the investigated reaction the proposed approach based

  18. 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...... are solutions to a system of polynomial equations. Even for small systems the task of finding the solutions is daunting. We develop a mathematical framework based on the notion of a cut (a particular subset of species in the system), which provides a linear elimination procedure to reduce the number...

  19. Combined Geometric and Neural Network Approach to Generic Fault Diagnosis in Satellite Reaction Wheels

    DEFF Research Database (Denmark)

    Baldi, P.; Blanke, Mogens; Castaldi, P.

    2015-01-01

    This paper suggests a novel diagnosis scheme for detection, isolation and estimation of faults affecting satellite reaction wheels. Both spin rate measurements and actuation torque defects are dealt with. The proposed system consists of a fault detection and isolation module composed by a bank...... of residual filters organized in a generalized scheme, followed by a fault estimation module consisting of a bank of adaptive estimation filters. The residuals are decoupled from aerodynamic disturbances thanks to the Nonlinear Geometric Approach. The use of Radial Basis Function Neural Networks is shown...

  20. Simulation of Neurocomputing Based on Photophobic Reactions of Euglena: Toward Microbe-Based Neural Network Computing

    Science.gov (United States)

    Ozasa, Kazunari; Aono, Masashi; Maeda, Mizuo; Hara, Masahiko

    In order to develop an adaptive computing system, we investigate microscopic optical feedback to a group of microbes (Euglena gracilis in this study) with a neural network algorithm, expecting that the unique characteristics of microbes, especially their strategies to survive/adapt against unfavorable environmental stimuli, will explicitly determine the temporal evolution of the microbe-based feedback system. The photophobic reactions of Euglena are extracted from experiments, and built in the Monte-Carlo simulation of a microbe-based neurocomputing. The simulation revealed a good performance of Euglena-based neurocomputing. Dynamic transition among the solutions is discussed from the viewpoint of feedback instability.

  1. Steady state detection of chemical reaction networks using a simplified analytical method.

    Directory of Open Access Journals (Sweden)

    Ivan Martínez-Forero

    Full Text Available Chemical reaction networks (CRNs are susceptible to mathematical modelling. The dynamic behavior of CRNs can be investigated by solving the polynomial equations derived from its structure. However, simple CRN give rise to non-linear polynomials that are difficult to resolve. Here we propose a procedure to locate the steady states of CRNs from a formula derived through algebraic geometry methods. We have applied this procedure to define the steady states of a classic CRN that exhibits instability, and to a model of programmed cell death.

  2. 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

  3. 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

  4. Global exponential stability and existence of periodic solutions in BAM networks with delays and reaction-diffusion terms

    International Nuclear Information System (INIS)

    Song Qiankun; Cao Jinde

    2005-01-01

    Both exponential stability and periodic solutions are considered for a class of bi-directional associative memory (BAM) neural networks with delays and reaction-diffusion terms by constructing suitable Lyapunov functional and some analysis techniques. The general sufficient conditions are given ensuring the global exponential stability and existence of periodic solutions of BAM neural networks with delays and reaction-diffusion terms. These presented conditions are in terms of system parameters and have important leading significance in the design and applications of globally exponentially stable and periodic oscillatory neural circuits for BAM with delays and reaction-diffusion terms

  5. Electrochemical doping of three-dimensional graphene networks used as efficient electrocatalysts for oxygen reduction reaction

    Science.gov (United States)

    Wang, Zhijuan; Cao, Xiehong; Ping, Jianfeng; Wang, Yixian; Lin, Tingting; Huang, Xiao; Ma, Qinglang; Wang, Fuke; He, Chaobin; Zhang, Hua

    2015-05-01

    Three-dimensional graphene networks (3DGNs) doped with a mono-heteroatom of N or B, or dual-heteroatoms of N and B were fabricated, which exhibit excellent oxygen reduction reaction (ORR) performance. Importantly, the onset potential and current density of N and B co-doped 3DGNs are comparable to those of the commercial Pt (30%)/C catalyst.Three-dimensional graphene networks (3DGNs) doped with a mono-heteroatom of N or B, or dual-heteroatoms of N and B were fabricated, which exhibit excellent oxygen reduction reaction (ORR) performance. Importantly, the onset potential and current density of N and B co-doped 3DGNs are comparable to those of the commercial Pt (30%)/C catalyst. Electronic supplementary information (ESI) available: Details of the N-3DGN, B-3DGN and NB-3DGN fabrication process. Description of characterization. Rotating disk electrode linear sweep voltammograms of 3DGN and Pt (30%)/C in O2-saturated 0.1 M KOH with various rotation rates at a scan rate of 5 mV s-1. Koutecky-Levich plots of 3DGN, Pt (30%)/C, N-3DGN, B-3DGN and NB-3DGN at different electrode potentials. See DOI: 10.1039/c4nr06631f

  6. 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

  7. Propensity approach to nonequilibrium thermodynamics of a chemical reaction network: controlling single E-coli β-galactosidase enzyme catalysis through the elementary reaction steps.

    Science.gov (United States)

    Das, Biswajit; Banerjee, Kinshuk; Gangopadhyay, Gautam

    2013-12-28

    In this work, we develop an approach to nonequilibrium thermodynamics of an open chemical reaction network in terms of the elementary reaction propensities. The method is akin to the microscopic formulation of the dissipation function in terms of the Kullback-Leibler distance of phase space trajectories in Hamiltonian system. The formalism is applied to a single oligomeric enzyme kinetics at chemiostatic condition that leads the reaction system to a nonequilibrium steady state, characterized by a positive total entropy production rate. Analytical expressions are derived, relating the individual reaction contributions towards the total entropy production rate with experimentally measurable reaction velocity. Taking a real case of Escherichia coli β-galactosidase enzyme obeying Michaelis-Menten kinetics, we thoroughly analyze the temporal as well as the steady state behavior of various thermodynamic quantities for each elementary reaction. This gives a useful insight in the relative magnitudes of various energy terms and the dissipated heat to sustain a steady state of the reaction system operating far-from-equilibrium. It is also observed that, the reaction is entropy-driven at low substrate concentration and becomes energy-driven as the substrate concentration rises.

  8. 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.

  9. 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.

  10. 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.

  11. An Analytical Particle Biogeochemical Sensor Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Evaluation of the technical and scientific feasibility of developing a model and sensor for the analytical optical determination of particle biogeochemical...

  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. 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.

  14. 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.

  15. Evolution of Autocatalytic Sets in Computational Models of Chemical Reaction Networks.

    Science.gov (United States)

    Hordijk, Wim

    2016-06-01

    Several computational models of chemical reaction networks have been presented in the literature in the past, showing the appearance and (potential) evolution of autocatalytic sets. However, the notion of autocatalytic sets has been defined differently in different modeling contexts, each one having some shortcoming or limitation. Here, we review four such models and definitions, and then formally describe and analyze them in the context of a mathematical framework for studying autocatalytic sets known as RAF theory. The main results are that: (1) RAF theory can capture the various previous definitions of autocatalytic sets and is therefore more complete and general, (2) the formal framework can be used to efficiently detect and analyze autocatalytic sets in all of these different computational models, (3) autocatalytic (RAF) sets are indeed likely to appear and evolve in such models, and (4) this could have important implications for a possible metabolism-first scenario for the origin of life.

  16. Spatially orthogonal chemical functionalization of a hierarchical pore network for catalytic cascade reactions

    Science.gov (United States)

    Parlett, Christopher M. A.; Isaacs, Mark A.; Beaumont, Simon K.; Bingham, Laura M.; Hondow, Nicole S.; Wilson, Karen; Lee, Adam F.

    2016-02-01

    The chemical functionality within porous architectures dictates their performance as heterogeneous catalysts; however, synthetic routes to control the spatial distribution of individual functions within porous solids are limited. Here we report the fabrication of spatially orthogonal bifunctional porous catalysts, through the stepwise template removal and chemical functionalization of an interconnected silica framework. Selective removal of polystyrene nanosphere templates from a lyotropic liquid crystal-templated silica sol-gel matrix, followed by extraction of the liquid crystal template, affords a hierarchical macroporous-mesoporous architecture. Decoupling of the individual template extractions allows independent functionalization of macropore and mesopore networks on the basis of chemical and/or size specificity. Spatial compartmentalization of, and directed molecular transport between, chemical functionalities affords control over the reaction sequence in catalytic cascades; herein illustrated by the Pd/Pt-catalysed oxidation of cinnamyl alcohol to cinnamic acid. We anticipate that our methodology will prompt further design of multifunctional materials comprising spatially compartmentalized functions.

  17. High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm.

    Science.gov (United States)

    Gastegger, Michael; Marquetand, Philipp

    2015-05-12

    Artificial neural networks (NNs) represent a relatively recent approach for the prediction of molecular potential energies, suitable for simulations of large molecules and long time scales. By using NNs to fit electronic structure data, it is possible to obtain empirical potentials of high accuracy combined with the computational efficiency of conventional force fields. However, as opposed to the latter, changing bonding patterns and unusual coordination geometries can be described due to the underlying flexible functional form of the NNs. One of the most promising approaches in this field is the high-dimensional neural network (HDNN) method, which is especially adapted to the prediction of molecular properties. While HDNNs have been mostly used to model solid state systems and surface interactions, we present here the first application of the HDNN approach to an organic reaction, the Claisen rearrangement of allyl vinyl ether to 4-pentenal. To construct the corresponding HDNN potential, a new training algorithm is introduced. This algorithm is termed "element-decoupled" global extended Kalman filter (ED-GEKF) and is based on the decoupled Kalman filter. Using a metadynamics trajectory computed with density functional theory as reference data, we show that the ED-GEKF exhibits superior performance - both in terms of accuracy and training speed - compared to other variants of the Kalman filter hitherto employed in HDNN training. In addition, the effect of including forces during ED-GEKF training on the resulting potentials was studied.

  18. 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.

  19. Global asymptotic stability of stochastic reaction-diffusion neural networks with time delays in the leakage terms

    Science.gov (United States)

    Li, Zhe; Xu, Rui

    2012-04-01

    In this paper, a class of stochastic reaction-diffusion neural networks with time delays in the leakage terms is investigated. By using the Lyapunov functional method and linear matrix inequality (LMI) approach, sufficient conditions are derived to ensure the global asymptotic stability of an equilibrium point of the networks in the mean square. The results can be easily solved by MATLAB LMI toolbox. Finally, a numerical example is given to demonstrate the effectiveness and conservativeness of our theoretical results.

  20. 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

  1. Genome-scale Metabolic Reaction Modeling: a New Approach to Geomicrobial Kinetics

    Science.gov (United States)

    McKernan, S. E.; Shapiro, B.; Jin, Q.

    2014-12-01

    Geomicrobial rates, rates of microbial metabolism in natural environments, are a key parameter of theoretical and practical problems in geobiology and biogeochemistry. Both laboratory- and field-based approaches have been applied to study rates of geomicrobial processes. Laboratory-based approaches analyze geomicrobial kinetics by incubating environmental samples under controlled laboratory conditions. Field methods quantify geomicrobial rates by observing the progress of geomicrobial processes. To take advantage of recent development in biogeochemical modeling and genome-scale metabolic modeling, we suggest that geomicrobial rates can also be predicted by simulating metabolic reaction networks of microbes. To predict geomicrobial rates, we developed a genome-scale metabolic model that describes enzyme reaction networks of microbial metabolism, and simulated the network model by accounting for the kinetics and thermodynamics of enzyme reactions. The model is simulated numerically to solve cellular enzyme abundance and hence metabolic rates under the constraints of cellular physiology. The new modeling approach differs from flux balance analysis of system biology in that it accounts for the thermodynamics and kinetics of enzymatic reactions. It builds on subcellular metabolic reaction networks, and hence also differs from classical biogeochemical reaction modeling. We applied the new approach to Methanosarcina acetivorans, an anaerobic, marine methanogen capable of disproportionating acetate to carbon dioxide and methane. The input of the new model includes (1) enzyme reaction network of acetoclastic methanogenesis, and (2) representative geochemical conditions of freshwater sedimentary environments. The output of the simulation includes the proteomics, metabolomics, and energy and matter fluxes of M. acetivorans. Our simulation results demonstrate the predictive power of the new modeling approach. Specifically, the results illustrate how methanogenesis rates vary

  2. Integer programming-based method for designing synthetic metabolic networks by Minimum Reaction Insertion in a Boolean model.

    Science.gov (United States)

    Lu, Wei; Tamura, Takeyuki; Song, Jiangning; Akutsu, Tatsuya

    2014-01-01

    In this paper, we consider the Minimum Reaction Insertion (MRI) problem for finding the minimum number of additional reactions from a reference metabolic network to a host metabolic network so that a target compound becomes producible in the revised host metabolic network in a Boolean model. Although a similar problem for larger networks is solvable in a flux balance analysis (FBA)-based model, the solution of the FBA-based model tends to include more reactions than that of the Boolean model. However, solving MRI using the Boolean model is computationally more expensive than using the FBA-based model since the Boolean model needs more integer variables. Therefore, in this study, to solve MRI for larger networks in the Boolean model, we have developed an efficient Integer Programming formalization method in which the number of integer variables is reduced by the notion of feedback vertex set and minimal valid assignment. As a result of computer experiments conducted using the data of metabolic networks of E. coli and reference networks downloaded from the Kyoto Encyclopedia of Genes and Genomes (KEGG) database, we have found that the developed method can appropriately solve MRI in the Boolean model and is applicable to large scale-networks for which an exhaustive search does not work. We have also compared the developed method with the existing connectivity-based methods and FBA-based methods, and show the difference between the solutions of our method and the existing methods. A theoretical analysis of MRI is also conducted, and the NP-completeness of MRI is proved in the Boolean model. Our developed software is available at "http://sunflower.kuicr.kyoto-u.ac.jp/~rogi/minRect/minRect.html."

  3. 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

  4. Population dynamics, information transfer, and spatial organization in a chemical reaction network under spatial confinement and crowding conditions.

    Science.gov (United States)

    Bellesia, Giovanni; Bales, Benjamin B

    2016-10-01

    We investigate, via Brownian dynamics simulations, the reaction dynamics of a generic, nonlinear chemical network under spatial confinement and crowding conditions. In detail, the Willamowski-Rossler chemical reaction system has been "extended" and considered as a prototype reaction-diffusion system. Our results are potentially relevant to a number of open problems in biophysics and biochemistry, such as the synthesis of primitive cellular units (protocells) and the definition of their role in the chemical origin of life and the characterization of vesicle-mediated drug delivery processes. More generally, the computational approach presented in this work makes the case for the use of spatial stochastic simulation methods for the study of biochemical networks in vivo where the "well-mixed" approximation is invalid and both thermal and intrinsic fluctuations linked to the possible presence of molecular species in low number copies cannot be averaged out.

  5. Transfusion-related adverse reactions reported to the National Healthcare Safety Network Hemovigilance Module, United States, 2010 to 2012.

    Science.gov (United States)

    Harvey, Alexis R; Basavaraju, Sridhar V; Chung, Koo-Whang; Kuehnert, Matthew J

    2015-04-01

    In 2010, health care facilities in the United States began voluntary enrollment in the National Healthcare Safety Network (NHSN) Hemovigilance Module. Participants report transfusion practices; red blood cell, platelet (PLT), plasma, and cryoprecipitate units transfused; and transfusion-related adverse reactions and process errors to the Centers for Disease Control and Prevention through a secure, Internet-accessible surveillance application available to transfusing facilities. Facilities submitting at least 1 month of transfused components data and adverse reactions from January 1, 2010, to December 31, 2012, were included in this analysis. Adverse reaction rates for transfused components, stratified by component type and collection and modification methods, were calculated. In 2010 to 2012, a total of 77 facilities reported 5136 adverse reactions among 2,144,723 components transfused (239.5/100,000). Allergic (46.8%) and febrile nonhemolytic (36.1%) reactions were most frequent; 7.2% of all reactions were severe or life-threatening and 0.1% were fatal. PLT transfusions (421.7/100,000) had the highest adverse reaction rate. Adverse transfusion reaction rates from the NHSN Hemovigilance Module in the United States are comparable to early hemovigilance reporting from other countries. Although severe reactions are infrequent, the numbers of transfusion reactions in US hospitals suggest that interventions to prevent these reactions are important for patient safety. Further investigation is needed to understand the apparent increased risk of reactions from apheresis-derived blood components. Comprehensive evaluation, including data validation, is important to continued refinement of the module. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.

  6. 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

  7. 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

  8. 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.

  9. 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.

  10. Energy metabolism and ATP balance in animal cell cultivation using a stoichiometrically based reaction network.

    Science.gov (United States)

    Xie, L; Wang, D I

    1996-12-05

    A metabolic reaction network is developed for the estimation of the stoichiometric production of adenosine triphosphate (ATP) in animal cell culture. By using the material balance data from fed-batch and batch cultures of hybridoma cells, the stoichiometric ATP productions are determined with estimated effective P/O ratios of 2 for NADH and 1.2 for FADH(2). A significant percentage of the ATP requirement (16-41%) in hybridoma cells is generated directly from free energy release without the participation of oxygen. The oxidative phosphorylation of NADH accounts for about 60% of the total ATP production in the fed-batch cultures and about 47% in the batch culture. The oxidative phosphorylation of FADH(2) accounts for less then 20% of the total ATP production in all cases.A fractional model is devised to analyze the contribution of each nutrient to the ATP production. Results show that a majority of the ATP is produced from glucose metabolism (60-76%). Less than 30% of the ATP is derived from glutamine, and less than 11% is derived from other essential amino acids. The analysis also shows that the glycolytic pathway generates more ATP in the batch (41%) than in the fed-batch (demand estimated from the dry cell weight and cell composition is significantly lower than that calculated from the maximum ATP yield, indicating that the non-growth-associated ATP demand may contain other factors than what is considered in the estimation of the biosynthetic ATP demand.

  11. Marginal Ice Zone: Biogeochemical Sampling with Gliders

    Science.gov (United States)

    2015-09-30

    1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Marginal Ice Zone: Biogeochemical Sampling with Gliders...under the ice and in the marginal ice zone. The project specific goals are to develop biogeochemical and optical proxies for glider optics; to use the...water, in the marginal ice zone, and under the ice; to use glider optical measurements to compute fields of rates of photosynthetic carbon fixation

  12. 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

  13. General solution of the chemical master equation and modality of marginal distributions for hierarchic first-order reaction networks.

    Science.gov (United States)

    Reis, Matthias; Kromer, Justus A; Klipp, Edda

    2018-01-20

    Multimodality is a phenomenon which complicates the analysis of statistical data based exclusively on mean and variance. Here, we present criteria for multimodality in hierarchic first-order reaction networks, consisting of catalytic and splitting reactions. Those networks are characterized by independent and dependent subnetworks. First, we prove the general solvability of the Chemical Master Equation (CME) for this type of reaction network and thereby extend the class of solvable CME's. Our general solution is analytical in the sense that it allows for a detailed analysis of its statistical properties. Given Poisson/deterministic initial conditions, we then prove the independent species to be Poisson/binomially distributed, while the dependent species exhibit generalized Poisson/Khatri Type B distributions. Generalized Poisson/Khatri Type B distributions are multimodal for an appropriate choice of parameters. We illustrate our criteria for multimodality by several basic models, as well as the well-known two-stage transcription-translation network and Bateman's model from nuclear physics. For both examples, multimodality was previously not reported.

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

    KAUST Repository

    Ben Hammouda, Chiheb

    2015-05-12

    In biochemical systems, stochastic e↵ects can be caused by the presence of small numbers of certain reactant molecules. In this setting, discrete state-space and stochastic simulation approaches were proved to be more relevant than continuous state-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↵ness. For such problems, the existing discrete space-state stochastic path simulation methods, such as the stochastic simulation algorithm (SSA) and the explicit tau-leap method, can be very slow. Therefore, implicit tau-leap approxima- tions were developed to improve the numerical stability and provide more e cient simulation algorithms for these systems. One of the interesting tasks for SRNs is to approximate the expected values of some observables of the process at a certain fixed time T. This is can be achieved using Monte Carlo (MC) techniques. However, in a recent work, Anderson and Higham in 2013, proposed a more computationally e cient method which combines multi-level Monte Carlo (MLMC) technique with explicit tau-leap schemes. In this MSc thesis, we propose new fast stochastic algorithm, particularly designed 5 to address sti↵ systems, for approximating the expected values of some observables of SRNs. In fact, we take advantage of the idea of MLMC techniques and drift-implicit tau-leap approximation to construct a drift-implicit MLMC tau-leap estimator. In addition to accurately estimating the expected values of a given observable of SRNs at a final time T , our proposed estimator ensures the numerical stability with a lower cost than the MLMC explicit tau-leap algorithm, for systems including simultane- ously fast and slow species. The key contribution of our work is the coupling of two drift-implicit tau-leap paths, which is the basic brick for

  15. 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

  16. Deep learning for pharmacovigilance: recurrent neural network architectures for labeling adverse drug reactions in Twitter posts.

    Science.gov (United States)

    Cocos, Anne; Fiks, Alexander G; Masino, Aaron J

    2017-07-01

    Social media is an important pharmacovigilance data source for adverse drug reaction (ADR) identification. Human review of social media data is infeasible due to data quantity, thus natural language processing techniques are necessary. Social media includes informal vocabulary and irregular grammar, which challenge natural language processing methods. Our objective is to develop a scalable, deep-learning approach that exceeds state-of-the-art ADR detection performance in social media. We developed a recurrent neural network (RNN) model that labels words in an input sequence with ADR membership tags. The only input features are word-embedding vectors, which can be formed through task-independent pretraining or during ADR detection training. Our best-performing RNN model used pretrained word embeddings created from a large, non-domain-specific Twitter dataset. It achieved an approximate match F-measure of 0.755 for ADR identification on the dataset, compared to 0.631 for a baseline lexicon system and 0.65 for the state-of-the-art conditional random field model. Feature analysis indicated that semantic information in pretrained word embeddings boosted sensitivity and, combined with contextual awareness captured in the RNN, precision. Our model required no task-specific feature engineering, suggesting generalizability to additional sequence-labeling tasks. Learning curve analysis showed that our model reached optimal performance with fewer training examples than the other models. ADR detection performance in social media is significantly improved by using a contextually aware model and word embeddings formed from large, unlabeled datasets. The approach reduces manual data-labeling requirements and is scalable to large social media datasets. © The Author 2017. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com

  17. Biogeochemical redox processes and their impact on contaminant dynamics

    Science.gov (United States)

    Borch, Thomas; Kretzschmar, Ruben; Kappler, Andreas; Van Cappellen, Philippe; Ginder-Vogel, Matthew; Campbell, Kate M.

    2010-01-01

    Life and element cycling on Earth is directly related to electron transfer (or redox) reactions. An understanding of biogeochemical redox processes is crucial for predicting and protecting environmental health and can provide new opportunities for engineered remediation strategies. Energy can be released and stored by means of redox reactions via the oxidation of labile organic carbon or inorganic compounds (electron donors) by microorganisms coupled to the reduction of electron acceptors including humic substances, iron-bearing minerals, transition metals, metalloids, and actinides. Environmental redox processes play key roles in the formation and dissolution of mineral phases. Redox cycling of naturally occurring trace elements and their host minerals often controls the release or sequestration of inorganic contaminants. Redox processes control the chemical speciation, bioavailability, toxicity, and mobility of many major and trace elements including Fe, Mn, C, P, N, S, Cr, Cu, Co, As, Sb, Se, Hg, Tc, and U. Redox-active humic substances and mineral surfaces can catalyze the redox transformation and degradation of organic contaminants. In this review article, we highlight recent advances in our understanding of biogeochemical redox processes and their impact on contaminant fate and transport, including future research needs.

  18. Interfacial reaction of silver ultra-thin film deposited on interpenetrating polymer network substrate by liquor-phase reduction

    Energy Technology Data Exchange (ETDEWEB)

    Tang Dongyan, E-mail: dytang@hit.edu.cn [Department of Chemistry, School of Science, Harbin Institute of Technology, Harbin 150001 (China); Guo Yudi [Department of Chemistry, School of Science, Harbin Institute of Technology, Harbin 150001 (China); Zhang Xiaohong [College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China); Yin Yuelong [Department of Chemistry, School of Science, Harbin Institute of Technology, Harbin 150001 (China)

    2010-08-01

    The interfacial reaction, metal transformations, and nonmetal bond types of silver ultra-thin film deposited on polyurethane (PU) based interpenetrating polymer networks (IPN) substrate by the liquor-phase reduction at room temperatures were studied by atomic force microscope (AFM), X-ray photoelectron spectroscopy (XPS) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). The IPN substrate was prepared by dip-pulling precursors onto a silicon wafer or a glass plate, followed by solidification at room temperature. The interpenetrate structures of IPN with two crosslinked networks restricted the aggregation of silver during the reduction and deposition. The devised -OH terminal group in PU simplified the determination of reactive site in IPN and reinforced the adhesion between IPN and silver through interfacial reaction. The XPS results, which matched well with the ATR-FTIR results, verified the chemical reactive site of PU in IPN with silver in the oxide state.

  19. 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 Equi....... A second paper [J. Hydrol. 256 (2002) 230-249], reports the application of the model to a field study of biogeochemical transport processes in a landfill plume in Denmark (Vejen). (C) 2002 Elsevier Science B.V. All rights reserved....

  20. Formulation of a Network and the Study of Reaction Paths for the Sustainable Reduction of CO2 Emissions

    DEFF Research Database (Denmark)

    Frauzem, Rebecca; Kongpanna, Pichayapan; Roh, Kosan

    carbonate (DMC) [2]. In this work, through a computer-aided framework for process network synthesis-design, a network of conversion processes that all use emitted CO2 is investigated. CO2 is emitted into the environment from various sources: power generation, industrial processes, transportation...... and commercial processes. Within these there are high-purity emissions and low-purity emissions. Rather than sending these to the atmosphere, it is possible to collect them and use them for other purposes. Targeting some of the largest contributors: power generation, manufacturing, chemical industry...... co-reactants, catalysts necessary, operating conditions and reactions, is the next step. The products that are formed fall into categories: fuels, bulk chemicals and specialty chemicals. While fuels, such as methanol (MeOH), have the largest market, this network will include a variety...

  1. 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.

  2. Thermodynamic calculations for biochemical transport and reaction processes in metabolic networks

    NARCIS (Netherlands)

    Jol, Stefan J; Kümmel, Anne; Hatzimanikatis, Vassily; Beard, Daniel A; Heinemann, Matthias

    2010-01-01

    Thermodynamic analysis of metabolic networks has recently generated increasing interest for its ability to add constraints on metabolic network operation, and to combine metabolic fluxes and metabolite measurements in a mechanistic manner. Concepts for the calculation of the change in Gibbs energy

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

    DEFF Research Database (Denmark)

    Feliu, Elisenda; Wiuf, C.

    2012-01-01

    consists of components of the species formation rate function and a maximal set of independent conservation laws. The determinant of the function is a polynomial in the species concentrations and the rate constants (linear in the latter) and its coefficients are fully determined. The criterion also......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...... of injective networks, that is, networks for which the species formation rate function is injective in the interior of the positive orthant within each stoichiometric class. We show that a network is injective if and only if the determinant of the Jacobian of a certain function does not vanish. The function...

  4. 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)

  5. 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

  6. Manganese Oxidation by Bacteria: Biogeochemical Aspects

    Digital Repository Service at National Institute of Oceanography (India)

    Sujith, P.P.; LokaBharathi, P.A.

    to oxygen in the aquatic environment and therefore control the fate of several elements. Mn oxidizing bacteria have a suit of enzymes that not only help to scavenge Mn but also other associated elements, thus playing a crucial role in biogeochemical cycles...

  7. 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

  8. Microbial diversity and biogeochemical cycling in soda lakes.

    Science.gov (United States)

    Sorokin, Dimitry Y; Berben, Tom; Melton, Emily Denise; Overmars, Lex; Vavourakis, Charlotte D; Muyzer, Gerard

    2014-09-01

    Soda lakes contain high concentrations of sodium carbonates resulting in a stable elevated pH, which provide a unique habitat to a rich diversity of haloalkaliphilic bacteria and archaea. Both cultivation-dependent and -independent methods have aided the identification of key processes and genes in the microbially mediated carbon, nitrogen, and sulfur biogeochemical cycles in soda lakes. In order to survive in this extreme environment, haloalkaliphiles have developed various bioenergetic and structural adaptations to maintain pH homeostasis and intracellular osmotic pressure. The cultivation of a handful of strains has led to the isolation of a number of extremozymes, which allow the cell to perform enzymatic reactions at these extreme conditions. These enzymes potentially contribute to biotechnological applications. In addition, microbial species active in the sulfur cycle can be used for sulfur remediation purposes. Future research should combine both innovative culture methods and state-of-the-art 'meta-omic' techniques to gain a comprehensive understanding of the microbes that flourish in these extreme environments and the processes they mediate. Coupling the biogeochemical C, N, and S cycles and identifying where each process takes place on a spatial and temporal scale could unravel the interspecies relationships and thereby reveal more about the ecosystem dynamics of these enigmatic extreme environments.

  9. 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.

  10. Synthetic Biology for Cell-Free Biosynthesis: Fundamentals of Designing Novel In Vitro Multi-Enzyme Reaction Networks.

    Science.gov (United States)

    Morgado, Gaspar; Gerngross, Daniel; Roberts, Tania M; Panke, Sven

    2018-01-01

    Cell-free biosynthesis in the form of in vitro multi-enzyme reaction networks or enzyme cascade reactions emerges as a promising tool to carry out complex catalysis in one-step, one-vessel settings. It combines the advantages of well-established in vitro biocatalysis with the power of multi-step in vivo pathways. Such cascades have been successfully applied to the synthesis of fine and bulk chemicals, monomers and complex polymers of chemical importance, and energy molecules from renewable resources as well as electricity. The scale of these initial attempts remains small, suggesting that more robust control of such systems and more efficient optimization are currently major bottlenecks. To this end, the very nature of enzyme cascade reactions as multi-membered systems requires novel approaches for implementation and optimization, some of which can be obtained from in vivo disciplines (such as pathway refactoring and DNA assembly), and some of which can be built on the unique, cell-free properties of cascade reactions (such as easy analytical access to all system intermediates to facilitate modeling).

  11. A Survey of Users' Reactions to the Local Area Network in the Library School at the University of North Texas. A Research Study.

    Science.gov (United States)

    Brazile, Orella Ramsey

    Research analyzing users' reactions to the implementation of automation and computer technology in the industrial and business fields indicates that users will respond more positively to these new technologies if they are adequately trained beforehand. To measure response in the academic sector, users' reactions to the local area network (LAN) in…

  12. 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)

  13. Sign conditions for injectivity of generalized polynomial maps with applications to chemical reaction networks and real algebraic geometry

    DEFF Research Database (Denmark)

    Müller, Stefan; Feliu, Elisenda; Regensburger, Georg

    2016-01-01

    We give necessary and sufficient conditions in terms of sign vectors for the injectivity of families of polynomials maps with arbitrary real exponents defined on the positive orthant. Our work relates and extends existing injectivity conditions expressed in terms of Jacobian matrices and determin...... and determinants. In the context of chemical reaction networks with power-law kinetics, our results can be used to preclude as well as to guarantee multiple positive steady states. In the context of real algebraic geometry, our results reveal the first ...

  14. Biogeochemical prospecting for uranium in Nova Scotia

    International Nuclear Information System (INIS)

    Brooks, R.R.; Holzbecher, J.; Ryan, D.E.

    1981-01-01

    Ashed twigs of Picea rubens (red spruce) collected over an area of uranium mineralization in central Nova Scotia were analyzed for uranium in the course of biogeochemical prospecting for this element. Uranium levels in background samples were significantly lower than in those collected from areas with mineralization either at depth or on the surface. Scintillometric data were useful only to differentiate background and surface mineralization. Uranium levels in soils showed no correlation whatsoever with mineralization or with radiometry. There was a very high degree of correlation between the scintillometric data and uranium concentrations in ashed twigs and it is considered that twigs of Picea rubens might be successfully used for biogeochemical prospecting for uranium in this area. (Auth.)

  15. Tensor methods for parameter estimation and bifurcation analysis of stochastic reaction networks

    Czech Academy of Sciences Publication Activity Database

    Liao, S.; Vejchodský, Tomáš; Erban, R.

    2015-01-01

    Roč. 12, č. 108 (2015), s. 20150233 ISSN 1742-5689 EU Projects: European Commission(XE) 328008 - STOCHDETBIOMODEL Institutional support: RVO:67985840 Keywords : gene regulatory networks * stochastic modelling * parametric analysis Subject RIV: BA - General Mathematics Impact factor: 3.818, year: 2015 http://rsif.royalsocietypublishing.org/content/12/108/20150233

  16. A new building block for DNA network formation by self-assembly and polymerase chain reaction.

    Science.gov (United States)

    Bußkamp, Holger; Keller, Sascha; Robotta, Marta; Drescher, Malte; Marx, Andreas

    2014-01-01

    The predictability of DNA self-assembly is exploited in many nanotechnological approaches. Inspired by naturally existing self-assembled DNA architectures, branched DNA has been developed that allows self-assembly to predesigned architectures with dimensions on the nanometer scale. DNA is an attractive material for generation of nanostructures due to a plethora of enzymes which modify DNA with high accuracy, providing a toolbox for many different manipulations to construct nanometer scaled objects. We present a straightforward synthesis of a rigid DNA branching building block successfully used for the generation of DNA networks by self-assembly and network formation by enzymatic DNA synthesis. The Y-shaped 3-armed DNA construct, bearing 3 primer strands is accepted by Taq DNA polymerase. The enzyme uses each arm as primer strand and incorporates the branched construct into large assemblies during PCR. The networks were investigated by agarose gel electrophoresis, atomic force microscopy, dynamic light scattering, and electron paramagnetic resonance spectroscopy. The findings indicate that rather rigid DNA networks were formed. This presents a new bottom-up approach for DNA material formation and might find applications like in the generation of functional hydrogels.

  17. A new building block for DNA network formation by self-assembly and polymerase chain reaction

    Directory of Open Access Journals (Sweden)

    Holger Bußkamp

    2014-05-01

    Full Text Available The predictability of DNA self-assembly is exploited in many nanotechnological approaches. Inspired by naturally existing self-assembled DNA architectures, branched DNA has been developed that allows self-assembly to predesigned architectures with dimensions on the nanometer scale. DNA is an attractive material for generation of nanostructures due to a plethora of enzymes which modify DNA with high accuracy, providing a toolbox for many different manipulations to construct nanometer scaled objects. We present a straightforward synthesis of a rigid DNA branching building block successfully used for the generation of DNA networks by self-assembly and network formation by enzymatic DNA synthesis. The Y-shaped 3-armed DNA construct, bearing 3 primer strands is accepted by Taq DNA polymerase. The enzyme uses each arm as primer strand and incorporates the branched construct into large assemblies during PCR. The networks were investigated by agarose gel electrophoresis, atomic force microscopy, dynamic light scattering, and electron paramagnetic resonance spectroscopy. The findings indicate that rather rigid DNA networks were formed. This presents a new bottom-up approach for DNA material formation and might find applications like in the generation of functional hydrogels.

  18. Clusters of reaction rates and concentrations in protein networks such as the phosphotransferase system

    NARCIS (Netherlands)

    Härdin, Hanna M.; Zagaris, Antonios; Willms, Allan R.; Westerhoff, Hans V.

    To understand the functioning of living cells, it is often helpful or even necessary to exploit inherent timescale disparities and focus on long-term dynamic behaviour. In the present study, we explore this type of behaviour for the biochemical network of the phosphotransferase system. We show that,

  19. Performance in real life of the European Network on Drug Allergy algorithm in immediate reactions to beta-lactam antibiotics.

    Science.gov (United States)

    Moreno, E; Laffond, E; Muñoz-Bellido, F; Gracia, M T; Macías, E; Moreno, A; Dávila, I

    2016-12-01

    European Network on Drug Allergy (ENDA) has proposed an algorithm for diagnosing immediate beta-lactam (BL) allergy. We evaluated its performance in real life. During 1994-2014, 1779 patients with suspected immediate reactions to BL were evaluated following ENDA's short diagnostic algorithm. Five hundred and nine patients (28.6%) were diagnosed of BL hypersensitivity. Of them, 457 (25.7%) were at first evaluation [403 by skin tests (ST), 12 by positive IgE and 42 by controlled provocation tests (CPT)]. At second evaluation (SE), 52 additional patients (10.2% of allergic patients) were diagnosed, [50 (2.8%) by ST and 2 (0.1%) by CPT]. Time between reaction and study was significantly longer in patients diagnosed at SE (median 5 vs 42 months; IQR 34 vs 170; P immediate reactions. Re-evaluation should be performed, particularly when anaphylaxis and long interval to diagnosis are present. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  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. Gait Phases Recognition from Accelerations and Ground Reaction Forces: Application of Neural Networks

    Directory of Open Access Journals (Sweden)

    S. Rafajlović

    2009-06-01

    Full Text Available The goal of this study was to test the applicability of accelerometer as the sensor for assessment of the walking. We present here the comparison of gait phases detected from the data recorded by force sensing resistors mounted in the shoe insoles, non-processed acceleration and processed acceleration perpendicular to the direction of the foot. The gait phases in all three cases were detected by means of a neural network. The output from the neural network was the gait phase, while the inputs were data from the sensors. The results show that the errors were in the ranges: 30 ms (2.7% – force sensors; 150 ms (13.6% – nonprocessed acceleration, and 120 ms (11% – processed acceleration data. This result suggests that it is possible to use the accelerometer as the gait phase detector, however, with the knowledge that the gait phases are time shifted for about 100 ms with respect the neural network predicted times.

  2. 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.

  3. EVA reactive blending with Si-H terminated polysiloxane by carbonyl hydrosilylation reaction: From compatibilised blends to crosslinking networks

    Energy Technology Data Exchange (ETDEWEB)

    Bonnet, J.; Bounor-Legare, V.; Alcouffe, P. [Universite de Lyon, 69003 Lyon (France); Universite de Lyon 1, CNRS UMR5223, Ingenierie des Materiaux Polymeres, 15 Boulevard Latarjet, F-69622 Villeurbanne (France); Cassagnau, P., E-mail: philippe.cassagnau@univ-lyon1.fr [Universite de Lyon, 69003 Lyon (France); Universite de Lyon 1, CNRS UMR5223, Ingenierie des Materiaux Polymeres, 15 Boulevard Latarjet, F-69622 Villeurbanne (France)

    2012-10-15

    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 ({lambda}{sub polysiloxane/EVA} = 4.0 Multiplication-Sign 10{sup -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{sup -1}) with a low concentration of SiH ([SiH]/[VA] < 4.0 Multiplication-Sign 10{sup -3}). -- Highlights: Black-Right-Pointing-Pointer Carbonyl hydrosilylation reaction was found to enhance EVA/polysiloxane immiscible blends. Black-Right-Pointing-Pointer EVA crosslinking was obtained with a low molar mass polysiloxane. Black-Right-Pointing-Pointer EVA compatibilisation was obtained with a high molar mass polysiloxane. Black-Right-Pointing-Pointer Shear rate was found to improve the hydrosilylation reaction at the interface. Black-Right-Pointing-Pointer A two-phase morphology of the blends was observed after reaction with fine polysiloxane nodules.

  4. 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.

  5. 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.

  6. Biogeochemical evolution of a landfill leachate plume, Norman, Oklahoma

    Science.gov (United States)

    Cozzarelli, Isabelle M.; Böhlke, John Karl; Masoner, Jason R.; Breit, George N.; Lorah, Michelle M.; Tuttle, Michele L.W.; Jaeschke, Jeanne B.

    2011-01-01

    Leachate from municipal landfills can create groundwater contaminant plumes that may last for decades to centuries. The fate of reactive contaminants in leachate-affected aquifers depends on the sustainability of biogeochemical processes affecting contaminant transport. Temporal variations in the configuration of redox zones downgradient from the Norman Landfill were studied for more than a decade. The leachate plume contained elevated concentrations of nonvolatile dissolved organic carbon (NVDOC) (up to 300 mg/L), methane (16 mg/L), ammonium (650 mg/L as N), iron (23 mg/L), chloride (1030 mg/L), and bicarbonate (4270 mg/L). Chemical and isotopic investigations along a 2D plume transect revealed consumption of solid and aqueous electron acceptors in the aquifer, depleting the natural attenuation capacity. Despite the relative recalcitrance of NVDOC to biodegradation, the center of the plume was depleted in sulfate, which reduces the long-term oxidation capacity of the leachate-affected aquifer. Ammonium and methane were attenuated in the aquifer relative to chloride by different processes: ammonium transport was retarded mainly by physical interaction with aquifer solids, whereas the methane plume was truncated largely by oxidation. Studies near plume boundaries revealed temporal variability in constituent concentrations related in part to hydrologic changes at various time scales. The upper boundary of the plume was a particularly active location where redox reactions responded to recharge events and seasonal water-table fluctuations. Accurately describing the biogeochemical processes that affect the transport of contaminants in this landfill-leachate-affected aquifer required understanding the aquifer's geologic and hydrodynamic framework.

  7. A neural network potential energy surface for the F + CH4reaction including multiple channels based on coupled cluster theory.

    Science.gov (United States)

    Chen, Jun; Xu, Xin; Liu, Shu; Zhang, Dong H

    2018-03-22

    We report here a new global and full dimensional potential energy surface (PES) for the F + CH4 reaction. This PES was constructed by using neural networks (NN) fitting to about 99 000 ab initio energies computed at the UCCSD(T)-F12a/aug-cc-pVTZ level of theory, and the correction terms considering the influence of a larger basis set as well as spin-orbit couplings were further implemented with a hierarchial scheme. This PES, covering both the abstraction and substitution channels, has an overall fitting error of 8.24 meV in total, and 4.87 meV for energies within 2.5 eV using a segmented NN fitting method, and is more accurate than the previous PESs.

  8. Stoichiometric network analysis and associated dimensionless kinetic equations. Application to a model of the Bray-Liebhafsky reaction.

    Science.gov (United States)

    Schmitz, Guy; Kolar-Anić, Ljiljana Z; Anić, Slobodan R; Cupić, Zeljko D

    2008-12-25

    The stoichiometric network analysis (SNA) introduced by B. L. Clarke is applied to a simplified model of the complex oscillating Bray-Liebhafsky reaction under batch conditions, which was not examined by this method earlier. This powerful method for the analysis of steady-states stability is also used to transform the classical differential equations into dimensionless equations. This transformation is easy and leads to a form of the equations combining the advantages of classical dimensionless equations with the advantages of the SNA. The used dimensionless parameters have orders of magnitude given by the experimental information about concentrations and currents. This simplifies greatly the study of the slow manifold and shows which parameters are essential for controlling its shape and consequently have an important influence on the trajectories. The effectiveness of these equations is illustrated on two examples: the study of the bifurcations points and a simple sensitivity analysis, different from the classical one, more based on the chemistry of the studied system.

  9. 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.

  10. 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.

  11. 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.

  12. Reproduction of a Protocell by Replication of a Minority Molecule in a Catalytic Reaction Network

    Science.gov (United States)

    Kamimura, Atsushi; Kaneko, Kunihiko

    2010-12-01

    For understanding the origin of life, it is essential to explain the development of a compartmentalized structure, which undergoes growth and division, from a set of chemical reactions. In this study, a hypercycle with two chemicals that mutually catalyze each other is considered in order to show that the reproduction of a protocell with a growth-division process naturally occurs when the replication speed of one chemical is considerably slower than that of the other chemical, and molecules are crowded as a result of replication. It is observed that the protocell divides after a minority molecule is replicated at a slow synthesis rate, and thus, a synchrony between the reproduction of a cell and molecule replication is achieved. The robustness of such protocells against the invasion of parasitic molecules is also demonstrated.

  13. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    International Nuclear Information System (INIS)

    Kolb, Brian; Zhao, Bin; Guo, Hua; Li, Jun; Jiang, Bin

    2016-01-01

    The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H 2 → H 2 + H, H + H 2 O → H 2 + OH, and H + CH 4 → H 2 + CH 3 . A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

  14. Spontaneous fine-tuning to environment in many-species chemical reaction networks.

    Science.gov (United States)

    Horowitz, Jordan M; England, Jeremy L

    2017-07-18

    A chemical mixture that continually absorbs work from its environment may exhibit steady-state chemical concentrations that deviate from their equilibrium values. Such behavior is particularly interesting in a scenario where the environmental work sources are relatively difficult to access, so that only the proper orchestration of many distinct catalytic actors can power the dissipative flux required to maintain a stable, far-from-equilibrium steady state. In this article, we study the dynamics of an in silico chemical network with random connectivity in an environment that makes strong thermodynamic forcing available only to rare combinations of chemical concentrations. We find that the long-time dynamics of such systems are biased toward states that exhibit a fine-tuned extremization of environmental forcing.

  15. Higher interference susceptibility in reaction time task is accompanied by weakened functional dissociation between salience and default mode network.

    Science.gov (United States)

    Götting, Florian N; Borchardt, Viola; Demenescu, Liliana R; Teckentrup, Vanessa; Dinica, Katharina; Lord, Anton R; Rohe, Tim; Hausdörfer, Dorothea I; Li, Meng; Metzger, Coraline D; Walter, Martin

    2017-05-10

    The relationship between task-positive and task-negative components of brain networks has repeatedly been shown to be characterized by dissociated fluctuations of spontaneous brain activity. We tested whether the interaction between task-positive and task-negative brain areas during resting-state predicts higher interference susceptibility, i.e. increased reaction times (RTs), during an Attention Modulation by Salience Task (AMST). 29 males underwent 3T resting-state Magnetic Resonance Imaging scanning. Subsequently, they performed the AMST, which measures RTs to early- and late-onset auditory stimuli while perceiving high- or low-salient visual distractors. We conducted seed-based resting-state functional connectivity (rsFC) analyses using global signal correction. We assessed general responsiveness and salience related interference in the AMST and set this into context of the resting-state functional connectivity (rsFC) between a key salience network region (dACC; task-positive region) and a key default mode network region (precuneus; task-negative region). With increasing RTs to high- but not low-salient pictures dACC shows significantly weakened functional dissociation to a cluster in precuneus. This cluster overlaps with a cluster that correlates in its dACC rsFC with subjects' interference, as measured of high-salient RTs relative to low-salient RTs. Our findings suggest that the interaction between salience network (SN) and default mode network (DMN) at rest predicts susceptibility to distraction. Subjects, that are more susceptible to high-salient stimuli - task-irrelevant external information - showed increased dACC rsFC toward precuneus. This is consistent with prior work in individuals with impaired attentional focus. Future studies might help to conclude whether an increased rsFC between a SN region and DMN region may serve as a predictor for clinical syndromes characterized by attentional impairments, e.g. ADHD. This could lead to an alternative

  16. 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...

  17. 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.

  18. 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

  19. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-21

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  20. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-01

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  1. The Baltic Inflow Event 2014 and its Biogeochemical Response in the Anoxic Central Baltic Basins

    Science.gov (United States)

    Schulz-Bull, D. E.; Naumann, M.; Mohrholz, V.; Nausch, G.; Prien, R. D.

    2016-02-01

    The brackish Baltic Sea and the deeper anoxic basins in the central parts are occasionally ventilated by the intrusion of high saline and oxygen rich water from the North Atlantic entering the Baltic Sea. With a volume of 198 km3 containing 4 Gt salt, the inflow event in 2014 was the third largest ever observed. As a result the redox conditions in the anoxic parts of the Baltic Sea changed. In the Bornholm Basin and the Gotland Deep area the biogeochemical conditions for many elements and redox sensitive substances changed crucial by the inflow water. Oxidation of the hydrogen sulfide and consequent changes in the pH and the carbonate system were observed. Other chemicals such as the nitrogen nutrients, phosphate, trace metals and the dissolved organic matter react with the fresh inflow water ingredients. The chronological sequence of the biogeochemical reactions following the inflow event where monitored by autonomous stations and several ship expeditions in high spatial and temporal resolution.

  2. A Coupled Model of Multiphase Flow, Reactive Biogeochemical Transport, Thermal Transport and Geo-Mechanics.

    Science.gov (United States)

    Tsai, C. H.; Yeh, G. T.

    2015-12-01

    In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.

  3. Coupled biogeochemical cycling of iron and manganese as mediated by microbial siderophores.

    Science.gov (United States)

    Duckworth, Owen W; Bargar, John R; Sposito, Garrison

    2009-08-01

    Siderophores, biogenic chelating agents that facilitate Fe(III) uptake through the formation of strong complexes, also form strong complexes with Mn(III) and exhibit high reactivity with Mn (hydr)oxides, suggesting a pathway by which Mn may disrupt Fe uptake. In this review, we evaluate the major biogeochemical mechanisms by which Fe and Mn may interact through reactions with microbial siderophores: competition for a limited pool of siderophores, sorption of siderophores and metal-siderophore complexes to mineral surfaces, and competitive metal-siderophore complex formation through parallel mineral dissolution pathways. This rich interweaving of chemical processes gives rise to an intricate tapestry of interactions, particularly in respect to the biogeochemical cycling of Fe and Mn in marine ecosystems.

  4. NASA Ocean Biogeochemical Model assimilating ESRID data global monthly 2/3x1.25 degrees VR2014

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA Ocean Biogeochemical Model -- Assimilated Monthly Data The NASA Ocean Biogeochemical Model (NOBM) is a comprehensive, interactive ocean biogeochemical model...

  5. On the coupling of benthic and pelagic biogeochemical models

    NARCIS (Netherlands)

    Soetaert, K.E.R.; Middelburg, J.J.; Herman, P.M.J.; Buis, K.

    2000-01-01

    Mutual interaction of water column and sediment processes is either neglected or only crudely approximated in many biogeochemical models. We have reviewed the approaches to couple benthic and pelagic biogeochemical models. It is concluded that they can be classified into a hierarchical set

  6. 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).

  7. Biogeochemical cycling in the Strait of Georgia.

    Science.gov (United States)

    Johannessen, S C; Macdonald, R W; Burd, B; van Roodselaar, A

    2008-12-01

    The papers in this special issue present the results of a five-year project to study sedimentary biogeochemical processes in the Strait of Georgia, with special emphasis on the near-field of a large municipal outfall. Included in this special issue are overviews of the sedimentology, benthic biology, status of siliceous sponge reefs and distribution of organic carbon in the water column. Other papers address the cycling of contaminants (PCBs, PBDEs) and redox metals in the sediment, a method to map the extent of the influence of municipal effluent from staining on benthic bivalves, and the relationships among geochemical conditions and benthic abundance and diversity. The latter set of papers addresses the role of municipal effluent as a pathway of organic carbon and other contaminants into the Strait of Georgia and the effect of the effluent on benthic geochemistry and biology.

  8. Division of Biogeochemical Ecology FY-1985 highlights

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The primary goal of the Division is to understand the various biogeochemical processes, both in aquatic and terrestrial systems, that occur in the southeastern United States, including the Savannah River Plant. Both applied and basic approaches are being used to enhance understanding of the biogeochemical cycles of certain elements and trace contaminants, either in inorganic or organic states, and in stable or radioactive forms. Specific examples of studies conducted during the past year include: (1) ecosystem modeling and implementation of a computer model to predict the fate, behavior and transport of heavy metals and radionuclides in SRP streams, (2) laboratory and greenhouse studies on the environmental chemistry of an organo-borate in the soil-plant system, (3) research on the behavior and fate of actinide elements and other long-lived radioisotopes in terrestrial and aquatic ecosystems, and (4) responses of pine plantations to organic waste fertilization. Major findings of these studies are summarized. The chemical speciation-transport model MEXAMS (Metal Exposure Analysis Modeling System) was implemented to provide predictive capabilities for the transport of heavy metals and radionuclides in SRP aquatic systems. The basic components of the model are the geochemical model MINTEQ, and an aquatic exposure assessment model, EXAMS. The interfacing of these two models provides information on the complex chemistry and behavior of metals, as well as the transport processes influencing their migration and ultimate fate in aquatic systems. Test simulations for Cd, Cu, and Ni speciation in various SRP streams were conducted. The results indicated that the MEXAMS model will be a useful tool in predicting the transport and fate of metals in SRP streams

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. Spatial heterogeneity in biogeochemical transport on Arctic hill slopes

    Science.gov (United States)

    Risser, R.; Harms, T.; Jones, J.

    2013-12-01

    Water tracks, saturated regions of the hill slope in permafrosted Arctic catchments, likely deliver the majority of water entering streams in these regions, and may play a central role in delivery of nutrients. Fate of dissolved nutrients and carbon as they are transported in water tracks has a substantial effect on stream ecosystems, as water tracks may cover up to 35% of the catchment land area. Water tracks are distinguished from adjacent areas of the hillslope by higher rates of hydrologic transport, greater woody biomass, and increased pools of nutrients. Substantial spatial heterogeneity within and between water tracks may influence their role in transfer of materials between the terrestrial and aquatic landscape. We examined spatial variability of hydrologic and chemical characteristics within and between water tracks in the Kuparuk Basin of northern Alaska to increase understanding of the factors influencing nutrient export from arctic catchments. We studied a sedge-dominated water track with perennial surface water flow with shrub-dominated water tracks containing intermittent surface flow. Nominal transit times of water in the perennial site was 5 hours, compared to 15.5 h in an ephemeral track over a 50 meter reach, indicating substantial variation in water residence time and opportunity for biogeochemical reaction across sites. We evaluated spatial heterogeneity in biogeochemical characteristics within 25-m reaches at each site with a grain size of 10 m. Dissolved CH4 concentration was elevated above atmospheric equilibrium only at the perennial water track, where CH4 concentration varied by more than 15-fold within the water track, indicating hot spots of anaerobic microbial activity. Dissolved CO2 concentration was 9 times greater on average at the perennial water track, compared to the ephemeral site, suggesting that continuous water flow supports more rapid microbial activity. CO2 concentration was also more variable in the perennial water track

  14. Depressional Wetlands Affect Watershed Hydrological, Biogeochemical, and Ecological Functions.

    Science.gov (United States)

    Evenson, Grey R; Golden, Heather E; Lane, Charles R; McLaughlin, Daniel L; D'Amico, Ellen

    2018-02-13

    Depressional wetlands of the extensive U.S. and Canadian Prairie Pothole Region afford numerous ecosystem processes that maintain healthy watershed functioning. However, these wetlands have been lost at a prodigious rate over past decades due to drainage for development, climate effects, and other causes. Options for management entities to protect the existing wetlands - and their functions - may focus on conserving wetlands based on spatial location vis-à-vis a floodplain or on size limitations (e.g., permitting smaller wetlands to be destroyed but not larger wetlands). Yet the effects of such management practices and the concomitant loss of depressional wetlands on watershed-scale hydrological, biogeochemical, and ecological functions are largely unknown. Using a hydrological model, we analyzed how different loss scenarios by wetland size and proximal location to the stream network affected watershed storage (i.e., inundation patterns and residence times), connectivity (i.e., streamflow contributing areas), and export (i.e., streamflow) in a large watershed in the Prairie Pothole Region of North Dakota, USA. Depressional wetlands store consequential amounts of precipitation and snowmelt. The loss of smaller depressional wetlands (watershed connectivity and storage characteristics of larger wetlands. The wetland management scenario based on stream proximity (i.e., protecting wetlands 30-m and ~450-m from the stream) alone resulted in considerable landscape heterogeneity loss and decreased inundated area and residence times. With more snowmelt and precipitation available for runoff with wetland losses, contributing area increased across all loss scenarios. We additionally found that depressional wetlands attenuated peak flows; the probability of increased downstream flooding from wetland loss was also consistent across all loss scenarios. It is evident from this study that optimizing wetland management for one end-goal (e.g., protection of large depressional

  15. An Analytical Framework for Studying Small-Number Effects in Catalytic Reaction Networks: A Probability Generating Function Approach to Chemical Master Equations.

    Science.gov (United States)

    Nakagawa, Masaki; Togashi, Yuichi

    2016-01-01

    Cell activities primarily depend on chemical reactions, especially those mediated by enzymes, and this has led to these activities being modeled as catalytic reaction networks. Although deterministic ordinary differential equations of concentrations (rate equations) have been widely used for modeling purposes in the field of systems biology, it has been pointed out that these catalytic reaction networks may behave in a way that is qualitatively different from such deterministic representation when the number of molecules for certain chemical species in the system is small. Apart from this, representing these phenomena by simple binary (on/off) systems that omit the quantities would also not be feasible. As recent experiments have revealed the existence of rare chemical species in cells, the importance of being able to model potential small-number phenomena is being recognized. However, most preceding studies were based on numerical simulations, and theoretical frameworks to analyze these phenomena have not been sufficiently developed. Motivated by the small-number issue, this work aimed to develop an analytical framework for the chemical master equation describing the distributional behavior of catalytic reaction networks. For simplicity, we considered networks consisting of two-body catalytic reactions. We used the probability generating function method to obtain the steady-state solutions of the chemical master equation without specifying the parameters. We obtained the time evolution equations of the first- and second-order moments of concentrations, and the steady-state analytical solution of the chemical master equation under certain conditions. These results led to the rank conservation law, the connecting state to the winner-takes-all state, and analysis of 2-molecules M-species systems. A possible interpretation of the theoretical conclusion for actual biochemical pathways is also discussed.

  16. Dispersal-Based Microbial Community Assembly Decreases Biogeochemical Function

    Energy Technology Data Exchange (ETDEWEB)

    Graham, Emily B.; Stegen, James C.

    2017-11-01

    Much research has focused on improving ecosystem models by incorporating microbial regulation of biogeochemistry. However, models still struggle to predict biogeochemical function in future scenarios linked to accelerating global environmental change. Ecological mechanisms may influence the relationship between microbial communities and biogeochemistry, and here, we show that stochastic dispersal processes (e.g., wind-driven or hydrologic transport) can suppress biogeochemical function. Microbial communities are assembled by deterministic (e.g., selection) and stochastic (e.g., dispersal) processes, and the balance of these two processes is hypothesized to influence how microbial communities correspond to biogeochemical function. We explore the theoretical basis for this hypothesis and use ecological simulation models to demonstrate potential influences of assembly processes on ecosystem function. We assemble ‘receiving’ communities under different levels of dispersal from a source community (selection-only, moderate dispersal, and homogenizing dispersal). We then calculate the degree to which assembled individuals are adapted to their environment and relate the level of adaptation to biogeochemical function. We also use ecological null models to further link assembly the level of deterministic assembly to function. We find that dispersal can decrease biogeochemical function by increasing the proportion of maladapted taxa, outweighing selection. The niche breadth of taxa is also a key determinant of biogeochemical function, suggesting a tradeoff between the function of generalist and specialist species. Together, our results highlight the importance of considering ecological assembly processes to reduce uncertainty in predictions of biogeochemical cycles under future environmental scenarios.

  17. 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

  18. 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...

  19. Understanding oceanic migrations with intrinsic biogeochemical markers.

    Directory of Open Access Journals (Sweden)

    Raül Ramos

    2009-07-01

    Full Text Available Migratory marine vertebrates move annually across remote oceanic water masses crossing international borders. Many anthropogenic threats such as overfishing, bycatch, pollution or global warming put millions of marine migrants at risk especially during their long-distance movements. Therefore, precise knowledge about these migratory movements to understand where and when these animals are more exposed to human impacts is vital for addressing marine conservation issues. Because electronic tracking devices suffer from several constraints, mainly logistical and financial, there is emerging interest in finding appropriate intrinsic markers, such as the chemical composition of inert tissues, to study long-distance migrations and identify wintering sites. Here, using tracked pelagic seabirds and some of their own feathers which were known to be grown at different places and times within the annual cycle, we proved the value of biogeochemical analyses of inert tissue as tracers of marine movements and habitat use. Analyses of feathers grown in summer showed that both stable isotope signatures and element concentrations can signal the origin of breeding birds feeding in distinct water masses. However, only stable isotopes signalled water masses used during winter because elements mainly accumulated during the long breeding period are incorporated into feathers grown in both summer and winter. Our findings shed new light on the simple and effective assignment of marine organisms to distinct oceanic areas, providing new opportunities to study unknown migration patterns of secretive species, including in relation to human-induced mortality on specific populations in the marine environment.

  20. 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

  1. 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

  2. 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

  3. Muscular Adverse Drug Reactions Associated with Proton Pump Inhibitors: A Disproportionality Analysis Using the Italian National Network of Pharmacovigilance Database.

    Science.gov (United States)

    Capogrosso Sansone, Alice; Convertino, Irma; Galiulo, Maria Teresa; Salvadori, Stefano; Pieroni, Stefania; Knezevic, Tamara; Mantarro, Stefania; Marino, Alessandra; Hauben, Manfred; Blandizzi, Corrado; Tuccori, Marco

    2017-10-01

    Proton pump inhibitors (PPIs) have been implicated in the occurrence of moderate to severe myopathies in several case reports. This study was performed to assess the reporting risk of muscular adverse drug reactions (ADRs) associated with PPIs in the Italian National Network of Pharmacovigilance database. A disproportionality analysis (case/non-case) was performed using spontaneous reports collected in the database between July 1983 and May 2016. Reporting odds ratio (ROR) and 95% confidence intervals (CIs) were calculated as a measure of disproportionality. In a secondary and tertiary analysis, we explored the association of PPIs with muscular ADRs after taking into account the masking effect of statins. Moreover, the possibility of an interaction between PPIs and statins, leading to the occurrence of muscular ADRs, was also tested. The study was carried out on 274,108 reports. The ROR of muscular ADRs for PPIs, adjusted for age and gender, was 1.484 (95% CI 1.204-1.829; p < 0.001), whereas the ROR for rhabdomyolysis was 0.621 (95% CI 0.258-1.499). Similar results were obtained in the secondary analysis. The tertiary analysis, where PPIs were considered regardless of whether their role was suspected or concomitant, showed a potential disproportionate reporting for the combination PPIs-rhabdomyolysis (ROR 1.667, 95% CI 1.173-2.369; p < 0.01). The PPIs-statins combination was not associated with an enhanced ROR of muscular ADRs/rhabdomyolysis compared with statins alone. This explorative study suggests that the class of PPIs could be involved in reports of muscular ADRs, rather than any other ADR, more frequently than any non-statin drug. Our results must be corroborated by further studies.

  4. South Florida wetlands ecosystem; biogeochemical processes in peat

    Science.gov (United States)

    Orem, William; ,

    1996-01-01

    The South Florida wetlands ecosystem is an environment of great size and ecological diversity (figs. 1 and 2). The landscape diversity and subtropical setting of this ecosystem provide a habitat for an abundance of plants and wildlife, some of which are unique to South Florida. South Florida wetlands are currently in crisis, however, due to the combined effects of agriculture, urbanization, and nearly 100 years of water management. Serious problems facing this ecosystem include (1) phosphorus contamination producing nutrient enrichment, which is causing changes in the native vegetation, (2) methylmercury contamination of fish and other wildlife, which poses a potential threat to human health, (3) changes in the natural flow of water in the region, resulting in more frequent drying of wetlands, loss of organic soils, and a reduction in freshwater flow to Florida Bay, (4) hypersalinity, massive algal blooms, and seagrass loss in parts of Florida Bay, and (5) a decrease in wildlife populations, especially those of wading birds. This U.S. Geological Survey (USGS) project focuses on the role of organic-rich sediments (peat) of South Florida wetlands in regulating the concentrations and impact of important chemical species in the environment. The cycling of carbon, nitrogen, phosphorus, and sulfur in peat is an important factor in the regulation of water quality in the South Florida wetlands ecosystem. These elements are central to many of the contamination issues facing South Florida wetlands, such as nutrient enrichment, mercury toxicity, and loss of peat. Many important chemical and biological reactions occur in peat and control the fate of chemical species in wetlands. Wetland scientists often refer to these reactions as biogeochemical processes, because they are chemical reactions usually mediated by microorganisms in a geological environment. An understanding of the biogeochemical processes in peat of South Florida wetlands will provide a basis for evaluating the

  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. Self-Assembly of Single-Layer CoAl-Layered Double Hydroxide Nanosheets on 3D Graphene Network Used as Highly Efficient Electrocatalyst for Oxygen Evolution Reaction.

    Science.gov (United States)

    Ping, Jianfeng; Wang, Yixian; Lu, Qipeng; Chen, Bo; Chen, Junze; Huang, Ying; Ma, Qinglang; Tan, Chaoliang; Yang, Jian; Cao, Xiehong; Wang, Zhijuan; Wu, Jian; Ying, Yibin; Zhang, Hua

    2016-09-01

    A non-noble metal based 3D porous electrocatalyst is prepared by self-assembly of the liquid-exfoliated single-layer CoAl-layered double hydroxide nanosheets (CoAl-NSs) onto 3D graphene network, which exhibits higher catalytic activity and better stability for electrochemical oxygen evolution reaction compared to the commercial IrO2 nanoparticle-based 3D porous electrocatalyst. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. LMI-based approach for global exponential robust stability for reaction-diffusion uncertain neural networks with time-varying delay

    International Nuclear Information System (INIS)

    Wang Linshan; Zhang Yan; Zhang Zhe; Wang Yangfan

    2009-01-01

    Global exponential robust stability is considered for a class of reaction-diffusion uncertain neural networks with time-varying delays. The purpose of the problem addressed is to establish some easy-to-test criteria for global exponential robust stability for the uncertain systems by means of a new Lyapunov-Krasovskii functional and a linear matrix inequality (LMI). A numerical example is exploited to show the usefulness of the derived LMI-based stability conditions.

  8. One-dimensional model for biogeochemical interactions and permeability reduction in soils during leachate permeation

    Science.gov (United States)

    Singhal, Naresh; Islam, Jahangir

    2008-02-01

    This paper uses the findings from a column study to develop a reactive model for exploring the interactions occurring in leachate-contaminated soils. The changes occurring in the concentrations of acetic acid, sulphate, suspended and attached biomass, Fe(II), Mn(II), calcium, carbonate ions, and pH in the column are assessed. The mathematical model considers geochemical equilibrium, kinetic biodegradation, precipitation-dissolution reactions, bacterial and substrate transport, and permeability reduction arising from bacterial growth and gas production. A two-step sequential operator splitting method is used to solve the coupled transport and biogeochemical reaction equations. The model gives satisfactory fits to experimental data and the simulations show that the transport of metals in soil is controlled by multiple competing biotic and abiotic reactions. These findings suggest that bioaccumulation and gas formation, compared to chemical precipitation, have a larger influence on hydraulic conductivity reduction.

  9. Kinetics of deactivation of a solid catalyst in a nonsimple reaction. Isobutene oxidation in gaseous phase by a parallel reaction network

    Energy Technology Data Exchange (ETDEWEB)

    Corella, J.; Asua, J.M.

    1982-10-01

    The kinetics and the mechanism of deactivation of a 5 wt % H /SUB g/ CI/sub 2/ on active charcoal solid catalyst during the gas phase oxidation of isobutene to methylacrolein were studied in an isothermal differential fixe bed reactor and temperatures ranging from 180 to 220/sup 0/C. To describe the variation of the distribution of products with time an activity, a /SUB //, and a deactivation function of nonseparable variables, /psi/ /SUB 0// (p /SUB i/, T), are proposed and used for each reaction. From the experimental data the correct /psi/ /SUB 0// is selected between the several propose for two mechanisms of deactivation. The energy of deactivation and the preexponential factor, k /SUB O/ /SUB d/, of the deactivation constant for each reaction are determined.

  10. Photo-Mediated Copper(I)-Catalyzed Azide-Alkyne Cycloaddition (CuAAC) "Click" Reactions for Forming Polymer Networks as Shape Memory Materials.

    Science.gov (United States)

    McBride, Matthew K; Gong, Tao; Nair, Devatha P; Bowman, Christopher N

    2014-11-05

    The formation of polymer networks polymerized with the Copper (I) - catalyzed azide - alkyne cycloaddition (CuAAC) click reaction is described along with their accompanying utilization as shape memory polymers. Due to the click nature of the reaction and the synthetic accessibility of azide and alkyne functional-monomers, the polymer architecture was readily controlled through monomer design to manipulate crosslink density, ability for further functionalization, and the glass transition temperature (55 to 120°C). Free strain recovery is used to quantify the shape memory properties of a model CuAAC network resulting in excellent shape fixity and recovery of 99%. The step growth nature of this polymerization results in homogenous network formation with narrow glass transitions ranges having half widths of the transition close to 15°C for these materials resulting in shape recovery sharpness of 3.9 %/°C in a model system comparable to similarly crosslinked chain growth polymers. Utilization of the CuAAC reaction to form shape memory materials opens a range of possibilities and behaviors that are not readily achieved in other shape memory materials such as (meth) acrylates, thiolene, thiol-Michael, and poly(caprolactone) based shape memory materials.

  11. Photo-Mediated Copper(I)-Catalyzed Azide-Alkyne Cycloaddition (CuAAC) “Click” Reactions for Forming Polymer Networks as Shape Memory Materials

    Science.gov (United States)

    McBride, Matthew K.; Gong, Tao; Nair, Devatha P.; Bowman, Christopher N.

    2014-01-01

    The formation of polymer networks polymerized with the Copper (I) – catalyzed azide – alkyne cycloaddition (CuAAC) click reaction is described along with their accompanying utilization as shape memory polymers. Due to the click nature of the reaction and the synthetic accessibility of azide and alkyne functional-monomers, the polymer architecture was readily controlled through monomer design to manipulate crosslink density, ability for further functionalization, and the glass transition temperature (55 to 120°C). Free strain recovery is used to quantify the shape memory properties of a model CuAAC network resulting in excellent shape fixity and recovery of 99%. The step growth nature of this polymerization results in homogenous network formation with narrow glass transitions ranges having half widths of the transition close to 15°C for these materials resulting in shape recovery sharpness of 3.9 %/°C in a model system comparable to similarly crosslinked chain growth polymers. Utilization of the CuAAC reaction to form shape memory materials opens a range of possibilities and behaviors that are not readily achieved in other shape memory materials such as (meth) acrylates, thiolene, thiol-Michael, and poly(caprolactone) based shape memory materials. PMID:25378717

  12. Restoration of biogeochemical function in mangrove forests

    Science.gov (United States)

    McKee, K.L.; Faulkner, P.L.

    2000-01-01

    Forest structure of mangrove restoration sites (6 and 14 years old) at two locations (Henderson Creek [HC] and Windstar [WS]) in southwest Florida differed from that of mixed-basin forests (>50 years old) with which they were once contiguous. However, the younger site (HC) was typical of natural, developing forests, whereas the older site (WS) was less well developed with low structural complexity. More stressful physicochemical conditions resulting from incomplete tidal flushing (elevated salinity) and variable topography (waterlogging) apparently affected plant survival and growth at the WS restoration site. Lower leaf fall and root production rates at the WS restoration site, compared with that at HC were partly attributable to differences in hydroedaphic conditions and structural development. However, leaf and root inputs at each restoration site were not significantly different from that in reference forests within the same physiographic setting. Macrofaunal consumption of tethered leaves also did not differ with site history, but was dramatically higher at HC compared with WS, reflecting local variation in leaf litter processing rates, primarily by snails (Melampus coffeus). Degradation of leaves and roots in mesh bags was slow overall at restoration sites, however, particularly at WS where aerobic decomposition may have been more limited. These findings indicate that local or regional factors such as salinity regime act together with site history to control primary production and turnover rates of organic matter in restoration sites. Species differences in senescent leaf nitrogen content and degradation rates further suggest that restoration sites dominated by Laguncularia racemosa and Rhizophora mangle should exhibit slower recycling of nutrients compared with natural basin forests where Avicennia germinans is more abundant. Structural development and biogeochemical functioning of restored mangrove forests thus depend on a number of factors, but site

  13. 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

  14. Biogeochemical Cycling of Sulfur in Soil

    Science.gov (United States)

    Lehmann, J.; Solomon, D.; Janzen, H.; Amelung, W.; Lobe, I.; Martinez, C. E.; Dupreez, C.; Machado, S.

    2002-12-01

    Sulfur is an important element of the global biogeochemical cycle, since it is highly reactive and moves freely among the lithosphere, atmosphere and hydrosphere. Climatic and environmental changes affecting sulfur in the pedosphere will inevitably change the rate and forms of global sulfur cycling which are intertwined with that of carbon, nitrogen and phosphorus. In soil, inorganic sulfur derived from atmospheric deposition or fertilization is largely immobilized and incorporated into soil organic matter (>95%). During the last decades, however, these emissions have been significantly reduced in North America and Europe, and S deficiency can increasingly be observed in crops. This process was accelerated by a change to low-S-containing fertilizers. Therefore, we studied the long-term dynamics of S forms in relation to organic C to evaluate its impact on the soil cycle. Synchrotron-based sulfur K-edge X-ray Absorption Near-Edge Structure spectroscopy (XANES) was used to speciate and quantify the different oxidation states of soil sulfur (organic and inorganic forms of S). Direct measurement of S species in bulk soil indicated the presence of large background on the spectra, which could not easily be corrected without affecting the results. However, humic acid extractions using 0.1 M NaOH/0.4 M NaF mixtures produced better signals, which can even be improved by additional filtration using a 0.2mm membrane filter under pressure. Traditional wet chemical analyses of soil S using hydriodic acid (HI) reduction showed that the major proportion (98%) of total S was present in organic forms, out of which 77-84% were C-bonded S, whereas ester SO4 -S constituted merely 16-23% of the organic S pool in bulk soils. These values were constant regardless of major soil disturbances by landuse and did not change between different particle size fractions. S-XANES spectroscopy, however, showed clear differences of S oxidation states after environmental disturbance of soil and

  15. Biogeochemical gradients above a coal tar DNAPL

    Energy Technology Data Exchange (ETDEWEB)

    Scherr, Kerstin E., E-mail: kerstin.brandstaetter-scherr@boku.ac.at [University of Natural Resources and Life Sciences Vienna (BOKU), Department IFA-Tulln, Institute for Environmental Biotechnology, Konrad Lorenz Strasse 20, 3430 Tulln (Austria); Backes, Diana [University of Natural Resources and Life Sciences Vienna (BOKU), Department IFA-Tulln, Institute for Environmental Biotechnology, Konrad Lorenz Strasse 20, 3430 Tulln (Austria); Scarlett, Alan G. [University of Plymouth, Petroleum and Environmental Geochemistry Group, Biogeochemistry Research Centre, Drake Circus, Plymouth, Devon PL4 8AA (United Kingdom); Lantschbauer, Wolfgang [Government of Upper Austria, Directorate for Environment and Water Management, Division for Environmental Protection, Kärntner Strasse 10-12, 4021 Linz (Austria); Nahold, Manfred [GUT Gruppe Umwelt und Technik GmbH, Ingenieurbüro für Technischen Umweltschutz, Plesching 15, 4040 Linz (Austria)

    2016-09-01

    absent or shrinking. - Highlights: • Redox conditions change from aerobic to methanogenic above coal tar DNAPL. • Steep vertical hydrocarbon, biogeochemical and microbial gradients observed • DNAPL impact on groundwater quality is vertically and horizontally highly confined. • Iron reducers absent despite bioavailability of Fe and Mn oxides • Oxygen and nitrate concentrations determine community composition over PAH.

  16. 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

  17. Extracellular Electron Transport Coupling Biogeochemical Processes Centimeters

    DEFF Research Database (Denmark)

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

    2010-01-01

    Recent observations in marine sediment have revealed  conductive networks transmitting electrons from oxidation processes in the anoxic zone to oxygen reduction in the oxiczone [1]. The electrochemical processes and conductors seem to be biologically controlled and may account for more than half...

  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. Synchronization of generalized reaction-diffusion neural networks with time-varying delays based on general integral inequalities and sampled-data control approach.

    Science.gov (United States)

    Dharani, S; Rakkiyappan, R; Cao, Jinde; Alsaedi, Ahmed

    2017-08-01

    This paper explores the problem of synchronization of a class of generalized reaction-diffusion neural networks with mixed time-varying delays. The mixed time-varying delays under consideration comprise of both discrete and distributed delays. Due to the development and merits of digital controllers, sampled-data control is a natural choice to establish synchronization in continuous-time systems. Using a newly introduced integral inequality, less conservative synchronization criteria that assure the global asymptotic synchronization of the considered generalized reaction-diffusion neural network and mixed delays are established in terms of linear matrix inequalities (LMIs). The obtained easy-to-test LMI-based synchronization criteria depends on the delay bounds in addition to the reaction-diffusion terms, which is more practicable. Upon solving these LMIs by using Matlab LMI control toolbox, a desired sampled-data controller gain can be acuqired without any difficulty. Finally, numerical examples are exploited to express the validity of the derived LMI-based synchronization criteria.

  20. Nano-engineered intrapores in nanoparticles of PtNi networks for increased oxygen reduction reaction activity

    Science.gov (United States)

    Ding, Jieting; Ji, Shan; Wang, Hui; Key, Julian; Brett, Dan J. L.; Wang, Rongfang

    2018-01-01

    Network-like metallic alloys of solid nanoparticles have been frequently reported as promising electrocatalysts for fuel cells. The three-dimensional structure of such networks is rich in pores in the form of voids between nanoparticles, which collectively expose a large surface area for catalytic activity. Herein, we present a novel solution to this problem using a precursor comprising a flocculent core-shell PtNi@Ni to produce PtNi network catalysts with nanoparticle intraporosity after carefully controlled electrochemical dealloying. Physical characterization shows a hierarchical level of nanoporosity (intrapores within nanoparticles and pores between them) evolves during the controlled electrochemical dealloying, and that a Pt-rich surface also forms after 22 cycles of Ni leaching. In ORR cycling, the PtNi networks gain 4-fold activity in both jECSA and jmass over a state of the art Pt/C electrocatalyst, and also significantly exceed previously reported PtNi networks. In ORR degradation tests, the PtNi networks also proved stable, dropping by 30.4% and 62.6% in jECSA and jmass respectively. The enhanced performance of the catalyst is evident, and we also propose that the presented synthesis procedure can be generally applied to developing other metallic networks.

  1. 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

  2. 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

  3. Analytical transport network theory to guide the design of 3-D microstructural networks in energy materials: Part 1. Flow without reactions

    Science.gov (United States)

    Cocco, Alex P.; Nakajo, Arata; Chiu, Wilson K. S.

    2017-12-01

    We present a fully analytical, heuristic model - the "Analytical Transport Network Model" - for steady-state, diffusive, potential flow through a 3-D network. Employing a combination of graph theory, linear algebra, and geometry, the model explicitly relates a microstructural network's topology and the morphology of its channels to an effective material transport coefficient (a general term meant to encompass, e.g., conductivity or diffusion coefficient). The model's transport coefficient predictions agree well with those from electrochemical fin (ECF) theory and finite element analysis (FEA), but are computed 0.5-1.5 and 5-6 orders of magnitude faster, respectively. In addition, the theory explicitly relates a number of morphological and topological parameters directly to the transport coefficient, whereby the distributions that characterize the structure are readily available for further analysis. Furthermore, ATN's explicit development provides insight into the nature of the tortuosity factor and offers the potential to apply theory from network science and to consider the optimization of a network's effective resistance in a mathematically rigorous manner. The ATN model's speed and relative ease-of-use offer the potential to aid in accelerating the design (with respect to transport), and thus reducing the cost, of energy materials.

  4. Lagrangian numerical methods for ocean biogeochemical simulations

    Science.gov (United States)

    Paparella, Francesco; Popolizio, Marina

    2018-05-01

    We propose two closely-related Lagrangian numerical methods for the simulation of physical processes involving advection, reaction and diffusion. The methods are intended to be used in settings where the flow is nearly incompressible and the Péclet numbers are so high that resolving all the scales of motion is unfeasible. This is commonplace in ocean flows. Our methods consist in augmenting the method of characteristics, which is suitable for advection-reaction problems, with couplings among nearby particles, producing fluxes that mimic diffusion, or unresolved small-scale transport. The methods conserve mass, obey the maximum principle, and allow to tune the strength of the diffusive terms down to zero, while avoiding unwanted numerical dissipation effects.

  5. Thinking outside the channel: Modeling nitrogen cycling in networked river ecosystems

    Energy Technology Data Exchange (ETDEWEB)

    Helton, Ashley [University of Georgia, Athens, GA; Poole, Geoffrey C. [Montana State University; Meyer, Judy [University of Georgia, Athens, GA; Wollheim, Wilfred [University of New Hampshire; Peterson, Bruce [Marine Biological Laboratory; Mulholland, Patrick J [ORNL; Bernhardt, Emily [Duke University; Stanford, Jack [University of Montana, Missoula; Arango, Clay [University of Notre Dame, IN; Ashkenas, Linda [Oregon State University, Corvallis; Cooper, Lee W [ORNL; Dodds, Walter [Kansas State University; Gregory, Stanley [Oregon State University, Corvallis; Hall, Robert [University of Wyoming, Laramie; Hamilton, Stephen [Michigan State University, East Lansing; Johnson, Sherri [Oregon State University; McDowell, William [University of Hew Hampshire; Potter, Jody [University of New Hampshire; Tank, Jennifer [University of Notre Dame, IN; Thomas, Suzanne [Marine Biological Laboratory; Valett, H. Maurice [Virginia Polytechnic Institute and State University (Virginia Tech); Webster, Jackson [Virginia Polytechnic Institute and State University (Virginia Tech); Zeglin, Lydia [University of New Mexico, Albuquerque

    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 biogeochemical dynamics among diverse river networks. We illustrate these limitations using a river-network model to scale up in situ measures of nitrogen cycling in eight catchments spanning various geophysical and land-use conditions. Our model results provide evidence that catchment characteristics typically excluded from models may control river-network biogeochemistry. Based on our findings, we identify important components of a revised strategy for simulating biogeochemical dynamics in river networks, including approaches to modeling terrestrial-aquatic linkages, hydrologic exchanges between the channel, floodplain/riparian complex, and subsurface waters, and interactions between coupled biogeochemical cycles.

  6. The biogeochemical iron cycle and astrobiology

    Energy Technology Data Exchange (ETDEWEB)

    Schröder, Christian, E-mail: christian.schroeder@stir.ac.uk [University of Stirling, Biological and Environmental Sciences, School of Natural Sciences (United Kingdom); Köhler, Inga [Eberhard Karls University of Tübingen, Geomicrobiology, Centre for Applied Geoscience (Germany); Muller, Francois L. L. [Qatar University, Department of Biological and Environmental Sciences (Qatar); Chumakov, Aleksandr I.; Kupenko, Ilya; Rüffer, Rudolf [ESRF-The European Synchrotron (France); Kappler, Andreas [Eberhard Karls University of Tübingen, Geomicrobiology, Centre for Applied Geoscience (Germany)

    2016-12-15

    Biogeochemistry investigates chemical cycles which influence or are influenced by biological activity. Astrobiology studies the origin, evolution and distribution of life in the universe. The biogeochemical Fe cycle has controlled major nutrient cycles such as the C cycle throughout geological time. Iron sulfide minerals may have provided energy and surfaces for the first pioneer organisms on Earth. Banded iron formations document the evolution of oxygenic photosynthesis. To assess the potential habitability of planets other than Earth one looks for water, an energy source and a C source. On Mars, for example, Fe minerals have provided evidence for the past presence of liquid water on its surface and would provide a viable energy source. Here we present Mössbauer spectroscopy investigations of Fe and C cycle interactions in both ancient and modern environments. Experiments to simulate the diagenesis of banded iron formations indicate that the formation of ferrous minerals depends on the amount of biomass buried with ferric precursors rather than on the atmospheric composition at the time of deposition. Mössbauer spectra further reveal the mutual stabilisation of Fe-organic matter complexes against mineral transformation and decay of organic matter into CO{sub 2}. This corresponds to observations of a ‘rusty carbon sink’ in modern sediments. The stabilisation of Fe-organic matter complexes may also aid transport of particulate Fe in the water column while having an adverse effect on the bioavailability of Fe. In the modern oxic ocean, Fe is insoluble and particulate Fe represents an important source. Collecting that particulate Fe yields small sample sizes that would pose a challenge for conventional Mössbauer experiments. We demonstrate that the unique properties of the beam used in synchrotron-based Mössbauer applications can be utilized for studying such samples effectively. Reactive Fe species often occur in amorphous or nanoparticulate form in the

  7. The biogeochemical iron cycle and astrobiology

    Science.gov (United States)

    Schröder, Christian; Köhler, Inga; Muller, Francois L. L.; Chumakov, Aleksandr I.; Kupenko, Ilya; Rüffer, Rudolf; Kappler, Andreas

    2016-12-01

    Biogeochemistry investigates chemical cycles which influence or are influenced by biological activity. Astrobiology studies the origin, evolution and distribution of life in the universe. The biogeochemical Fe cycle has controlled major nutrient cycles such as the C cycle throughout geological time. Iron sulfide minerals may have provided energy and surfaces for the first pioneer organisms on Earth. Banded iron formations document the evolution of oxygenic photosynthesis. To assess the potential habitability of planets other than Earth one looks for water, an energy source and a C source. On Mars, for example, Fe minerals have provided evidence for the past presence of liquid water on its surface and would provide a viable energy source. Here we present Mössbauer spectroscopy investigations of Fe and C cycle interactions in both ancient and modern environments. Experiments to simulate the diagenesis of banded iron formations indicate that the formation of ferrous minerals depends on the amount of biomass buried with ferric precursors rather than on the atmospheric composition at the time of deposition. Mössbauer spectra further reveal the mutual stabilisation of Fe-organic matter complexes against mineral transformation and decay of organic matter into CO2. This corresponds to observations of a `rusty carbon sink' in modern sediments. The stabilisation of Fe-organic matter complexes may also aid transport of particulate Fe in the water column while having an adverse effect on the bioavailability of Fe. In the modern oxic ocean, Fe is insoluble and particulate Fe represents an important source. Collecting that particulate Fe yields small sample sizes that would pose a challenge for conventional Mössbauer experiments. We demonstrate that the unique properties of the beam used in synchrotron-based Mössbauer applications can be utilized for studying such samples effectively. Reactive Fe species often occur in amorphous or nanoparticulate form in the environment and

  8. 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

  9. Microbial extracellular enzymes in biogeochemical cycling of ecosystems.

    Science.gov (United States)

    Luo, Ling; Meng, Han; Gu, Ji-Dong

    2017-07-15

    Extracellular enzymes, primarily produced by microorganisms, affect ecosystem processes because of their essential roles in degradation, transformation and mineralization of organic matter. Extracellular enzymes involved in the cycling of carbon (C), nitrogen (N) and phosphorus (P) have been widely investigated in many different ecosystems, and several enzymes have been recognized as key components in regulating C storage and nutrient cycling. In this review, it was the first time to summarize the specific extracellular enzymes related to C storage and nutrient cycling for better understanding the important role of microbial extracellular enzymes in biogeochemical cycling of ecosystems. Subsequently, ecoenzymatic stoichiometry - the relative ratio of extracellular enzyme, has been reviewed and further provided a new perspective for understanding biogeochemical cycling of ecosystems. Finally, the new insights of using microbial extracellular enzyme in indicating biogeochemical cycling and then protecting ecosystems have been suggested. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Networking

    OpenAIRE

    Rauno Lindholm, Daniel; Boisen Devantier, Lykke; Nyborg, Karoline Lykke; Høgsbro, Andreas; Fries, de; Skovlund, Louise

    2016-01-01

    The purpose of this project was to examine what influencing factor that has had an impact on the presumed increasement of the use of networking among academics on the labour market and how it is expressed. On the basis of the influence from globalization on the labour market it can be concluded that the globalization has transformed the labour market into a market based on the organization of networks. In this new organization there is a greater emphasis on employees having social qualificati...

  11. 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...

  12. The effects of the biogeochemical properties of clay minerals on the Pb sorption and desorption in various redox condition

    Science.gov (United States)

    Koo, T. H.; Kim, J. Y.; Kim, J. W.

    2016-12-01

    The fate and transportation of hazardous trace metal in soil environment can be controlled by various factors including temperature, geological location, properties of bed rock or sediment, human behavior, and biogeochemical reactions. The sorption and desorption process is one of the major process for control the transportation of trace metal in soil-water system. Nonetheless, few studies were focused on the biological controlling parameters, particularly redox reaction of structural metal of clay minerals. Thus, the objective of the present study is to investigate the correlation between the sorption and desorption reaction of Pb and biogeochemical properties of clay minerals. The effects of redox state of structural Fe and layer charge of the minerals on the migration/speciation of Pb at the various geochemical environment will be elucidated. The Fe-rich smectite, nontronite (NAu-1), and bulk soil samples which were collected from abandoned mine areas were reduced by microbial respiration by Shewanella Oneidensis MR-1 and/or Na-dithionite to various oxidation state of structural Fe. Then the Pb-stock solution made with common lead and nitric acid were spiked into the mineral/soil slurry with various Pb concentration to test the sorption and desorption reaction upto 7 days. The reaction was stopped at each time point by freezing the pellet and supernatant separately after centrifugation. Then the concentration and stable isotope ratio of Pb in the supernatant were measured using Inductively Coupled Plasma Mass Spectrometer (ICP-MS) and Multicollector (MC)-ICP-MS. The structural as well as chemical modification on nontronite and bulk soil sample were measured using x-ray diffraction (XRD), scanning electron microscopy (SEM) and wet chemistry analysis. The changes in Pb species in supernatant by sorption and desorption and its consequences on the clay structural/biogeochemical properties will be discussed.

  13. 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

  14. Respiratory hypersensitivity reactions to NSAIDs in Europe: the global allergy and asthma network (GA2 LEN) survey

    NARCIS (Netherlands)

    Makowska, J. S.; Burney, P.; Jarvis, D.; Keil, T.; Tomassen, P.; Bislimovska, J.; Brozek, G.; Bachert, C.; Baelum, J.; Bindslev-Jensen, C.; Bousquet, J.; Bousquet, P. J.; Kai-Håkon, C.; Dahlen, S. E.; Dahlen, B.; Fokkens, W. J.; Forsberg, B.; Gjomarkaj, M.; Howarth, P.; Salagean, E.; Janson, C.; Kasper, L.; Kraemer, U.; Louiro, C.; Lundback, B.; Minov, J.; Nizankowska-Mogilnicka, E.; Papadopoulos, N.; Sakellariou, A. G.; Todo-Bom, A.; Toskala, E.; Zejda, J. E.; Zuberbier, T.; Kowalski, M. L.

    2016-01-01

    Nonsteroidal anti-inflammatory drugs (NSAIDs) are among the most prevalent drugs inducing hypersensitivity reactions. The aim of this analysis was to estimate the prevalence of NSAID-induced respiratory symptoms in population across Europe and to assess its association with upper and lower

  15. Estimation of MHD boundary layer slip flow over a permeable stretching cylinder in the presence of chemical reaction through numerical and artificial neural network modeling

    Directory of Open Access Journals (Sweden)

    P. Bala Anki Reddy

    2016-09-01

    Full Text Available In this paper, the prediction of the magnetohydrodynamic boundary layer slip flow over a permeable stretched cylinder with chemical reaction is investigated by using some mathematical techniques, namely Runge–Kutta fourth order method along with shooting technique and artificial neural network (ANN. A numerical method is implemented to approximate the flow of heat and mass transfer characteristics as a function of some input parameters, explicitly the curvature parameter, magnetic parameter, permeability parameter, velocity slip, Grashof number, solutal Grashof number, Prandtl number, temperature exponent, Schmidt number, concentration exponent and chemical reaction parameter. The non-linear partial differential equations of the governing flow are converted into a system of highly non-linear ordinary differential equations by using the suitable similarity transformations, which are then solved numerically by a Runge–Kutta fourth order along with shooting technique and then ANN is applied to them. The Back Propagation Neural Network is applied for forecasting the desired outputs. The reported numerical values and the ANN values are in good agreement than those published works on various special cases. According to the findings of this study, the ANN approach is reliable, effective and easily applicable for simulating heat and mass transfer flow over a stretched cylinder.

  16. 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.

  17. 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

  18. The Amazon region: tropical deforestation, biogeochemical cycles and the climate

    NARCIS (Netherlands)

    Kabat, P.; Andreae, M.O.; Silva-Dias, M.A.; Veraart, J.A.; Brink, N.J.

    2003-01-01

    The biogeochemical cycling of carbon, water, energy, aerosols, and trace gases in the Amazon Basin, and the interactions between deforestation, rainfall and climate were all investigated in this programme as a part of an integrated cluster of inter-linked and complementary research projects. These

  19. 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

  20. Ecogenomics and potential biogeochemical impacts of globally abundant ocean viruses

    NARCIS (Netherlands)

    Roux, S.; Brum, J.R.; Dutilh, B.E.; Sunagawa, S.; Duhaime, M.B.; Loy, A.; Poulos, B.T.; Solonenko, N.; Lara, E.; Poulain, J.; Pesant, S.; Kandels-Lewis, S.; Dimier, C.; Picheral, M.; Searson, S.; Cruaud, C.; Alberti, A.; Duarte, C.M.; Gasol, J.M.; Vaque, D.; Bork, P.; Acinas, S.G.; Wincker, P.; Sullivan, M.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

  1. 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.

  2. Benthic-Pelagic Coupling in Biogeochemical and Climate Models: Existing Approaches, Recent developments and Roadblocks

    Science.gov (United States)

    Arndt, Sandra

    2016-04-01

    Marine sediments are key components in the Earth System. They host the largest carbon reservoir on Earth, provide the only long term sink for atmospheric CO2, recycle nutrients and represent the most important climate archive. Biogeochemical processes in marine sediments are thus essential for our understanding of the global biogeochemical cycles and climate. They are first and foremost, donor controlled and, thus, driven by the rain of particulate material from the euphotic zone and influenced by the overlying bottom water. Geochemical species may undergo several recycling loops (e.g. authigenic mineral precipitation/dissolution) before they are either buried or diffuse back to the water column. The tightly coupled and complex pelagic and benthic process interplay thus delays recycling flux, significantly modifies the depositional signal and controls the long-term removal of carbon from the ocean-atmosphere system. Despite the importance of this mutual interaction, coupled regional/global biogeochemical models and (paleo)climate models, which are designed to assess and quantify the transformations and fluxes of carbon and nutrients and evaluate their response to past and future perturbations of the climate system either completely neglect marine sediments or incorporate a highly simplified representation of benthic processes. On the other end of the spectrum, coupled, multi-component state-of-the-art early diagenetic models have been successfully developed and applied over the past decades to reproduce observations and quantify sediment-water exchange fluxes, but cannot easily be coupled to pelagic models. The primary constraint here is the high computation cost of simulating all of the essential redox and equilibrium reactions within marine sediments that control carbon burial and benthic recycling fluxes: a barrier that is easily exacerbated if a variety of benthic environments are to be spatially resolved. This presentation provides an integrative overview of

  3. Using neural networks with new morphological variables to recognize the number of jets in $e^{+} e^{-}$ reactions

    CERN Document Server

    Mjahed, M

    1999-01-01

    In this work, we aim to construct a new set of variables, to recognize the number of jets produced in the e/sup +/ e/sup -/ events. These so-called morphological variables usually used in image processing and recognition problems, are comparable to the classical sphericity, aplanarity etc.. The amelioration of the recognition efficiency is obtained thanks to the use of a back-propagation neural network. The survey first done on the generated Lund Monte Carlo events could be reinforced thereafter by taking into account the simulation of the ALEPH detector. The neural network performed on this later kind of events, successfully identifies the 4 classes of events (event with 2, 3, 4 jets or with an isotropic distribution (0 jets)). (33 refs).

  4. 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.

  5. 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.

  6. Ocean fronts drive marine fishery production and biogeochemical cycling.

    Science.gov (United States)

    Woodson, C Brock; Litvin, Steven Y

    2015-02-10

    Long-term changes in nutrient supply and primary production reportedly foreshadow substantial declines in global marine fishery production. These declines combined with current overfishing, habitat degradation, and pollution paint a grim picture for the future of marine fisheries and ecosystems. However, current models forecasting such declines do not account for the effects of ocean fronts as biogeochemical hotspots. Here we apply a fundamental technique from fluid dynamics to an ecosystem model to show how fronts increase total ecosystem biomass, explain fishery production, cause regime shifts, and contribute significantly to global biogeochemical budgets by channeling nutrients through alternate trophic pathways. We then illustrate how ocean fronts affect fishery abundance and yield, using long-term records of anchovy-sardine regimes and salmon abundances in the California Current. These results elucidate the fundamental importance of biophysical coupling as a driver of bottom-up vs. top-down regulation and high productivity in marine ecosystems.

  7. Estimating impacts of lichens and bryophytes on global biogeochemical cycles

    Science.gov (United States)

    Porada, Philipp; Weber, Bettina; Elbert, Wolfgang; Pöschl, Ulrich; Kleidon, Axel

    2014-02-01

    Lichens and bryophytes may significantly affect global biogeochemical cycles by fixation of nitrogen and biotic enhancement of surface weathering rates. Most of the studies suggesting these effects, however, are either conceptual or rely on upscaling of regional estimates to obtain global numbers. Here we use a different method, based on estimates of net carbon uptake, to quantify the impacts of lichens and bryophytes on biogeochemical cycles at the global scale. We focus on three processes, namely, nitrogen fixation, phosphorus uptake, and chemical weathering. Our estimates have the form of potential rates, which means that we quantify the amount of nitrogen and phosphorus needed by the organisms to build up biomass, also accounting for resorption and leaching of nutrients. Subsequently, we use potential phosphorus uptake on bare ground to estimate chemical weathering by the organisms, assuming that they release weathering agents to obtain phosphorus. The predicted requirement for nitrogen ranges from 3.5 to 34 Tgyr-1 and for phosphorus it ranges from 0.46 to 4.6 Tgyr-1. Estimates of chemical weathering are between 0.058 and 1.1 km3 yr-1 of rock. These values seem to have a realistic order of magnitude, and they support the notion that lichens and bryophytes have the potential to play an important role for biogeochemical cycles.

  8. Beyond public acceptance of energy infrastructure: How citizens make sense and form reactions by enacting networks of entities in infrastructure development

    International Nuclear Information System (INIS)

    Aaen, Sara Bjørn; Kerndrup, Søren; Lyhne, Ivar

    2016-01-01

    This article adds to the growing insight into public acceptance by presenting a novel approach to how citizens make sense of new energy infrastructure. We claim that to understand public acceptance, we need to go beyond the current thinking of citizens framed as passive respondents to proposed projects, and instead view infrastructure projects as enacted by citizens in their local settings. We propose a combination of sensemaking theory and actor–network theory that allows insight into how citizens enact entities from experiences and surroundings in order to create meaning and form a reaction to new infrastructure projects. Empirically, we analyze how four citizens make sense of an electricity cable project through a conversation process with a representative from the infrastructure developer. Interestingly, the formal participation process and the materiality of the cable play minor roles in citizens' sensemaking process. We conclude that insight into the way citizens are making sense of energy infrastructure processes can improve and help to overcome shortcomings in the current thinking about public acceptance and public participation. - Highlights: •Attention to citizens' sensemaking enables greater insight into the decision-making process. •A combination of sensemaking and actor-network theory (ANT) is relevant for studies of public acceptance. •Sensemaking explains why citizens facing similar situations act differently. •Complexity of citizens' sensemaking challenges the predictability of processes.

  9. Síntese de sistemas de reatores para a reação de Trambouze = Synthesis of reactor networks for Trambouze’s reaction

    Directory of Open Access Journals (Sweden)

    Admilson Lopes Vieira

    2009-01-01

    Full Text Available Atualmente, a síntese de sistemas de reatores é normalmente abordada por procedimentos heurísticos nos cursos de graduação em Engenharia Química e como um problema de otimização matemática nos cursos de pós-graduação. A técnica da região acessível se propõe a abordar o problema do ponto de vista geométrico, procurando identificar todas aspossíveis saídas, para dada alimentação e determinada cinética, mas não a ótima da rede de reatores que possibilite a maior conversão. O objetivo deste trabalho é apresentar essa técnica, aplicada à síntese de um sistema de reatores para uma reação de Trambouze para vários valores das constantes cinéticas. Para a implementação da técnica, utilizou-se o software Matlab. A técnica mostrou-se poderosa e de fácil execução, principalmente pelo uso do Matlab, que já possui embutida uma função que encontra regiões côncavas.Currently, the synthesis of reactor networks is usually approached by heuristic procedures in undergraduate chemical engineering courses and as a problem of mathematical optimization in graduate level courses. The attainable region approach addresses reactornetwork feasibility, for a given composition and a given system of reactions based on geometric properties, and allows one to identify feasibility, but not optimal reactor sequences for the production of a desired product. The objective of this work is to presentthe attainable region technique, applied to the synthesis of reactor networks for a chemistry reaction that follows the kinetics proposed by Trambouze’s reaction, for different kinetic constants. For the implementation of this technique, the software Matlab was used. Thetechniques proved to be powerful and of easy implementation, especially by using Matlab, which already features a built-in function to find concave regions.

  10. Spectral induced polarization as a tool to map subsurface biogeochemical hot spots: a first laboratory evaluation in the Fe-S system

    Science.gov (United States)

    Nordsiek, Sven; Gilfedder, Ben; Frei, Sven

    2017-04-01

    Zones of intense biogeochemical reactivity (hot spots) arise in the saturated subsurface at the interface between regions with oxidizing and reducing conditions. Hot spots are both sinks and sources of different chemical compounds, thus they are of particular importance for element cycling in the subsurface. However, the investigation of hot spot structures is difficult, because they are not directly identifiable from the surface and can only be investigated by invasive methods in the subsurface. Additionally, they often form in sensitive wetland ecosystems where only non-destructive measurements are applicable to avoid significant degradation of these sensitive environments. Under these circumstances, geophysical methods may provide useful tools to identify biogeochemically active regions. One of the most important biogeochemical reactions in wetlands is the reduction of sulphate and formation and accumulation of FexSy minerals (where x and y delineate mineral stoichiometry). These reactions only occur in specific hot spots where specific chemical and microbial conditions are met. Within a research project concerning biogeochemical transformations and turnover in wetlands, we investigate the applicability of the geoelectrical method of spectral induced polarization (SIP) to locate and monitor regions containing polarizing FexSy particles as indicator for biogeochemical hot spots. After developing and testing a sample holder and a set of non-polarizing electrodes for laboratory SIP measurements, we performed experiments on natural soil samples taken from the hyporheic zone of a local river channel. The collected material originates from a location known for biogeochemical activity. The sample contains a high percentage of dark grayish/black sediment interpreted as FexSy, and possibly pyrite (FeS2). The material was homogenized and split into four samples. The FexSy concentration was adjusted to three different levels by oxidation using H2O2. For all samples we

  11. Elemental and isotopic imaging to study biogeochemical functioning of intact soil micro-environments

    Science.gov (United States)

    Mueller, Carsten W.

    2017-04-01

    The complexity of soils extends from the ecosystem-scale to individual micro-aggregates, where nano-scale interactions between biota, organic matter (OM) and mineral particles are thought to control the long-term fate of soil carbon and nitrogen. It is known that such biogeochemical processes show disproportionally high reaction rates within nano- to micro-meter sized isolated zones ('hot spots') in comparison to surrounding areas. However, the majority of soil research is conducted on large bulk (> 1 g) samples, which are often significantly altered prior to analysis and analysed destructively. Thus it has previously been impossible to study elemental flows (e.g. C and N) between plants, microbes and soil in complex environments at the necessary spatial resolution within an intact soil system. By using nano-scale secondary ion mass spectrometry (NanoSIMS) in concert with other imaging techniques (e.g. scanning electron microscopy (SEM) and micro computed tomography (µCT)), classic analyses (isotopic and elemental analysis) and biochemical methods (e.g. GC-MS) it is possible to exhibit a more complete picture of soil processes at the micro-scale. I will present exemplarily results about the fate and distribution of organic C and N in complex micro-scale soil structures for a range of intact soil systems. Elemental imaging was used to study initial soil formation as an increase in the structural connectivity of micro-aggregates. Element distribution will be presented as a key to detect functional spatial patterns and biogeochemical hot spots in macro-aggregate functioning and development. In addition isotopic imaging will be demonstrated as a key to trace the fate of plant derived OM in the intact rhizosphere from the root to microbiota and mineral soil particles. Especially the use of stable isotope enrichment (e.g. 13CO2, 15NH4+) in conjunction with NanoSIMS allows to directly trace the fate of OM or nutrients in soils at the relevant scale (e.g. assimilate C

  12. Abrupt shifts in ecosystem function and intensification of global biogeochemical cycle driven by hydroclimatic extremes

    Science.gov (United States)

    Ma, Xuanlong; Huete, Alfredo; Ponce-Campos, Guillermo; Zhang, Yongguang; Xie, Zunyi; Giovannini, Leandro; Cleverly, James; Eamus, Derek

    2016-04-01

    measurements of carbon and water fluxes from eddy-covariance towers and field sampling of aboveground net primary productivity from long-term ecological networks to verify the patterns observed by top-down approaches. Our results demonstrate the intensification of hydroclimatic extremes due to global warming is exerting important impacts on ecosystem function, which further have significant implications on global biogeochemical cycles as well as local ecosystem processes.

  13. Small pores in soils: Is the physico-chemical environment accurately reflected in biogeochemical models ?

    Science.gov (United States)

    Weber, Tobias K. D.; Riedel, Thomas

    2015-04-01

    Free water is a prerequesite to chemical reactions and biological activity in earth's upper crust essential to life. The void volume between the solid compounds provides space for water, air, and organisms that thrive on the consumption of minerals and organic matter thereby regulating soil carbon turnover. However, not all water in the pore space in soils and sediments is in its liquid state. This is a result of the adhesive forces which reduce the water activity in small pores and charged mineral surfaces. This water has a lower tendency to react chemically in solution as this additional binding energy lowers its activity. In this work, we estimated the amount of soil pore water that is thermodynamically different from a simple aqueous solution. The quantity of soil pore water with properties different to liquid water was found to systematically increase with increasing clay content. The significance of this is that the grain size and surface area apparently affects the thermodynamic state of water. This implies that current methods to determine the amount of water content, traditionally determined from bulk density or gravimetric water content after drying at 105°C overestimates the amount of free water in a soil especially at higher clay content. Our findings have consequences for biogeochemical processes in soils, e.g. nutrients may be contained in water which is not free which could enhance preservation. From water activity measurements on a set of various soils with 0 to 100 wt-% clay, we can show that 5 to 130 mg H2O per g of soil can generally be considered as unsuitable for microbial respiration. These results may therefore provide a unifying explanation for the grain size dependency of organic matter preservation in sedimentary environments and call for a revised view on the biogeochemical environment in soils and sediments. This could allow a different type of process oriented modelling.

  14. Biogeochemical Hotspots: Role of Small Wetlands in Nutrient Processing at the Watershed Scale

    Science.gov (United States)

    Cheng, F. Y.; Basu, N. B.

    2016-12-01

    Increased loading of nutrients (nitrogen N and phosphorus P) from agricultural and urban intensification in the Anthropocene has led to severe degradation of inland and coastal waters. Amongst aquatic ecosystems, wetlands receive and retain significant quantities of nutrients and thus are important regulators of nutrient transport in watersheds. While the factors controlling N and P retention in wetlands is relatively well known, there is a lack of quantitative understanding on the relative contributions of the different factors on nutrient retention. There is also a deficiency in knowledge of how these processes behave across system size and type. In our study, we synthesized nutrient retention data from wetlands, lakes, and reservoirs to gain insight on the relationship between hydrologic and biogeochemical controls on nutrient retention. Our results indicated that the first-order reaction rate constant, k [T-1], is inversely proportional to the hydraulic residence time, τ, across six orders of magnitude in residence time for total nitrogen, total phosphorus, nitrate and phosphate. We hypothesized that the consistency of the relationship across constituent and system types points to the strong hydrologic control on biogeochemical processing. The hypothesis was tested using a two-compartment mechanistic model that links the nutrient removal processes (denitrification for N and sedimentation for P) with the system size. Finally, the k-τ relationships were upscaled with a regional size-frequency distribution to demonstrate the disproportionately large role of small wetlands in watershed-scale nutrient processing. Our results highlight the importance of hydrological controls as the dominant modifiers of nutrient removal mechanisms and the need for a stronger focus on small lentic ecosystems like wetlands as major nutrient sinks in the landscape.

  15. 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

  16. Tracking permafrost soil degradation through sulphur biogeochemical tracers

    Science.gov (United States)

    Canario, João; Santos, Margarida C.; Vieira, Gonçalo; Vincent, Warwick F.

    2017-04-01

    Rising temperatures are contributing to the rapid degradation of Arctic permafrost soils. Several studies have been using some biogeochemical tracers as indicators of the organic matter degradation although fewer attention has been given to sulphur. In fact, the chemistry of this element is of environmental importance because it plays a key role in the degradation of natural organic matter and influences the partitioning, speciation and fate of other trace elements. To better understand the role of sulphur in biogeochemical processes in permafrost soils several campaigns were undertaken in the Canadian subarctic region of Kuujjuarapik-Whapmagoostui and Umiujaq (QC) as a part of the Canadian ADAPT and the Portuguese PERMACHEM projects. In four sites along those regions soil samples were collected and pore water were extracted. Dissolved sulphur compounds (sulphide and sulphate) were determined in water samples while in soils particulate sulphides, pyrite and elemental sulphur were quantified by voltammetry. Organic sulphur compounds were identified using 33SssNMR and X-ray diffraction both in powder and single crystal analysis were used to identify crystalline sulphides. Finally, subsamples of soils and water samples were analysed for total particulate and dissolved organic carbon. The results showed that sulphur composition depends largely on the origin of permafrost soils. In soils originated from organic-rich palsas, the proportion of organic sulphur (% of the total) is higher than 50%, while in mineral lithalsa soils the opposite was found. In both cases the origin of sulphur was mainly from plant organic matter degradation. The combined structural and chemical analysis allowed the identified different stages of soil degradation by determined the ratio between inorganic and organic sulphur species and by following the different NMR and XRD spectra. These preliminary results pointed to the importance of the sulphur biogeochemistry in permafrost soils and provide

  17. 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.

  18. Hybrid numerical methods for multiscale simulations of subsurface biogeochemical processes

    International Nuclear Information System (INIS)

    Scheibe, T D; Tartakovsky, A M; Tartakovsky, D M; Redden, G D; Meakin, P

    2007-01-01

    Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction in media exhibiting complex heterogeneity. In particular, problems involving biological mediation of reactions fall into this class of problems. Recent experimental research has revealed important details about the physical, chemical, and biological mechanisms involved in these processes at a variety of scales ranging from molecular to laboratory scales. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale. Important examples include 1. molecular simulations (e.g., molecular dynamics); 2. simulation of microbial processes at the cell level (e.g., cellular automata or particle individual-based models); 3. pore-scale simulations (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics); and 4. macroscopic continuum-scale simulations (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology at different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each

  19. Biogeochemical C and N cycles in urban soils.

    Science.gov (United States)

    Lorenz, Klaus; Lal, Rattan

    2009-01-01

    The percentage of urban population is projected to increase drastically. In 2030, 50.7 to 86.7% of the total population in Africa and Northern America may live in urban areas, respectively. The effects of the attendant increases in urban land uses on biogeochemical C and N cycles are, however, largely unknown. Biogeochemical cycles in urban ecosystems are altered directly and indirectly by human activities. Direct effects include changes in the biological, chemical and physical soil properties and processes in urban soils. Indirect effects of urban environments on biogeochemical cycles may be attributed to the introductions of exotic plant and animal species and atmospheric deposition of pollutants. Urbanization may also affect the regional and global atmospheric climate by the urban heat island and pollution island effect. On the other hand, urban soils have the potential to store large amounts of soil organic carbon (SOC) and, thus, contribute to mitigating increases in atmospheric CO(2) concentrations. However, the amount of SOC stored in urban soils is highly variable in space and time, and depends among others on soil parent material and land use. The SOC pool in 0.3-m depth may range between 16 and 232 Mg ha(-1), and between 15 and 285 Mg ha(-1) in 1-m depth. Thus, depending on the soil replaced or disturbed, urban soils may have higher or lower SOC pools, but very little is known. This review provides an overview of the biogeochemical cycling of C and N in urban soils, with a focus on the effects of urban land use and management on soil organic matter (SOM). In view of the increase in atmospheric CO(2) and reactive N concentrations as a result of urbanization, urban land use planning must also include strategies to sequester C in soil, and also enhance the N sink in urban soils and vegetation. This will strengthen soil ecological functions such as retention of nutrients, hazardous compounds and water, and also improve urban ecosystem services by promoting

  20. 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

  1. A biogeochemical paradigm for reconstruction of past shelf sea regimes

    Science.gov (United States)

    Jago, C. F.; Jones, S. E.

    2003-04-01

    A new paradigm is proposed for reconstruction of past continental shelf regimes that were driven by tides. It is argued that the combined impact of dynamics, nutrients, and suspended matter produces strong spatial gradients in biogeochemical fluxes to the seabed. These gradients produce diagnostic signatures in seabed sediments so that mixed, frontal, and stratified regions of past shelf regimes can be reconstructed using appropriate microbiological and isotopic proxies in the sediments. Much of the algal production in summer takes place in the thermocline and at tidal mixing fronts. The themocline stimulates plankton growth due to availability of light and nutrients and optimal conditions occur at fronts due to enhanced lateral mixing. Organic matter generated by algae is incorporated in suspended particulate matter (SPM) with most of the mass in large aggregates which settle to the seabed. Aggregation is facilitated by carbohydrates produced by the algae. Aggregates deposit on the seabed as benthic fluff. The potential for pelagic remineralisation of SPM is reduced in frontal regions due to rapid settling and limited resuspension. Combination of enhanced supply and rapid export means that benthic fluff deposition per unit area of seabed is greatest in frontal regions. Subsequent resuspension combined with cross-frontal mixing in summer and storms in winter should disperse fluff away from fronts. Net deposition of this material is most likely on the stratified side of the frontal regions. The end result is that there are differences in benthic fluff deposition in mixed, frontal and stratified regions. These differences impact on seabed exchanges. Fluff controls benthic oxygen demand (BOD) and determines whether biogeochemical exchanges are oxic or anoxic. Diagnostic indicators of water column and seabed regimes are preserved in the sediment record. For example, gradients in BOD and temperature are reflected in benthic foraminifera assemblages and stable isotope

  2. Assessment of nitric oxide (NO) redox reactions contribution to nitrous oxide (N2 O) formation during nitrification using a multispecies metabolic network model.

    Science.gov (United States)

    Perez-Garcia, Octavio; Chandran, Kartik; Villas-Boas, Silas G; Singhal, Naresh

    2016-05-01

    Over the coming decades nitrous oxide (N2O) is expected to become a dominant greenhouse gas and atmospheric ozone depleting substance. In wastewater treatment systems, N2O is majorly produced by nitrifying microbes through biochemical reduction of nitrite (NO2(-)) and nitric oxide (NO). However it is unknown if the amount of N2O formed is affected by alternative NO redox reactions catalyzed by oxidative nitrite oxidoreductase (NirK), cytochromes (i.e., P460 [CytP460] and 554 [Cyt554 ]) and flavohemoglobins (Hmp) in ammonia- and nitrite-oxidizing bacteria (AOB and NOB, respectively). In this study, a mathematical model is developed to assess how N2O formation is affected by such alternative nitrogen redox transformations. The developed multispecies metabolic network model captures the nitrogen respiratory pathways inferred from genomes of eight AOB and NOB species. The performance of model variants, obtained as different combinations of active NO redox reactions, was assessed against nine experimental datasets for nitrifying cultures producing N2O at different concentration of electron donor and acceptor. Model predicted metabolic fluxes show that only variants that included NO oxidation to NO2(-) by CytP460 and Hmp in AOB gave statistically similar estimates to observed production rates of N2O, NO, NO2(-) and nitrate (NO3(-)), together with fractions of AOB and NOB species in biomass. Simulations showed that NO oxidation to NO2(-) decreased N2O formation by 60% without changing culture's NO2(-) production rate. Model variants including NO reduction to N2O by Cyt554 and cNor in NOB did not improve the accuracy of experimental datasets estimates, suggesting null N2O production by NOB during nitrification. Finally, the analysis shows that in nitrifying cultures transitioning from dissolved oxygen levels above 3.8 ± 0.38 to <1.5 ± 0.8 mg/L, NOB cells can oxidize the NO produced by AOB through reactions catalyzed by oxidative NirK. © 2015 Wiley Periodicals, Inc.

  3. Benthic contributions to Adriatic and Mediterranean biogeochemical cycles

    Science.gov (United States)

    Capet, Arthur; Lazzari, Paolo; Spagnoli, Federico; Bolzon, Giorgio; Solidoro, Cosimo

    2017-04-01

    The 3D biogeochemical BFM-OGSTM implementation currently exploited operationally in the Copernicus Marine Environment Monitoring Services Mediterranean Sea Monitoring and Forecasting Centre (CMEMS-Med-MFC; Lazzari et al., 2010) has been complemented with a benthic component. The approach followed that of (Capet et al 2016) and involved a vertically integrated benthic module accounting for the effect of environmental bottom conditions on diagenetic rates (aerobic mineralization, denitrification, nitrification) through transfer functions as well as the effect of waves and bottom currents on sediment deposition and resuspension. A balanced climatological year is simulated for various values of the resuspension parameters, using specifically calibrated transfer functions for the Adriatic Sea and generic formulations for the rest of the Mediterranean basin. The results serves the mapping of distinct provinces of the Adriatic Sea based on the benthic contributions biogeochemical budgets and the seasonal variability of benthic-pelagic fluxes. The differences with the non-benthic reference simulation are highlighted in details regarding the Adriatic, and more generally for the entire Mediterranean Sea. Lazzari, P., Teruzzi, A., Salon, S., Campagna, S., Calonaci, C., Colella, S., Tonani, M., Crise, A. (2010). Pre-operational short-term forecasts for Mediterranean Sea biogeochemistry. Ocean Science, 6(1), 25-39. Capet, A., Meysman, F. J., Akoumianaki, I., Soetaert, K., & Grégoire, M. (2016). Integrating sediment biogeochemistry into 3D oceanic models: A study of benthic-pelagic coupling in the Black Sea. Ocean Modelling, 101, 83-100.

  4. Microbial Metagenomics Reveals Climate-Relevant Subsurface Biogeochemical Processes.

    Science.gov (United States)

    Long, Philip E; Williams, Kenneth H; Hubbard, Susan S; Banfield, Jillian F

    2016-08-01

    Microorganisms play key roles in terrestrial system processes, including the turnover of natural organic carbon, such as leaf litter and woody debris that accumulate in soils and subsurface sediments. What has emerged from a series of recent DNA sequencing-based studies is recognition of the enormous variety of little known and previously unknown microorganisms that mediate recycling of these vast stores of buried carbon in subsoil compartments of the terrestrial system. More importantly, the genome resolution achieved in these studies has enabled association of specific members of these microbial communities with carbon compound transformations and other linked biogeochemical processes-such as the nitrogen cycle-that can impact the quality of groundwater, surface water, and atmospheric trace gas concentrations. The emerging view also emphasizes the importance of organism interactions through exchange of metabolic byproducts (e.g., within the carbon, nitrogen, and sulfur cycles) and via symbioses since many novel organisms exhibit restricted metabolic capabilities and an associated extremely small cell size. New, genome-resolved information reshapes our view of subsurface microbial communities and provides critical new inputs for advanced reactive transport models. These inputs are needed for accurate prediction of feedbacks in watershed biogeochemical functioning and their influence on the climate via the fluxes of greenhouse gases, CO2, CH4, and N2O. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Converting copepod vital rates into units appropriate for biogeochemical models

    Science.gov (United States)

    Frangoulis, C.; Carlotti, F.; Eisenhauer, L.; Zervoudaki, S.

    2010-01-01

    The conversion of units is one of the difficulties of model parameterisation. Conversion errors may result not only from incorrect choices of conversion factors, but also from incorrect choices of the value itself. In biogeochemical models, mesozooplankton, is the highest trophic level of the food web, and it is very often reduced to a single variable generally considered as a representation of the copepod community, the dominant taxa in mesozooplankton. If this simplifies the information to be obtained for the stock, a correct parameterisation of the processes related to the copepod community is already a tricky task due to the wide range of copepod species, sizes, stages and behaviour. The goal of this paper is to improve the communication between experimentalists and modellers by giving indications for the conversion of copepod vital rates from experimental to biogeochemical model units. This includes the choice of values, conversion factors, terminology distinction and the scale transfer. To begin with, we briefly address the common problem of the conversion of a rate per individual to a rate per mass. Then, we focus on unit conversion problems for each specific rate and give recommendations. Finally, we discuss the problem of scale transfer between the level of organisation at which the rate value is measured at characteristic time and space-scales versus the level of representation of the corresponding process in the model, with its different characteristic time and space-scales .

  6. The evolution of diatoms and their biogeochemical functions.

    Science.gov (United States)

    Benoiston, Anne-Sophie; Ibarbalz, Federico M; Bittner, Lucie; Guidi, Lionel; Jahn, Oliver; Dutkiewicz, Stephanie; Bowler, Chris

    2017-09-05

    In contemporary oceans diatoms are an important group of eukaryotic phytoplankton that typically dominate in upwelling regions and at high latitudes. They also make significant contributions to sporadic blooms that often occur in springtime. Recent surveys have revealed global information about their abundance and diversity, as well as their contributions to biogeochemical cycles, both as primary producers of organic material and as conduits facilitating the export of carbon and silicon to the ocean interior. Sequencing of diatom genomes is revealing the evolutionary underpinnings of their ecological success by examination of their gene repertoires and the mechanisms they use to adapt to environmental changes. The rise of the diatoms over the last hundred million years is similarly being explored through analysis of microfossils and biomarkers that can be traced through geological time, as well as their contributions to seafloor sediments and fossil fuel reserves. The current review aims to synthesize current information about the evolution and biogeochemical functions of diatoms as they rose to prominence in the global ocean.This article is part of the themed issue 'The peculiar carbon metabolism in diatoms'. © 2017 The Author(s).

  7. 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.

  8. Influence of uranyl speciation and iron oxides on uranium biogeochemical redox reactions

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, B.D.; Amos, R.T.; Nico, P.S.; Fendorf, S.

    2010-03-15

    Uranium is a pollutant of concern to both human and ecosystem health. Uranium's redox state often dictates its partitioning between the aqueous- and solid-phases, and thus controls its dissolved concentration and, coupled with groundwater flow, its migration within the environment. In anaerobic environments, the more oxidized and mobile form of uranium (UO{sub 2}{sup 2+} and associated species) may be reduced, directly or indirectly, by microorganisms to U(IV) with subsequent precipitation of UO{sub 2}. However, various factors within soils and sediments may limit biological reduction of U(VI), inclusive of alterations in U(VI) speciation and competitive electron acceptors. Here we elucidate the impact of U(VI) speciation on the extent and rate of reduction with specific emphasis on speciation changes induced by dissolved Ca, and we examine the impact of Fe(III) (hydr)oxides (ferrihydrite, goethite and hematite) varying in free energies of formation on U reduction. The amount of uranium removed from solution during 100 h of incubation with S. putrefaciens was 77% with no Ca or ferrihydrite present but only 24% (with ferrihydrite) and 14% (no ferrihydrite) were removed for systems with 0.8 mM Ca. Imparting an important criterion on uranium reduction, goethite and hematite decrease the dissolved concentration of calcium through adsorption and thus tend to diminish the effect of calcium on uranium reduction. Dissimilatory reduction of Fe(III) and U(VI) can proceed through different enzyme pathways, even within a single organism, thus providing a potential second means by which Fe(III) bearing minerals may impact U(VI) reduction. We quantify rate coefficients for simultaneous dissimilatory reduction of Fe(III) and U(VI) in systems varying in Ca concentration (0 to 0.8 mM), and using a mathematical construct implemented with the reactive transport code MIN3P, we reveal the predominant influence of uranyl speciation, specifically the formation of uranyl-calcium-carbonato complexes, and ferrihydrite on the rate and extent of uranium reduction in complex geochemical systems.

  9. 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

  10. 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

  11. 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

  12. Linking soil and sediment properties for research on biogeochemical cycles

    Science.gov (United States)

    Kuhn, Nikolaus J.

    2013-04-01

    Conventional perspectives on soil erosion include the on-site damage to soil and reductions in crop yield, as well as the resulting off-site effects on water quality, runoff and sediment loads in rivers. Our evolving understanding of the Earth System has added a new dimension to the role of soil erosion within the global geochemical cycles. First, the relevance of soil as a nutrient and Carbon (C) pool was recognized. Initially, the role of soils in the global C cycle was largely considered to be limited to a vertical exchange of greenhouse house gases (GHG) between vegetation, soil and atmosphere and thus mostly studied by soil scientists, plant ecologists and climatologists. Even Critical Zone research focused mostly on weathering and regolith properties and ignored lateral fluxes of dissolved or particulate organic matter. Since the late 1990s, a wider role of soils in biogeochemical cycles has emerged. Recent estimates place the lateral movement of C between soil and sediment pools in terrestrial ecosystems (including rivers and lakes) at approximately 0.6 to 1.5 Gt per year. Some of the eroded C is replaced by photosynthesis from the atmosphere, but at a cost of additional emissions, for example due to fertilizer production. The long-term fate of the eroded and deposited soil organic matter is subject to an open debate and suffers from a lack of reliable spatial information on lateral C fluxes and its subsequent fate in terrestrial ecosystems. The connection between soil C pool, GHG emissions and erosion illustrates the relevance of surface processes for the C fluxes between Earth's spheres. Accordingly, soil is now considered as mobile system to make accurate predictions about the consequences of global change for terrestrial biogeochemical cycles and climate feedbacks. This expanded perspective on soils as dynamic pool of weathering regolith, sediment, nutrients and C at the interface between the geospheres requires the analysis of relevant soil properties

  13. 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...

  14. Monitoring strategies and scale appropriate hydrologic and biogeochemical modelling for natural resource management

    DEFF Research Database (Denmark)

    Bende-Michl, Ulrike; Volk, Martin; Harmel, Daren

    2011-01-01

    -appropriate hydrologic and biogeochemical modelling for natural resource management’ session at the 2008 International Environmental Modelling and Simulation Society conference, Barcelona, Spain. The outcomes of the session and recent international studies exemplify the need for a stronger collaboration...... techniques, and 3) representation of hydrologic and biogeochemical phenomena in model development and practical application for natural resource management....

  15. Modelling biogeochemical-stratigraphic dynamics of clinoform successions over geological timescales

    DEFF Research Database (Denmark)

    Legarth, Jens Jakob Fosselius; Bjerrum, Christian J.

    are investigated with our novel dynamic biogeochemical-stratigraphic model which explicitly calculates sediment and biogeochemical tracer erosion and deposition over multi-kilo-years. In the model organic and uranium enrichment in the distal clinoform develops as a transgressive nature. As a result part...

  16. Hydrological and biogeochemical controls on watershed dissolved organic matter transport: pulse-shunt concept.

    Science.gov (United States)

    Raymond, Peter A; Saiers, James E; Sobczak, William V

    2016-01-01

    Hydrological precipitation and snowmelt events trigger large "pulse" releases of terrestrial dissolved organic matter (DOM) into drainage networks due to an increase in DOM concentration with discharge. Thus, low-frequency large events, which are predicted to increase with climate change, are responsible for a significant percentage of annual terrestrial DOM input to drainage networks. These same events are accompanied by marked and rapid increases in headwater stream velocity; thus they also "shunt" a large proportion of the pulsed DOM to downstream, higher-order rivers and aquatic ecosystems geographically removed from the DOM source of origin. Here we merge these ideas into the "pulse-shunt concept" (PSC) to explain and quantify how infrequent, yet major hydrologic events may drive the timing, flux, geographical dispersion, and regional metabolism of terrestrial DOM. The PSC also helps reconcile long-standing discrepancies in C cycling theory and provides a robust framework for better quantifying its highly dynamic role in the global C cycle. The PSC adds a critical temporal dimension to linear organic matter removal dynamics postulated by the river continuum concept. It also can be represented mathematically through a model that is based on stream scaling approaches suitable for quantifying the important role of streams and rivers in the global C cycle. Initial hypotheses generated by the PSC include: (1) Infrequent large storms and snowmelt events account for a large and underappreciated percentage of the terrestrial DOM flux to drainage networks at annual and decadal time scales and therefore event statistics are equally important to total discharge when determining terrestrial fluxes. (2) Episodic hydrologic events result in DOM bypassing headwater streams and being metabolized in large rivers and exported to coastal systems. We propose that the PSC provides a framework for watershed biogeochemical modeling and predictions and discuss implications to

  17. Generalized semi-analytical solutions to multispecies transport equation coupled with sequential first-order reaction network in arbitrary heterogenious medium using GITT

    Science.gov (United States)

    Suk, Heejun

    2017-04-01

    This paper presents a semi-analytical procedure for solving coupled the multispecies reactive solute transport equations, with a sequential first-order reaction network in arbitrary heterogeneous media using General Integral Transformation Tecgnique(GITT).This proposed approach was developed to describe behavior of reactive multicpecise transport on spatially or temporally varying flow velocities and dispersion coefficients with distinct retardation factors, which might be function of space and time. This proposed approach deals with general initial conditions, and arbitrary temporal variable inlet concentration as well as arbitrary heterogenous media. The proposed approach sequentially calculates the concentration distributions of each species by employing only the generalized integral transform technique (GITT). Because the proposed solutions for each species' concentration distributions have separable forms in space and time, the solution for subsequent species (daughter species) can be obtained using only the GITT without the decomposition by change-of-variables method imposing the limitation of identical retarda- tion values for all the reactive species by directly substituting solutions for the preceding species (parent species) into the transport equation of subsequent species (daughter species). The proposed solutions were compared with previously published analytical solutions or numerical solutions of the numerical code of the Two-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (2DFATMIC) in all verification examples. In these examples, the proposed solutions were well matched with previous analytical solutions and the numerical solutions obtained by 2DFATMIC model. A hypothetical single-well push-pull test example and a scale-dependent dispersion example were designed to demonstrate the practical application of the proposed solution to a real field problem.

  18. Generalized semi-analytical solutions to multispecies transport equation coupled with sequential first-order reaction network with spatially or temporally variable transport and decay coefficients

    Science.gov (United States)

    Suk, Heejun

    2016-08-01

    This paper presents a semi-analytical procedure for solving coupled the multispecies reactive solute transport equations, with a sequential first-order reaction network on spatially or temporally varying flow velocities and dispersion coefficients involving distinct retardation factors. This proposed approach was developed to overcome the limitation reported by Suk (2013) regarding the identical retardation values for all reactive species, while maintaining the extensive capability of the previous Suk method involving spatially variable or temporally variable coefficients of transport, general initial conditions, and arbitrary temporal variable inlet concentration. The proposed approach sequentially calculates the concentration distributions of each species by employing only the generalized integral transform technique (GITT). Because the proposed solutions for each species' concentration distributions have separable forms in space and time, the solution for subsequent species (daughter species) can be obtained using only the GITT without the decomposition by change-of-variables method imposing the limitation of identical retardation values for all the reactive species by directly substituting solutions for the preceding species (parent species) into the transport equation of subsequent species (daughter species). The proposed solutions were compared with previously published analytical solutions or numerical solutions of the numerical code of the Two-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (2DFATMIC) in three verification examples. In these examples, the proposed solutions were well matched with previous analytical solutions and the numerical solutions obtained by 2DFATMIC model. A hypothetical single-well push-pull test example and a scale-dependent dispersion example were designed to demonstrate the practical application of the proposed solution to a real field problem.

  19. A GIS approach to conducting biogeochemical research in wetlands

    Science.gov (United States)

    Brannon, David P.; Irish, Gary J.

    1985-01-01

    A project was initiated to develop an environmental data base to address spatial aspects of both biogeochemical cycling and resource management in wetlands. Specific goals are to make regional methane flux estimates and site specific water level predictions based on man controlled water releases within a wetland study area. The project will contribute to the understanding of the Earth's biosphere through its examination of the spatial variability of methane emissions. Although wetlands are thought to be one of the primary sources for release of methane to the atmosphere, little is known about the spatial variability of methane flux. Only through a spatial analysis of methane flux rates and the environmental factors which influence such rates can reliable regional and global methane emissions be calculated. Data will be correlated and studied from Landsat 4 instruments, from a ground survey of water level recorders, precipitation recorders, evaporation pans, and supplemental gauges, and from flood gate water release; and regional methane flux estimates will be made.

  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. 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.

  2. Biogeochemical controls on mercury methylation in the Allequash Creek wetland.

    Science.gov (United States)

    Creswell, Joel E; Shafer, Martin M; Babiarz, Christopher L; Tan, Sue-Zanne; Musinsky, Abbey L; Schott, Trevor H; Roden, Eric E; Armstrong, David E

    2017-06-01

    We measured mercury methylation potentials and a suite of related biogeochemical parameters in sediment cores and porewater from two geochemically distinct sites in the Allequash Creek wetland, northern Wisconsin, USA. We found a high degree of spatial variability in the methylation rate potentials but no significant differences between the two sites. We identified the primary geochemical factors controlling net methylmercury production at this site to be acid-volatile sulfide, dissolved organic carbon, total dissolved iron, and porewater iron(II). Season and demethylation rates also appear to regulate net methylmercury production. Our equilibrium speciation modeling demonstrated that sulfide likely regulated methylation rates by controlling the speciation of inorganic mercury and therefore its bioavailability to methylating bacteria. We found that no individual geochemical parameter could explain a significant amount of the observed variability in mercury methylation rates, but we found significant multivariate relationships, supporting the widely held understanding that net methylmercury production is balance of several simultaneously occurring processes.

  3. 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.

  4. NASA Ocean Biogeochemical Model assimilating satellite chlorophyll data global daily VR2017 (NOBM_DAY) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — This is the assimilated daily data from NASA Ocean Biogeochemical Model (NOBM). The NOBM is a comprehensive, interactive ocean biogeochemical model coupled with a...

  5. NASA Ocean Biogeochemical Model assimilating satellite chlorophyll data global monthly VR2017 (NOBM_MON) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — This is the assimilated monthly data from NASA Ocean Biogeochemical Model (NOBM). The NOBM is a comprehensive, interactive ocean biogeochemical model coupled with a...

  6. Changes of biogeochemical activities before and after significant mud displacement at the Håkon Mosby Mud Volcano (HMMV)

    Science.gov (United States)

    Felden, J.; Wenzhöfer, F.; Yoerger, D.; Camilli, R.; German, C.; Olu, K.; Feseker, T.; de Beer, D.; Boetius, A.

    2012-04-01

    The Håkon Mosby Mud Volcano (72°N, 14° 43' E, 1250 m water depth) was studied for a period of a year by the Long-term Observatory On Mud-volcano Eruptions (LOOME) in 2009-2010, to investigate temporal variations of mud volcanism and consequences for biogeochemical processes. The HMMV is a highly active methane cold seep ecosystem characterized by high rates of methane efflux. It hosts different chemosynthetic communities such as thiotrophic bacterial mats and siboglinid tubeworm assemblages. This study focuses on changes in community composition and biogeochemical activity such as methane emission, total benthic oxygen uptake, microbial methane and sulfate consumption before and after a major mud displacement recorded by LOOME. The sensor-enabled long-term observations of the HMMV habitats were combined with short-term analyses before and after the displacement events by ROVs QUEST (MARUM) and GENESIS (University of Gent), the AUV Sentry (WHOI) equipped with a multibeam and subbottom profiler, CTD and photographic unit as well as with a mass spectrometer. We found shifts in the distribution patterns of chemosynthetic communities and also substantial changes in their activity, consistent with changes in temperature gradients. This study was sponsored by the EU-Projects HERMIONE "Hotspot Ecosystem Research and Man's Impact on European Seas", and ESONET "European Seas Observatory Network" (Demonstration Mission LOOME "Long term observations on mud volcano eruptions").

  7. 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.

  8. Seasonal Variation in Floodplain Biogeochemical Processing in a Restored Headwater Stream.

    Science.gov (United States)

    Jones, C Nathan; Scott, Durelle T; Guth, Christopher; Hester, Erich T; Hession, W Cully

    2015-11-17

    Stream and river restoration activities have recently begun to emphasize the enhancement of biogeochemical processing within river networks through the restoration of river-floodplain connectivity. It is generally accepted that this practice removes pollutants such as nitrogen and phosphorus because the increased contact time of nutrient-rich floodwaters with reactive floodplain sediments. Our study examines this assumption in the floodplain of a recently restored, low-order stream through five seasonal experiments. During each experiment, a floodplain slough was artificially inundated for 3 h. Both the net flux of dissolved nutrients and nitrogen uptake rate were measured during each experiment. The slough was typically a source of dissolved phosphorus and dissolved organic matter, a sink of NO3(-), and variable source/sink of ammonium. NO3(-) uptake rates were relatively high when compared to riverine uptake, especially during the spring and summer experiments. However, when scaled up to the entire 1 km restoration reach with a simple inundation model, less than 0.5-1.5% of the annual NO3(-) load would be removed because of the short duration of river-floodplain connectivity. These results suggest that restoring river-floodplain connectivity is not necessarily an appropriate best management practice for nutrient removal in low-order streams with legacy soil nutrients from past agricultural landuse.

  9. 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

  10. Reaction Automata

    OpenAIRE

    Okubo, Fumiya; Kobayashi, Satoshi; Yokomori, Takashi

    2011-01-01

    Reaction systems are a formal model that has been introduced to investigate the interactive behaviors of biochemical reactions. Based on the formal framework of reaction systems, we propose new computing models called reaction automata that feature (string) language acceptors with multiset manipulation as a computing mechanism, and show that reaction automata are computationally Turing universal. Further, some subclasses of reaction automata with space complexity are investigated and their la...

  11. Physical Controls on Biogeochemical Processes in Intertidal Zones of Beach Aquifers

    Science.gov (United States)

    Heiss, James W.; Post, Vincent E. A.; Laattoe, Tariq; Russoniello, Christopher J.; Michael, Holly A.

    2017-11-01

    Marine ecosystems are sensitive to inputs of chemicals from submarine groundwater discharge. Tidally influenced saltwater-freshwater mixing zones in beach aquifers can host biogeochemical transformations that modify chemical loads prior to discharge. A numerical variable-density groundwater flow and reactive transport model was used to evaluate the physical controls on reactivity for mixing-dependent and mixing-independent reactions in beach aquifers, represented as denitrification and sulfate reduction, respectively. A sensitivity analysis was performed across typical values of tidal amplitude, hydraulic conductivity, terrestrial freshwater flux, beach slope, dispersivity, and DOC reactivity. For the model setup and conditions tested, the simulations demonstrate that denitrification can remove up to 100% of terrestrially derived nitrate, and sulfate reduction can transform up to 8% of seawater-derived sulfate prior to discharge. Tidally driven mixing between saltwater and freshwater promotes denitrification along the boundary of the intertidal saltwater circulation cell in pore water between 1 and 10 ppt. The denitrification zone occupies on average 49% of the mixing zone. Denitrification rates are highest on the landward side of the circulation cell and decrease along circulating flow paths. Reactivity for mixing-dependent reactions increases with the size of the mixing zone and solute supply, while mixing-independent reactivity is controlled primarily by solute supply. The results provide insights into the types of beaches most efficient in altering fluxes of chemicals prior to discharge and could be built upon to help engineer beaches to enhance reactivity. The findings have implications for management to protect coastal ecosystems and the estimation of chemical fluxes to the ocean.

  12. 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

  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. Suspended Particles: Their Role in Estuarine Biogeochemical Cycles

    Science.gov (United States)

    Turner, A.; Millward, G. E.

    2002-12-01

    Suspended particles are instrumental in controlling the reactivity, transport and biological impacts of substances in aquatic environments, and provide a crucial link for chemical constituents between the water column, bed sediment and food chain. This article reviews the role of suspended particles in the chemical and biological cycling of trace constituents (trace metals, organo-metallic compounds and hydrophobic organic micropollutants; HOMs) in estuaries, with particular emphasis on the effects of and changes to particle reactivity and composition. The partitioning (or distribution coefficient, KD ) and bioavailability of chemical constituents, and assimilation efficiency (AE) of such by bivalve suspension feeders, are identified as key parameters requiring definition for accurate biogeochemical modelling, and the discussion centres around the determination of and controls on these parameters. Particle-water interactions encompass a variety of physical, biological, electrostatic and hydrophobic effects, and are largely dependent on the character and concentration of suspended particles and salinity. The salinity-dependence results from the competing and complexing effects of seawater ions for trace metals, and the compression of water in the presence of dissolved seawater ions and consequent salting out of neutral solute (HOMs, organo-metallic compounds and some trace metal complexes). The extent of biological solubilization of chemical constituents from suspended particles is dependent on the nature of chemical components of the gastro-intestinal environment and their interactions with ingested particles, and the physiological (e.g. gut passage time) and chemical (e.g. redox conditions and pH) constraints imposed on these interactions. Generally, chemicals that associate with fine, organic-rich particles (or, for some HOMs, fine inorganic particles), and desorb at pH 5-6 and/or complex with digestive enzymes or surfactants are most readily solubilized in the

  15. 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

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

    Directory of Open Access Journals (Sweden)

    K. F. Kvale

    2017-06-01

    Full Text Available 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

  17. 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

  18. 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...

  19. A biogeochemical assessment of the Tono site, Japan

    Science.gov (United States)

    Baker, Steven J.; West, Julia M.; Metcalfe, Richard; Noy, David J.; Yoshida, H.; Aoki, K.

    1998-12-01

    When designing investigations of microbial populations in the subsurface, it is extremely valuable to undertake scoping calculations to estimate the likely microbial abundances and evaluate the effects of contamination during sampling. A biogeochemical assessment of the groundwater and lithologies of the Tono mine, Japan, has been made using the BGS/NAGRA computer code BGSE (Bacterial Growth in Subsurface Environments). This code enables an assessment to be made of the maximum microbial growth rates that may be achieved in ideal circumstances, based on availability of nutrients and energy calculated from mineralogical and groundwater analyses. The effect of drilling fluid/groundwater mixing on biomass was assessed using a hypothetical drilling fluid composition. The results of modelling the mixing between groundwater and drilling fluid shows that the addition of only small concentrations of drilling fluid (<1% (v/v)) to the groundwater gives rise to significant microbial growth rates for the systems studied. Maximum growth rates were observed at ratios of 50:50 (v/v) (groundwater: drilling fluid) for the Akeyo and Toki lower groundwaters, and ratios of 90:10 (v/v) (groundwater:drilling fluid) for the Toki upper and Granite groundwaters. At low ratios of drilling fluid (<1% (v/v)) the limiting factor in each system was the availability of an energy source. This reflects the fact that the system is approaching pristine conditions. However, there was sufficient energy to permit a significant growth rate to be observed.

  20. Hyporheic flow and transport processes: mechanisms, models, and biogeochemical implications

    Science.gov (United States)

    Boano, Fulvio; Harvey, Judson W.; Marion, Andrea; Packman, Aaron I.; Revelli, Roberto; Ridolfi, Luca; Anders, Wörman

    2014-01-01

    Fifty years of hyporheic zone research have shown the important role played by the hyporheic zone as an interface between groundwater and surface waters. However, it is only in the last two decades that what began as an empirical science has become a mechanistic science devoted to modeling studies of the complex fluid dynamical and biogeochemical mechanisms occurring in the hyporheic zone. These efforts have led to the picture of surface-subsurface water interactions as regulators of the form and function of fluvial ecosystems. Rather than being isolated systems, surface water bodies continuously interact with the subsurface. Exploration of hyporheic zone processes has led to a new appreciation of their wide reaching consequences for water quality and stream ecology. Modern research aims toward a unified approach, in which processes occurring in the hyporheic zone are key elements for the appreciation, management, and restoration of the whole river environment. In this unifying context, this review summarizes results from modeling studies and field observations about flow and transport processes in the hyporheic zone and describes the theories proposed in hydrology and fluid dynamics developed to quantitatively model and predict the hyporheic transport of water, heat, and dissolved and suspended compounds from sediment grain scale up to the watershed scale. The implications of these processes for stream biogeochemistry and ecology are also discussed."

  1. Dust from southern Africa: rates of emission and biogeochemical properties

    Science.gov (United States)

    Bhattachan, A.; D'Odorico, P.; Zobeck, T. M.; Okin, G. S.; Dintwe, K.

    2012-12-01

    The stabilized linear dunefields in the southern Kalahari show signs of reactivation due to reduced vegetation cover owing to drought and/or overgrazing. It has been demonstrated with a laboratory dust generator that the southern Kalahari soils are good emitters of dust and that large-scale dune reactivation can potentially make the region an important dust source in the relatively low-dust Southern Hemisphere. We show that emergence of the southern Kalahari as a new dust source may affect ocean biogeochemistry as the soils are rich in soluble iron and the dust from the southern Kalahari commonly reaches the Southern Ocean. We investigate the biogeochemical properties of the fine fraction of soil from the Kalahari dunes and compare them to those of currently active dust sources such as the Makgadikgadi and the Etosha pans as well as other smaller pans in the region. Using field measurements of sediment fluxes and satellite images, we calculate the rates of dust emission from the southern Kalahari under different land cover scenarios. To assess the reversibility of dune reactivation in the southern Kalahari, we investigate the resilience of dunefield vegetation by looking at changes in soil nutrients, fine soil fractions, and seed bank in areas affected by intense denudation.

  2. Neotropical peatland methane emissions along a vegetation and biogeochemical gradient.

    Science.gov (United States)

    Winton, R Scott; Flanagan, Neal; Richardson, Curtis J

    2017-01-01

    Tropical wetlands are thought to be the most important source of interannual variability in atmospheric methane (CH4) concentrations, yet sparse data prevents them from being incorporated into Earth system models. This problem is particularly pronounced in the neotropics where bottom-up models based on water table depth are incongruent with top-down inversion models suggesting unaccounted sinks or sources of CH4. The newly documented vast areas of peatlands in the Amazon basin may account for an important unrecognized CH4 source, but the hydrologic and biogeochemical controls of CH4 dynamics from these systems remain poorly understood. We studied three zones of a peatland in Madre de Dios, Peru, to test whether CH4 emissions and pore water concentrations varied with vegetation community, soil chemistry and proximity to groundwater sources. We found that the open-canopy herbaceous zone emitted roughly one-third as much CH4 as the Mauritia flexuosa palm-dominated areas (4.7 ± 0.9 and 14.0 ± 2.4 mg CH4 m-2 h-1, respectively). Emissions decreased with distance from groundwater discharge across the three sampling sites, and tracked changes in soil carbon chemistry, especially increased soil phenolics. Based on all available data, we calculate that neotropical peatlands contribute emissions of 43 ± 11.9 Tg CH4 y-1, however this estimate is subject to geographic bias and will need revision once additional studies are published.

  3. Neotropical peatland methane emissions along a vegetation and biogeochemical gradient.

    Directory of Open Access Journals (Sweden)

    R Scott Winton

    Full Text Available Tropical wetlands are thought to be the most important source of interannual variability in atmospheric methane (CH4 concentrations, yet sparse data prevents them from being incorporated into Earth system models. This problem is particularly pronounced in the neotropics where bottom-up models based on water table depth are incongruent with top-down inversion models suggesting unaccounted sinks or sources of CH4. The newly documented vast areas of peatlands in the Amazon basin may account for an important unrecognized CH4 source, but the hydrologic and biogeochemical controls of CH4 dynamics from these systems remain poorly understood. We studied three zones of a peatland in Madre de Dios, Peru, to test whether CH4 emissions and pore water concentrations varied with vegetation community, soil chemistry and proximity to groundwater sources. We found that the open-canopy herbaceous zone emitted roughly one-third as much CH4 as the Mauritia flexuosa palm-dominated areas (4.7 ± 0.9 and 14.0 ± 2.4 mg CH4 m-2 h-1, respectively. Emissions decreased with distance from groundwater discharge across the three sampling sites, and tracked changes in soil carbon chemistry, especially increased soil phenolics. Based on all available data, we calculate that neotropical peatlands contribute emissions of 43 ± 11.9 Tg CH4 y-1, however this estimate is subject to geographic bias and will need revision once additional studies are published.

  4. Biogeochemical and engineered barriers for preventing spread of contaminants.

    Science.gov (United States)

    Baltrėnaitė, Edita; Lietuvninkas, Arvydas; Baltrėnas, Pranas

    2018-02-01

    The intensive industrial development and urbanization, as well as the negligible return of hazardous components to the deeper layers of the Earth, increases the contamination load on the noosphere (i.e., the new status of the biosphere, the development of which is mainly controlled by the conscious activity of a human being). The need for reducing the spread and mobility of contaminants is growing. The insights into the role of the tree in the reduction of contaminant mobility through its life cycle are presented to show an important function performed by the living matter and its products in reducing contamination. For maintaining the sustainable development, natural materials are often used as the media in the environmental protection technologies. However, due to increasing contamination intensity, the capacity of natural materials is not sufficiently high. Therefore, the popularity of engineered materials, such as biochar which is the thermochemically modified lignocellulosic product, is growing. The new approaches, based on using the contaminant footprint, as well as natural (biogeochemical) and engineered barriers for reducing contaminant migration and their application, are described in the paper.

  5. 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

  6. 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.

  7. 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...

  8. Molecular organic tracers of biogeochemical processes in a saline meromictic lake (Ace Lake)

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Schouten, S.; Rijpstra, W.I.C.; Kok, M.D.; Hopmans, E.C.; Summons, R.E.; Volkman, J.K.

    2001-01-01

    The chemical structures, distribution and stable carbon isotopic compositions of lipids in a sediment core taken in meromictic Ace Lake (Antarctica) were analyzed to trace past biogeochemical cycling. Biomarkers from methanogenic archaea, methanotrophic bacteria and photosynthetic green sulfur

  9. Landscape Conservation of Aquatic Habitats Promotes Watershed-scale Biological, Biogeochemical, and Hydrological Functions

    Science.gov (United States)

    Wetlands are exceptionally productive landscape features that provide critical habitat for endemic species, threatened/endangered and migratory animals, store floodwaters and maintain baseflows in stream systems, recharge groundwaters, and biogeochemically and physically affect n...

  10. International Workshop on Biogeochemical Processes in the Northern Indian Ocean: Notes

    Digital Repository Service at National Institute of Oceanography (India)

    Guptha, M.V.S.

    , several International Conferences were conducted, among them ICSU (International Council of Scientific Unions) - SCOPE (Scientific Committee on Problems of the Environment) Workshops on "Particle flux in the Oceans" in 1991 (Goa) and 1993 (Hamburg...-1 NOTES INTERNATIONAL WORKSHOP ON BIOGEOCHEMICAL PROCESSES IN THE NORTHERN INDIAN OCEAN An International Workshop on Biogeochemical Processes in the Northern Indian Ocean was jointly . organized by the National Institute of Oceanography (NIO, CSIR), India...

  11. Diel biogeochemical processes and their effect on the aqueous chemistry of streams: A review

    Science.gov (United States)

    Nimick, David A.; Gammons, Christopher H.; Parker, Stephen R.

    2011-01-01

    This review summarizes biogeochemical processes that operate on diel, or 24-h, time scales in streams and the changes in aqueous chemistry that are associated with these processes. Some biogeochemical processes, such as those producing diel cycles of dissolved O2 and pH, were the first to be studied, whereas processes producing diel concentration cycles of a broader spectrum of chemical species including dissolved gases, dissolved inorganic and organic carbon, trace elements, nutrients, stable isotopes, and suspended particles have received attention only more recently. Diel biogeochemical cycles are interrelated because the cyclical variations produced by one biogeochemical process commonly affect another. Thus, understanding biogeochemical cycling is essential not only for guiding collection and interpretation of water-quality data but also for geochemical and ecological studies of streams. Expanded knowledge of diel biogeochemical cycling will improve understanding of how natural aquatic environments function and thus lead to better predictions of how stream ecosystems might react to changing conditions of contaminant loading, eutrophication, climate change, drought, industrialization, development, and other factors.

  12. Silicon biogeochemical processes in a large river (Cauvery, India)

    Science.gov (United States)

    Kameswari Rajasekaran, Mangalaa; Arnaud, Dapoigny; Jean, Riotte; Sarma Vedula, V. S. S.; Nittala, S. Sarma; Sankaran, Subramanian; Gundiga Puttojirao, Gurumurthy; Keshava, Balakrishna; Cardinal, Damien

    2016-04-01

    Silicon (Si), one of the key nutrients for diatom growth in ocean, is principally released during silicate weathering on continents and then exported by rivers. Phytoplankton composition is determined by the availability of Si relative to other nutrients, mainly N and P, which fluxes in estuarine and coastal systems are affected by eutrophication due to land use and industrialization. In order to understand the biogeochemical cycle of Si and its supply to the coastal ocean, we studied a tropical monsoonal river from Southern India (Cauvery) and compare it with other large and small rivers. Cauvery is the 7th largest river in India with a basin covering 85626 sq.km. The major part of the basin (˜66%) is covered by agriculture and inhabited by more than 30 million inhabitants. There are 96 dams built across the basin. As a consequence, 80% of the historical discharge is diverted, mainly for irrigation (Meunier et al. 2015). This makes the Cauvery River a good example of current anthropogenic pressure on silicon biogeochemical cycle. We measured amorphous silica contents (ASi) and isotopic composition of dissolved silicon (δ30Si-DSi) in the Cauvery estuary, including freshwater end-member and groundwater as well as along a 670 km transect along the river course. Other Indian rivers and estuaries have also been measured, including some less impacted by anthropogenic pressure. The average Cauvery δ30Si signature just upstream the estuary is 2.21±0.15 ‰ (n=3) which is almost 1‰ heavier than the groundwater isotopic composition (1.38±0.03). The δ30Si-DSi of Cauvery water is also almost 1‰ heavier than the world river supply to the ocean estimated so far and 0.4‰ heavier than other large Indian rivers like Ganges (Frings et al 2015) and Krishna. On the other hand, the smaller watersheds (Ponnaiyar, Vellar, and Penna) adjacent to Cauvery also display heavy δ30Si-DSi. Unlike the effect of silicate weathering, the heavy isotopic compositions in the river

  13. Potential biogeochemical and biogeophysical consequences of afforestation in North America

    Science.gov (United States)

    O'Halloran, T. L.; Law, B. E.; Baldocchi, D. D.; Bonan, G. B.; Randerson, J. T.

    2009-12-01

    Sequestering atmospheric carbon dioxide via afforestation is an accepted method towards mitigating climate change under the Kyoto Protocol CDM (Clean Development Mechanism) and may see significant expansion in North America if motivated by new treaties or implementation of cap and trade in the United States. However, there are concomitant changes to biogeophysical processes/properties (e.g. evapotranspiration, albedo) that can enhance or dampen the climate benefits of increasing carbon uptake via changes in land use. These mechanisms have been examined previously, but mostly as modeling scenarios of deforestation. In light of increasing potential for implementation, afforestation scenarios have recently received more attention from the modeling community. Here we present a synthesis of flux tower measurements to define characteristics of carbon and energy processing in the four key biomes most likely involved in afforestation projects: croplands, grasslands, deciduous broadleaf forests, and evergreen needleleaf forests. We use nearly 100 site-years of flux data from ~25 AmeriFlux sites to develop biome-level statistics of surface turbulent fluxes. This includes mean annual cycles of carbon, sensible, and latent heat fluxes, normalized by energy inputs to allow for comparisons across space. Representative biome means are incorporated into a simple PBL model to evaluate potential perturbations to local air temperatures caused by changes in heat fluxes. A simple method for weighing the biogeochemical and biogeophysical benefits of terrestrial vegetation is also presented. Results suggest that, of the four scenarios investigated, afforesting grasslands to deciduous broadleaf would bring the largest climate benefits in terms of carbon sequestration and heat fluxes where water is not limiting.

  14. Coupled Biogeochemical Process Evaluation for Conceptualizing Trichloroethylene Co-Metabolism

    Energy Technology Data Exchange (ETDEWEB)

    Rick Colwell; Corey Radtke; Mark Delwiche; Deborah Newby; Lynn Petzke; Mark Conrad; Eoin Brodie; Hope Lee; Bob Starr; Dana Dettmers; Ron Crawford; Andrzej Paszczynski; Nick Bernardini; Ravi Paidisetti; Tonia Green

    2006-06-01

    Chlorinated solvent wastes (e.g., trichloroethene or TCE) often occur as diffuse subsurface plumes in complex geological environments where coupled processes must be understood in order to implement remediation strategies. Monitored natural attenuation (MNA) warrants study as a remediation technology because it minimizes worker and environment exposure to the wastes and because it costs less than other technologies. However, to be accepted MNA requires different ?lines of evidence? indicating that the wastes are effectively destroyed. We are studying the coupled biogeochemical processes that dictate the rate of TCE co-metabolism first in the medial zone (TCE concentration: 1,000 to 20,000 ?g/L) of a plume at the Idaho National Laboratory?s Test Area North (TAN) site and then at Paducah or the Savannah River Site. We will use flow-through in situ reactors (FTISR) to investigate the rate of methanotrophic co-metabolism of TCE and the coupling of the responsible biological processes with the dissolved methane flux and groundwater flow velocity. TCE co-metabolic rates at TAN are being assessed and interpreted in the context of enzyme activity, gene expression, and cellular inactivation related to intermediates of TCE co-metabolism. By determining the rate of TCE co-metabolism at different groundwater flow velocities, we will derive key modeling parameters for the computational simulations that describe the attenuation, and thereby refine such models while assessing the contribution of microbial co-metabolism relative to other natural attenuation processes. This research will strengthen our ability to forecast the viability of MNA at DOE and other sites contaminated with chlorinated hydrocarbons.

  15. Key biogeochemical factors affecting soil carbon storage in Posidonia meadows

    Science.gov (United States)

    Serrano, Oscar; Ricart, Aurora M.; Lavery, Paul S.; Mateo, Miguel Angel; Arias-Ortiz, Ariane; Masque, Pere; Rozaimi, Mohammad; Steven, Andy; Duarte, Carlos M.

    2016-08-01

    Biotic and abiotic factors influence the accumulation of organic carbon (Corg) in seagrass ecosystems. We surveyed Posidonia sinuosa meadows growing in different water depths to assess the variability in the sources, stocks and accumulation rates of Corg. We show that over the last 500 years, P. sinuosa meadows closer to the upper limit of distribution (at 2-4 m depth) accumulated 3- to 4-fold higher Corg stocks (averaging 6.3 kg Corg m-2) at 3- to 4-fold higher rates (12.8 g Corg m-2 yr-1) compared to meadows closer to the deep limits of distribution (at 6-8 m depth; 1.8 kg Corg m-2 and 3.6 g Corg m-2 yr-1). In shallower meadows, Corg stocks were mostly derived from seagrass detritus (88 % in average) compared to meadows closer to the deep limit of distribution (45 % on average). In addition, soil accumulation rates and fine-grained sediment content (stocks and accumulation rates accumulated over the last 500 years in bare sediments (0.6 kg Corg m-2 and 1.2 g Corg m-2 yr-1) were 3- to 11-fold lower than in P. sinuosa meadows, while fine-grained sediment content (1 %) and seagrass detritus contribution to the Corg pool (20 %) were 8- and 3-fold lower than in Posidonia meadows, respectively. The patterns found support the hypothesis that Corg storage in seagrass soils is influenced by interactions of biological (e.g., meadow productivity, cover and density), chemical (e.g., recalcitrance of Corg stocks) and physical (e.g., hydrodynamic energy and soil accumulation rates) factors within the meadow. We conclude that there is a need to improve global estimates of seagrass carbon storage accounting for biogeochemical factors driving variability within habitats.

  16. Subsurface Uranium Fate and Transport: Integrated Experiments and Modeling of Coupled Biogeochemical Mechanisms of Nanocrystalline Uraninite Oxidation by Fe(III)-(hydr)oxides - Project Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Peyton, Brent M. [Montana State Univ., Bozeman, MT (United States); Timothy, Ginn R. [Univ. of California, Davis, CA (United States); Sani, Rajesh K. [South Dakota School of Mines and Technology, Rapid City, SD (United States)

    2013-08-14

    citrate. To complement to these laboratory studies, we collected U-bearing samples from a surface seep at the Rifle field site and have measured elevated U concentrations in oxic iron-rich sediments. To translate experimental results into numerical analysis of U fate and transport, a reaction network was developed based on Sani et al. (2004) to simulate U(VI) bioreduction with concomitant UO2 reoxidation in the presence of hematite or ferrihydrite. The reduction phase considers SRB reduction (using lactate) with the reductive dissolution of Fe(III) solids, which is set to be microbially mediated as well as abiotically driven by sulfide. Model results show the oxidation of HS– by Fe(III) directly competes with UO2 reoxidation as Fe(III) oxidizes HS– preferentially over UO2. The majority of Fe reduction is predicted to be abiotic, with ferrihydrite becoming fully consumed by reaction with sulfide. Predicted total dissolved carbonate concentrations from the degradation of lactate are elevated (log(pCO2) ~ –1) and, in the hematite system, yield close to two orders-of-magnitude higher U(VI) concentrations than under initial carbonate concentrations of 3 mM. Modeling of U(VI) bioreduction with concomitant reoxidation of UO2 in the presence of ferrihydrite was also extended to a two-dimensional field-scale groundwater flow and biogeochemically reactive transport model for the South Oyster site in eastern Virginia. This model was developed to simulate the field-scale immobilization and subsequent reoxidation of U by a biologically mediated reaction network.

  17. 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

  18. 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.

  19. Anthropogenic forcing of estuarine hypoxic events in sub-tropical catchments: landscape drivers and biogeochemical processes.

    Science.gov (United States)

    Wong, Vanessa N L; Johnston, Scott G; Burton, Edward D; Bush, Richard T; Sullivan, Leigh A; Slavich, Peter G

    2011-11-15

    Episodic hypoxic events can occur following summer floods in sub-tropical estuaries of eastern Australia. These events can cause deoxygenation of waterways and extensive fish mortality. Here, we present a conceptual model that links key landscape drivers and biogeochemical processes which contribute to post-flood hypoxic events. The model provides a framework for examining the nature of anthropogenic forcing. Modification of estuarine floodplain surface hydrology through the construction of extensive drainage networks emerges as a major contributing factor to increasing the frequency, magnitude and duration of hypoxic events. Forcing occurs in two main ways. Firstly, artificial drainage of backswamp wetlands initiates drier conditions which cause a shift in vegetation assemblages from wetland-dominant species to dryland-dominant species. These species, which currently dominate the floodplain, are largely intolerant of inundation and provide abundant labile substrate for decomposition following flood events. Decomposition of this labile carbon pool consumes oxygen in the overlying floodwaters, and results in anoxic conditions and waters with excess deoxygenation potential (DOP). Carbon metabolism can be strongly coupled with microbially-mediated reduction of accumulated Fe and Mn oxides, phases which are common on these coastal floodplain landscapes. Secondly, artificial drainage enhances discharge rates during the flood recession phase. Drains transport deoxygenated high DOP floodwaters rapidly from backswamp wetlands to the main river channel to further consume oxygen. This process effectively displaces the natural carbon metabolism processes from floodplain wetlands to the main channel. Management options to reduce the impacts of post-flood hypoxia include i) remodifying drainage on the floodplain to promote wetter conditions, thereby shifting vegetation assemblages towards inundation-tolerant species, and ii) strategic retention of floodwaters in the backswamp

  20. Linkages among geophysical facies, microbial composition, biogeochemical rates, and seasonal hydrology in the hyporheic zone

    Science.gov (United States)

    Stegen, J.

    2016-12-01

    The hyporheic zone is a critical ecosystem transition that links terrestrial, aquatic, and subsurface domains. To understand connections among physical, microbial, and biogeochemical components of the hyporheic zone, we obtained freeze cores along the Columbia River in the Hanford 300 Area and performed geologic, molecular, and microbial assays. Mud and sand content were found to be the primary drivers of microbial community attributes (in particular, of nitrite and carbon oxidizers). Microbial community analysis revealed an abundance of nitrifying Archaea (Thaumarchaea) and an absence of nitrifiying Bacteria. Network analysis revealed significant negative correlations between sand content and some statistical modules of microbial taxa, perhaps indicating the importance of pore water residence time on community composition. A similar set of microbial modules was positively correlated with total organic carbon. One such module that also positively correlated with aerobic metabolic rates was dominated by Thaumarchaea and Nitrospira, suggesting that ammonia oxidation was the dominant aerobic process. We also examined temporal changes in hyporheic microbial structure and activity through repeated sampling of attached and pore water microbes across a spatial gradient. We found that microbial communities remained distinct in river, hyporheic, and inland zones across seasonal variation in hydrologic mixing conditions. One reason was temperature-driven increases in microbial species richness in the hyporheic zone. We show that the relative importance of ecological selection and dispersal varied across environments and across geographic zones. Our results also indicated that while selection imposed short-term constraints on microbial community structure, hyporheic sediment communities did not respond to short-term hydrologic variation. Importantly, we demonstrated that the influence of selective pressures varied with phylogenetic affiliation, which may have been responsible

  1. Nuclear reactions

    International Nuclear Information System (INIS)

    Lane, A.M.

    1980-01-01

    In reviewing work at Harwell over the past 25 years on nuclear reactions it is stated that a balance has to be struck in both experiment and theory between work on cross-sections of direct practical relevance to reactors and on those relevant to an overall understanding of reaction processes. The compound nucleus and direct process reactions are described. Having listed the contributions from AERE, Harwell to developments in nuclear reaction research in the period, work on the optical model, neutron capture theory, reactions at doorway states with fine structure, and sum-rules for spectroscopic factors are considered in more detail. (UK)

  2. Nanostructural and biogeochemical features of the crinoid stereom

    Science.gov (United States)

    Gorzelak, P.; Stolarski, J.; Mazur, M.; Marrocchi, Y.; Meibom, A.; Chalmin, E.

    2009-04-01

    Representatives of all echinoderm clades (e.g., echinoids, holothuroids, ophiuroids, asteroids, and crinoids) form elaborate calcitic (polymorph of calcium carbonate) skeletons composed of numerous plates. Each plate consists of a three-dimensional meshwork of mineral trabeculae (stereom) that results from precisely orchestrated biomineralization processes. Individual skeletal plates behave as single calcite crystals as shown by X-ray diffraction and polarizing microscopy, however, their physico-chemical properties differ significantly from the properties of geologic or synthetic calcites. For example, echinoderm bio-calcite does not show cleavage planes typical of calcite but reveals conchoidal fracture surfaces that reduce the brittleness of the material. The unique properties of echinoderm bio-calcite result from intimate involvement of organic molecules in the biomineralization process and their incorporation into the crystal structure. Remnants of echinoderm skeleton are among the most frequently found fossils in the Mesozoic and Palaeozoic rocks thus, in order to use them as environmental proxies, it is necessary to understand the degree of biological ("vital effect") and inorganic control over their formation. Here, we show first nanoscale structural and biogeochemical properties of the stereom of extant and fossil crinoids. Using FESEM and AFM imaging techniques we show that the skeleton has nanocomposite structure: individual grains have ca. 100 nm in diameter and occasionally form larger aggregates. Fine scale geobiochemical mappings of crinoid plates (NanoSIMS microprobe) show that Mg is distributed heterogeneously in the stereom with higher concentration in the middle part of the trabecular bars. Although organic components constitute only ca. 0.10-0.26 wt% of modern echinoderm bio-calcite, in situ synchrotron sulphur K-edge x-ray absorption near edge structure (XANES) spectra show that the central parts of stereom bars contain higher levels of SO4 that

  3. Multifactorial biogeochemical monitoring of linden alley in Moscow

    Science.gov (United States)

    Ermakov, Vadim; Khushvakhtova, Sabsbakhor; Tyutikov, Sergey; Danilova, Valentina; Roca, Núria; Bech, Jaume

    2015-04-01

    The ecological and biogeochemical assessment of the linden alley within the Kosygin Street was conducted by means of an integrated comparative study of soils, their chemical composition and morphological parameters of leaf linden. For this purpose 5 points were tested within the linden alley and 5 other points outside the highway. In soils, water extract of soil, leaf linden the content of Cu, Pb, Mn, Fe, Cd, Zn, As, Ni, Co Mo, Cr and Se were determined by AAS and spectrofluorimetric method [1]. Macrocomponents (Ca, Mg, K, Na, P, sulphates, chlorides), pH and total mineralization of water soil extract were measured by generally accepted methods. Thio-containing compounds in the leaves were determined by HPLC-NAM spectrofluorometry [2]. On level content of trace elements the soils of "contaminated" points different from background more high concentrations of lead, manganese, iron, selenium, strontium and low level of zinc. Leaf of linden from contaminated sites characterized by an increase of lead, copper, iron, zinc, arsenic, chromium, and a sharp decrease in the level of manganese and strontium. Analysis of the aqueous extracts of the soil showed a slight decrease in the pH value in the "control" points and lower content of calcium, magnesium, potassium, sodium and total mineralization of the water soil extract. The phytochelatins test in the leaves of linden was weakly effective and the degree of asymmetry of leaf lamina too. The most differences between the variants were marked by the degree of pathology leaves (chlorosis and necrosis) and the content of pigments (chlorophyll and carotene). The data obtained reflect the impact of the application of de-icing salts and automobile emissions. References 1. Ermakov V.V., Danilova V.N., Khyshvakhtova S.D. Application of HPLC-NAM spectrofluorimtry to determination of sulfur-containing compounds in the environmental objects// Science of the biosphere: Innovation. Moscow State University by M.V. Lomonosov, 2014. P. 10

  4. Biogeochemical features of aquatic plants in the Selenga River delta

    Science.gov (United States)

    Shinkareva, Galina; Lychagin, Mikhail

    2014-05-01

    The Selenga River system provides more than a half of the Lake Baikal total inflow. The river collects a significant amount of pollutants (e.g. heavy metals) from the whole basin. These substances are partially deposited within the Selenga delta, and partially are transported further to the lake. A generous amount of aquatic plants grow in the delta area according to its favorable conditions. This vegetation works as a specific biofilter. It accumulates suspended particles and sorbs some heavy metals from the water. The study aimed to reveal the species of macrophytes which could be mostly important for biomonitoring according to their chemical composition. The field campaign took place in the Selenga River delta in July-August of 2011 (high water period) and in June of 2012 (low water period). 14 species of aquatic plants were collected: water starwort Callitriche hermaphroditica, small yellow pond lily Nuphar pumila, pondweeds Potamogeton crispus, P. pectinatus, P. friesii, broadleaf cattail Typha latifolia, hornwort or coontail Ceratophyllum demersum, arrowhead Sagittaria natans, flowering rush (or grass rush) Butomus umbellatus, reed Phragmites australis, parrot's feather Myriophyllum spicatum, the common mare's tail Hippuris vulgaris, Batrachium trichophyllum, canadian waterweed Elodea canadensis. The samples were dried, grinded up and digested in a mixture of HNO3 and H2O2. The chemical composition of the plant material was defined using ICP-MS and ICP-AES methods. Concentrations of Fe, Mn, Cr, Ni, Cu, B, Zn, V, Co, As, Mo, Pb, and U were considered. The study revealed that Potamogeton pectinatus and Myriophyllum spicatum concentrate elements during both high and low water periods. Conversely the Butomus umbellatus and Phragmites australis contain small amount of heavy metals. The reed as true grasses usually accumulates fewer amounts of elements than other macrophytes. To compare biogeochemical specialization of different species we suggest to use

  5. Past and present of sediment and carbon biogeochemical cycling models

    Directory of Open Access Journals (Sweden)

    F. T. Mackenzie

    2004-01-01

    Full Text Available The global carbon cycle is part of the much more extensive sedimentary cycle that involves large masses of carbon in the Earth's inner and outer spheres. Studies of the carbon cycle generally followed a progression in knowledge of the natural biological, then chemical, and finally geological processes involved, culminating in a more or less integrated picture of the biogeochemical carbon cycle by the 1920s. However, knowledge of the ocean's carbon cycle behavior has only within the last few decades progressed to a stage where meaningful discussion of carbon processes on an annual to millennial time scale can take place. In geologically older and pre-industrial time, the ocean was generally a net source of CO2 emissions to the atmosphere owing to the mineralization of land-derived organic matter in addition to that produced in situ and to the process of CaCO3 precipitation. Due to rising atmospheric CO2 concentrations because of fossil fuel combustion and land use changes, the direction of the air-sea CO2 flux has reversed, leading to the ocean as a whole being a net sink of anthropogenic CO2. The present thickness of the surface ocean layer, where part of the anthropogenic CO2 emissions are stored, is estimated as of the order of a few hundred meters. The oceanic coastal zone net air-sea CO2 exchange flux has also probably changed during industrial time. Model projections indicate that in pre-industrial times, the coastal zone may have been net heterotrophic, releasing CO2 to the atmosphere from the imbalance between gross photosynthesis and total respiration. This, coupled with extensive CaCO3 precipitation in coastal zone environments, led to a net flux of CO2 out of the system. During industrial time the coastal zone ocean has tended to reverse its trophic status toward a non-steady state situation of net autotrophy, resulting in net uptake of anthropogenic CO2 and storage of carbon in the coastal ocean, despite the significant calcification

  6. Biogeochemical cycle of mercury species in the marine environment

    International Nuclear Information System (INIS)

    Branica, M.

    1987-10-01

    Mercury contamination of the coastal marine environment is an important concern as highly toxic methyl-mercury may be formed biogenically in sediments rich in organic matter. The present study was conducted using a highly sensitive adaptation of Cold Vapour Atomic Absorption Spectrophotometry (CVAAS) in which mercury was re-mineralised from a variety of marine matrices (water, sediments and organisms), separated and concentrated by ion-exchange chromatography, trapped as an amalgam in gold wool and subsequently re-released by heating to 900 deg. C. Total and organomercury forms were detected respectively by measuring, in the case of seawater, sample extracts treated and untreated with uv light and, in the case of solid matrices, by ''total digestion'' and 6M HCl extractions. Detection limits were 0.1 ng/1 from a 200 ml water sample and 0.2 μg/kg for a lg solid sample. Water, sediments and organisms were collected by scuba diving from the unpolluted Sibenik aquatorium (including the Krka river estuary), Yugoslavia, and the polluted Kastela Bay, which receives discharge from a chlor-alkali plant. Mercury levels were low in the Sibenik aquatorium (0.34-2.4 ng/dm 3 water, 78-1522 μg/kg sediments and 24-39 μg/kg w.w. in mussels). Organo-mercury was generally below detection limits in water and represented below 0.5% of the total Hg in sediments but 13-88% of the mercury in mussels and fish. In the Kastela Bay, up to 90 ng/dm 3 (water), 11870 μg/kg w.w. (mussels) and 48600 μg kg w.w. (oysters) of Hg was detected. Fortunately methyl-mercury was below 0.5% of this total in all matrices. Hg levels in mussels decreased to 41.3 μg/kg w.w. at 600 m from the source. Further research will now be conducted on the biogeochemical cycle of Hg in estuarine and marine environments, with special attention being paid to the fresh/saline water interface. 9 refs, 2 figs, 5 tabs

  7. Developing biogeochemical tracers of apatite weathering by ectomycorrhizal fungi

    Science.gov (United States)

    Vadeboncoeur, M. A.; Bryce, J. G.; Hobbie, E. A.; Meana-Prado, M. F.; Blichert-Toft, J.

    2012-12-01

    Chronic acid deposition has depleted calcium (Ca) from many New England forest soils, and intensive harvesting may reduce phosphorus (P) available to future rotations. Thin glacial till soils contain trace amounts of apatite, a primary calcium phosphate mineral, which may be an important long-term source of both P and Ca to ecosystems. The extent to which ECM fungi enhance the weathering rate of primary minerals in soil which contain growth-limiting nutrients remains poorly quantified, in part due to biogeochemical tracers which are subsequently masked by within-plant fractionation. Rare earth elements (REEs) and Pb isotope ratios show some potential for revealing differences in soil apatite weathering rates across forest stands and silvicultural treatments. To test the utility of these tracers, we grew birch seedlings semi-hydroponically under controlled P-limited conditions, supplemented with mesh bags containing granite chips. Our experimental design included nonmycorrhizal (NM) as well as ectomycorrhizal cultures (Cortinarius or Leccinum). Resulting mycorrhizal roots and leachates of granite chips were analyzed for these tracers. REE concentrations in roots were greatly elevated in treatments with granite relative to those without granite, demonstrating uptake of apatite weathering products. Roots with different mycorrhizal fungi accumulated similar concentrations of REEs and were generally elevated compared to the NM cultures. Ammonium chloride leaches of granite chips grown in contact with mycorrhizal hyphae show elevated REE concentrations and significantly radiogenic Pb isotope signatures relative to bulk rock, also supporting enhanced apatite dissolution. Our results in culture are consistent with data from field-collected sporocarps from hardwood stands in the Bartlett Experimental Forest in New Hampshire, in which Cortinarius sporocarp Pb isotope ratios were more radiogenic than those of other ectomycorrhizal sporocarps. Taken together, the experimental

  8. Key biogeochemical factors affecting soil carbon storage in Posidonia meadows

    KAUST Repository

    Serrano, Oscar

    2016-08-15

    Biotic and abiotic factors influence the accumulation of organic carbon (C-org) in seagrass ecosystems. We surveyed Posidonia sinuosa meadows growing in different water depths to assess the variability in the sources, stocks and accumulation rates of Corg. We show that over the last 500 years, P. sinuosa meadows closer to the upper limit of distribution (at 2-4 m depth) accumulated 3- to 4-fold higher C-org stocks (averaging 6.3 kg C-org m(-2) at 3- to 4-fold higher rates (12.8 gC(org) m(-2) yr(-1) ) compared to meadows closer to the deep limits of distribution (at 6-8 m depth; 1.8 kg C-org m(-2) and 3.6 g C-org m(-2) yr(-1) . In shallower meadows, C-org stocks were mostly derived from seagrass detritus (88% in average) compared to meadows closer to the deep limit of distribution (45% on average). In addition, soil accumulation rates and fine-grained sediment content (< 0.125 mm) in shallower meadows (2.0 mm yr(-1) and 9 %, respectively) were approximately 2-fold higher than in deeper meadows (1.2 mm yr(-1) and 5 %, respectively). The C-org stocks and accumulation rates accumulated over the last 500 years in bare sediments (0.6 kg C-org m(-2) and 1.2 g C-org m(-2) yr(-1)were 3- to 11-fold lower than in P. sinuosa meadows, while fine-grained sediment content (1 %) and seagrass detritus contribution to the Corg pool (20 %) were 8- and 3-fold lower than in Posidonia meadows, respectively. The patterns found support the hypothesis that Corg storage in seagrass soils is influenced by interactions of biological (e.g., meadow productivity, cover and density), chemical (e.g., recalcitrance of Corg stocks) and physical (e.g., hydrodynamic energy and soil accumulation rates) factors within the meadow. We conclude that there is a need to improve global estimates of seagrass carbon storage accounting for biogeochemical factors driving variability within habitats.

  9. Biogeochemical aspects of uranium mineralization, mining, milling, and remediation

    Science.gov (United States)

    Campbell, Kate M.; Gallegos, Tanya J.; Landa, Edward R.

    2015-01-01

    Natural uranium (U) occurs as a mixture of three radioactive isotopes: 238U, 235U, and 234U. Only 235U is fissionable and makes up about 0.7% of natural U, while 238U is overwhelmingly the most abundant at greater than 99% of the total mass of U. Prior to the 1940s, U was predominantly used as a coloring agent, and U-bearing ores were mined mainly for their radium (Ra) and/or vanadium (V) content; the bulk of the U was discarded with the tailings (Finch et al., 1972). Once nuclear fission was discovered, the economic importance of U increased greatly. The mining and milling of U-bearing ores is the first step in the nuclear fuel cycle, and the contact of residual waste with natural water is a potential source of contamination of U and associated elements to the environment. Uranium is mined by three basic methods: surface (open pit), underground, and solution mining (in situ leaching or in situ recovery), depending on the deposit grade, size, location, geology and economic considerations (Abdelouas, 2006). Solid wastes at U mill tailings (UMT) sites can include both standard tailings (i.e., leached ore rock residues) and solids generated on site by waste treatment processes. The latter can include sludge or “mud” from neutralization of acidic mine/mill effluents, containing Fe and a range of coprecipitated constituents, or barium sulfate precipitates that selectively remove Ra (e.g., Carvalho et al., 2007). In this chapter, we review the hydrometallurgical processes by which U is extracted from ore, the biogeochemical processes that can affect the fate and transport of U and associated elements in the environment, and possible remediation strategies for site closure and aquifer restoration.This paper represents the fourth in a series of review papers from the U.S. Geological Survey (USGS) on geochemical aspects of UMT management that span more than three decades. The first paper (Landa, 1980) in this series is a primer on the nature of tailings and radionuclide

  10. Iron: A Biogeochemical Engine That Drives Carbon, Nitrogen, and Phosphorus Cycling in Humid Tropical Forest Soils

    Science.gov (United States)

    Silver, W. L.; Hall, S. J.; Thompson, A.; Yang, W. H.

    2014-12-01

    The abundance of redox active Fe minerals has the potential to alter the storage and loss of C, contribute to gaseous N emissions, and control P retention in upland tropical forest soils. High concentrations of short-range order Fe minerals led to Fe(II) production rates of 26-206 μg g d-1 under short-term low redox conditions (Chacón et al. 2006, Liptzin and Silver 2009, Dubinsky et al. 2010). Potential C mineralization from Fe(II) reduction was 34-263 g CO2-C m-2 y-1, C losses equivalent to approximately 10-60 % of annual litterfall production in this forest. Decreased acidity during Fe reduction can destabilize soil aggregates and lead to C losses. Iron is rapidly reoxidized during aerobic periods, which can subsequently lead to C stabilization via complexation reactions. Fe oxidation can also stimulate C losses via pH-driven dissolved organic C production and directly via Fenton reactions. In laboratory experiments, rates of CO2 production were strongly linearly correlated with Fe(II) loss under aerobic conditions, increasing by 0.51 ± 0.02 µg CO2-C g soil h-1 respired for each mg of Fe(II) g-1 soil oxidized or sorbed (Hall and Silver 2013). Iron oxidation has also been linked to dissimilatory NO3- reduction to NH4+ leading to N retention in ecosystems. Fe(III) reduction coupled with NH4+ oxidation (Feammox) can lead to N losses as dinitrogen gas (N2) or nitrous oxide (N2O), a potent greenhouse gas. Estimates suggest that Feammox resulted in gaseous N losses of 1-4 kg N ha-1 y-1 (Yang et al. 2012), rates equivalent to total denitrification in this forest. Oxidized Fe can strongly bind P decreasing it's availability to plant roots. While this is commonly cited as a potential limitation to net primary production in tropical forests, it also helps to retain P in ecosystems with high rainfall and potential leaching losses. Microbial biomass P availability increased significantly with Fe(II) production, suggesting the P mobilized during Fe(II) reduction was

  11. Sulfur and Methylmercury in the Florida Everglades - the Biogeochemical Connection

    Science.gov (United States)

    Orem, W. H.; Gilmour, C. C.; Krabbenhoft, D. P.; Aiken, G.

    2011-12-01

    Methylmercury (MeHg) is a serious environmental problem in aquatic ecosystems worldwide because of its toxicity and tendency to bioaccumulate. The Everglades receives some of the highest levels of atmospheric mercury deposition and has some of the highest levels of MeHg in fish in the USA, posing a threat to pisciverous wildlife and people through fish consumption. USGS studies show that a combination of biogeochemical factors make the Everglades especially susceptible to MeHg production and bioaccumulation: (1) vast wetland area with anoxic soils supporting anaerobic microbial activity, (2) high rates of atmospheric mercury deposition, (3) high levels of dissolved organic carbon (DOC) that complexes and stabilizes mercury in solution for transport to sites of methylation, and (4) high sulfate loading in surface water that drives microbial sulfate reduction and mercury methylation. The high levels of sulfate in the Everglades represent an unnatural condition. Background sulfate levels are estimated to be <1 mg/L, but about 60% of the Everglades has surface water sulfate concentrations exceeding background. Highly sulfate-enriched marshes in the northern Everglades have average sulfate levels of 60 mg/L. Sulfate loading to the Everglades is principally a result of land and water management in south Florida. The highest concentrations of sulfate, averaging 60-70 mg/L, are in canal water in the Everglades Agricultural Area (EAA). Geochemical data and a preliminary sulfur mass balance for the EAA are consistent with sulfur currently used in agriculture, and sulfur released by oxidation of organic EAA soils (including legacy agricultural applications and natural sulfur) as the primary sources of sulfate enrichment to the canals and ecosystem. Sulfate loading increases microbial sulfate reduction and MeHg production in soils. The relationship between sulfate loading and MeHg production, however, is complex. Sulfate levels up to about 20-30 mg/L increase mercury

  12. 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

  13. 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...... redox zone were determined giving DOC half-lives ranging from 100 to 1-2 days going from the methanogenic to the aerobic zone. The order of decrease in DOC half-lives from the anaerobic to the aerobic zone corresponds to findings at other landfills. (C) 2002 Elsevier Science B.V. All rights reserved....

  14. Investigations of coupled biogeochemical processes affecting the transformation of U: Integration of synchrotron-based approaches

    International Nuclear Information System (INIS)

    Ken Kemner; Ed O'Loughlin

    2007-01-01

    The summary of this paper is that: (1) An improved understanding of fundamental coupled biogeochemical processes obviously is critical for decision making for environmental remediation and long-term stewardship. (2) Synchrotron x-ray radiation provides the most versatile and powerful approach for directly determining the chemical speciation of the radionuclide and heavy metal contaminants of concern to DOE. (3) Integration of synchrotron approaches with integrated multidisciplinary scientific investigations provides a powerful way of understanding coupled biogeochemical processes whereby the scientific question drives the development of new synchrotron-based technologies and the unique information provided by the synchrotron-based technology enables the development of new scientific hypotheses and insights

  15. 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

  16. A neural network potential energy surface for the NaH2 system and dynamics studies on the H(2S) + NaH(X1Σ+) → Na(2S) + H2(X1Σg+) reaction.

    Science.gov (United States)

    Wang, Shufen; Yuan, Jiuchuang; Li, Huixing; Chen, Maodu

    2017-08-02

    In order to study the dynamics of the reaction H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), a new potential energy surface (PES) for the ground state of the NaH 2 system is constructed based on 35 730 ab initio energy points. Using basis sets of quadruple zeta quality, multireference configuration interaction calculations with Davidson correction were carried out to obtain the ab initio energy points. The neural network method is used to fit the PES, and the root mean square error is very small (0.00639 eV). The bond lengths, dissociation energies, zero-point energies and spectroscopic constants of H 2 (X 1 Σ g + ) and NaH(X 1 Σ + ) obtained on the new NaH 2 PES are in good agreement with the experiment data. On the new PES, the reactant coordinate-based time-dependent wave packet method is applied to study the reaction dynamics of H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), and the reaction probabilities, integral cross-sections (ICSs) and differential cross-sections (DCSs) are obtained. There is no threshold in the reaction due to the absence of an energy barrier on the minimum energy path. When the collision energy increases, the ICSs decrease from a high value at low collision energy. The DCS results show that the angular distribution of the product molecules tends to the forward direction. Compared with the LiH 2 system, the NaH 2 system has a larger mass and the PES has a larger well at the H-NaH configuration, which leads to a higher ICS value in the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction. Because the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction releases more energy, the product molecules can be excited to a higher vibrational state.

  17. 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

  18. Biogeochemical Hotspots: Small Geographically Isolated Wetlands and their Impacts at the Landscape Scale

    Science.gov (United States)

    Basu, N. B.

    2017-12-01

    Wetlands provide a wide variety of ecosystem services, including retention of sediment and nutrients, and subsequent improvements in downstream water quality. In fact, a recent review suggests that 64% of reactive nitrogen (N) retention in US freshwater systems occurs in wetlands, while 28% occurs in lakes and reservoirs, and only 8% occurs in streams and rivers. Although the processes controlling nutrient retention in wetlands are well known, there is a lack of quantitative understanding of the relative nutrient filtering abilities of wetlands of various sizes, and in various landscape positions. Our inability to recognize the value of wetlands has led to their dramatic loss in the last few decades. Specifically, there has been an increased loss of geographically isolated wetlands, small upland wetlands that receive fewer legal protections due to their apparent isolation from jurisdictional waters. In this study, we use a meta-analyses approach to quantify the role of small wetlands in landscape scale nutrient processing. We synthesized data from 600 lentic systems around the world to gain insight into the relationship between hydrologic and biogeochemical controls on nutrient retention. Our results indicate that the first-order reaction rate constant k(T-1), is inversely proportional to the residence time, across 6 orders of magnitude in residence time for total N, total P, nitrate, and phosphate. We used a sediment-water model to show how nutrient removal processes are impacted by system size. Finally, the k-residence time relationships were upscaled to the landscape scale using a wetland size-frequency distribution. Results suggest that small wetlands play a disproportionately large role in landscape-scale nutrient processing—50% of nitrogen removal occurs in wetlands smaller than 10^2.5 m2 in our example. Thus, given the same loss in wetland area, the nutrient retention potential lost is greater when smaller wetlands are preferentially lost from the

  19. Improvement of wine terroir management according to biogeochemical cycle of nitrogen in soil

    Science.gov (United States)

    Najat, Nassr; Aude, Langenfeld; Mohammed, Benbrahim; Lionel, Ley; Laurent, Deliere; Jean-Pascal, Goutouly; David, Lafond; Marie, Thiollet-Scholtus

    2015-04-01

    Good wine terroir production implies a well-balanced Biogeochemical Cycle of Nitrogen (BCN) at field level i.e. in soil and in plant. Nitrogen is very important for grape quality and soil sustainability. The mineralization of organic nitrogen is the main source of mineral nitrogen for the vine. This mineralization depends mainly on the soil microbial activity. This study is focused on the functional microbial populations implicated in the BCN, in particular nitrifying bacteria. An experimental network with 6 vine sites located in Atlantic coast (Loire valley and Bordeaux) and in North-East (Alsace) of France has been set up since 2012. These vine sites represent a diversity of environmental factors (i.e. soil and climate). The adopted approach is based on the measure of several indicators to assess nitrogen dynamic in soil, i.e. nitrogen mineralization, regarding microbial biomass and activity. Statistical analyses are performed to determine the relationship between biological indicator and nitrogen mineralisation regarding farmer's practices. The variability of the BCN indicators seems to be correlated to the physical and chemical parameters in the soil of the field. For all the sites, the bacterial biomass is correlated to the rate and kinetic of nitrogen in soil, however this bioindicator depend also on others parameters. Moreover, the functional bacterial diversity depends on the soil organic matter content. Differences in the bacterial biomass and kinetic of nitrogen mineralization are observed between the sites with clayey (Loire valley site) and sandy soils (Bordeaux site). In some tested vine systems, effects on bacterial activity and nitrogen dynamic are also observed depending on the farmer's practices: soil tillage, reduction of inputs, i.e. pesticides and fertilizers, and soil cover management between rows. The BCN indicators seem to be strong to assess the dynamics of the nitrogen in various sites underline the functional diversity of the soils. These

  20. Study of castor oil polyurethane - poly(methyl methacrylate semi-interpenetrating polymer network (SIPN reaction parameters using a 2³ factorial experimental design

    Directory of Open Access Journals (Sweden)

    Fernanda Oliveira Vieira da Cunha

    2004-12-01

    Full Text Available In this work was employed a 2³ factorial experiment design to evaluate the castor oil polyurethane-poly(methyl methacrylate semi-IPN synthesis. The reaction parameters used as independent variables were NCO/OH molar ratio, polyurethane polymerization time and methyl methacrylate (MMA content. The semi-IPNs were cured over 28 h using two thermal treatments. The polymers were characterized by infrared and Raman spectroscopy, thermal analysis and swelling profiles in n-hexane. The glass transition temperature (Tg and the swelling were more affect by the NCO/OH molar ratio variation. The semi-IPNs showed Tg from - 27 to - 6 °C and the swelling range was from 3 to 22%, according to the crosslink density. The IPN mechanical properties were dependent on the cure temperature and MMA content in it. Lower elastic modulus values were observed in IPNs cured at room temperature.

  1. Biogeochemical validation of an interannual simulation of the ROMS-PISCES coupled model in the Southeast Pacific

    Directory of Open Access Journals (Sweden)

    Dante Espinoza-Morriberon

    2016-08-01

    Full Text Available Currently biogeochemical models are used to understand and quantify key biogeochemical processes in the ocean. The objective of the present study was to validate predictive ability of a regional configuration of the PISCES biogeochemical model on main biogeochemical variables in Humboldt Current Large Marine Ecosystem (HCLME. The statistical indicators used to evaluate the model were the bias, root-mean-square error, correlation coefficient and, graphically, the Taylor’s diagram. The results showed that the model reproduces the dynamics of the main biogeochemical variables (chlorophyll, dissolved oxygen and nutrients; in particular, the impact of El Niño 1997-1998 in the chlorophyll (decrease and oxygen minimum zone depth (increase. However, it is necessary to carry out sensitivity studies of the PISCES model with different key parameters values to obtain a more accurate representation of the properties of the Ocean.

  2. Modeling anticipated climate change impact on biogeochemical cycles of an acidified headwater catchment

    Czech Academy of Sciences Publication Activity Database

    Benčoková, A.; Hruška, Jakub; Krám, P.

    2011-01-01

    Roč. 26, S (2011), S6-S8 ISSN 0883-2927 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0073 Institutional research plan: CEZ:AV0Z60870520 Keywords : modeling anticipated * climate change * biogeochemical cycles * acidified headwater catchment Subject RIV: DD - Geochemistry Impact factor: 2.176, year: 2011

  3. Biogeochemical cycling of carbon, water, energy, trace gases and aerosols in Amazonia: the LBA EUSTACH experiments

    NARCIS (Netherlands)

    Andreae, M.O.; Artaxo, P.; Brandão, C.; Carswell, F.E.; Ciccioli, P.; Costa, da A.L.; Culf, A.D.; Esteves, J.L.; Gash, J.H.C.; Grace, J.; Kabat, P.; Lelieveld, J.; Malhi, Y.; Manzi, A.O.; Meixner, F.X.; Nobre, A.D.; Nobre, C.; Lourdes Ruivo, de M.; Silva-Dias, M.A.; Stefani, P.; Valentini, R.; Jouanne, von J.; Waterloo, M.J.

    2002-01-01

    The biogeochemical cycling of carbon, water, energy, aerosols, and trace gases in the Amazon Basin was investigated in the project European Studies on Trace Gases and Atmospheric Chemistry as a Contribution to the Large-Scale Biosphere-Atmosphere Experiment in Amazonia (LBA-EUSTACH). We present an

  4. 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.

  5. 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...

  6. 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...

  7. 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

    employ a k-means clustering algorithm to objectively define biogeochemical subprovinces based on classical features, and, for the first time, on mesoscale features, and on a combination of both classical and mesoscale features. Principal components analysis is then performed on the oceanographic...

  8. Towards coupled physical-biogeochemical models of the ocean carbon cycle

    Science.gov (United States)

    Rintoul, Stephen R.

    1992-01-01

    The purpose of this review is to discuss the critical gaps in our knowledge of ocean dynamics and biogeochemical cycles. It is assumed that the ultimate goal is the design of a model of the earth system that can predict the response to changes in the external forces driving climate.

  9. Diversity and biogeochemical structuring of bacterial communities across the Porangahau ridge accretionary prism, New Zealand

    NARCIS (Netherlands)

    Hamdan, L.J.; Gillevet, P.M.; Pohlman, J.W.; Sikaroodi, M.; Greinart, J.; Coffin, R.B.

    2011-01-01

    Sediments from the Porangahau ridge, located off the northeastern coast of New Zealand, were studied to describe bacterial community structure in conjunction with differing biogeochemical regimes across the ridge. Low diversity was observed in sediments from an eroded basin seaward of the ridge and

  10. Contrasting biogeochemical cycles of cobalt in the surface western Atlantic Ocean

    NARCIS (Netherlands)

    Dulaquais, Gabriel; Boye, Marie; Middag, Rob; Owens, Stephanis; Puigcorbe, Viena; Buesseler, Ken; Masque, Pere; Carton, Xavier; de Baar, Henricus

    2014-01-01

    Dissolved cobalt (DCo; 0.2 mu m; 10%) to the DCo stock of the mixed layer in the equatorial and north subtropical domains. Biotic and abiotic processes as well as the physical terms involved in the biogeochemical cycle of Co were defined and estimated. This allowed establishing the first global

  11. Long-term controls on ocean phosphorus and oxygen in a global biogeochemical model

    NARCIS (Netherlands)

    Palastanga, V.; Slomp, C.P.; Heinze, C.

    2011-01-01

    In this study, we use a biogeochemical ocean general circulation model (HAMOCC), originally developed for the carbon and silicon cycles, and expand it with a description of the sedimentary phosphorus (P) cycle. The model simulates the release of reactive P by aerobic and anaerobic degradation of

  12. Use of combined biogeochemical model approaches and empirical data to assess critical loads of nitrogen

    Science.gov (United States)

    Mark Fenn; Charles Driscoll; Quingtao Zhou; Leela Rao; Thomas Meixner; Edith Allen; Fengming Yuan; Timothy Sullivan

    2015-01-01

    Empirical and dynamic biogeochemical modelling are complementary approaches for determining the critical load (CL) of atmospheric nitrogen (N) or other constituent deposition that an ecosystem can tolerate without causing ecological harm. The greatest benefits are obtained when these approaches are used in combination. Confounding environmental factors can complicate...

  13. Analyzing the ecosystem carbon and hydrologic characteristics of forested wetland using a biogeochemical process model

    Science.gov (United States)

    Jianbo Cui; Changsheng Li; Carl Trettin

    2005-01-01

    A comprehensive biogeochemical model, Wetland-DNDC, was applied to analyze the carbon and hydrologic characteristics of forested wetland ecosystem at Minnesota (MN) and Florida (FL) sites. The model simulates the flows of carbon, energy, and water in forested wetlands. Modeled carbon dynamics depends on physiological plant factors, the size of plant pools,...

  14. A 2D Coordination Network That Detects Nitro Explosives in Water, Catalyzes Baylis-Hillman Reactions, and Undergoes Unusual 2D→3D Single-Crystal to Single-Crystal Transformation.

    Science.gov (United States)

    Sharma, Vivekanand; De, Dinesh; Pal, Sanchari; Saha, Prithwidip; Bharadwaj, Parimal K

    2017-08-07

    The solvothermal reaction of Zn(NO 3 ) 2 ·6H 2 O and a linear dicarboxylate ligand H 2 L, in the presence of urotropine in N,N'-dimethylformamide (DMF), gives rise to a new porous two-dimensional (2D) coordination network, {[Zn 3 (L) 3 (urotropine) 2 ]·2DMF·3H 2 O} n (1), with hxl topology. Interestingly, framework 1 exhibits excellent emission properties owing to the presence of naphthalene moiety in the linker H 2 L, that can be efficiently suppressed by subtle quantity of nitro explosives in aqueous medium. Furthermore, presence of urotropine molecules bound to the metal centers, 1 is found to be an excellent heterogeneous catalyst meant for atom-economical C-C bond-forming Baylis-Hillman reactions. Additionally, crystals of 1 undergo complete transmetalation with Cu(II) to afford isostructural 1 Cu . Moreover, the 2D framework of 1 allows replacement of urotropine molecules by 4,4'-azopyridine (azp) linker resulting in a three-dimensional (3D) metal-organic framework, {[Zn(L)(azp)]·4DMF 2H 2 O} n (2). The 1→2 transformation takes place in single-crystal-to-single crystal manner supported by powder X-ray diffraction, atomic force microscopy, high-resolution transmission electron microscopy, and morphological studies. Remarkably, during this 2D→3D transformation, the original trinuclear [Zn 3 (COO) 6 ] secondary building unit changes to a mononuclear node, which is unprecedented.

  15. Pore-scale insights to the rate of organic carbon degradation and biofilm formation under variable hydro-biogeochemical conditions in soils and sediments

    Science.gov (United States)

    Liu, C.; Yan, Z.; Liu, Y.; Li, M.; Bailey, V. L.

    2015-12-01

    Biogeochemical processes that control microbial growth, organic carbon degradation, and CO2 production and migration are fundamentally occur at the pore scale. In this presentation, we will describe our recent results of a pore-scale simulation research to investigate: 1) how moisture content and distribution affects oxygen delivery, organic carbon availability, and microbial activities that regulate the rate of organic carbon degradation and CO2 production in aerobic systems; and 2) how pore-scale reactive transport processes affect local microbial growth, biofilm formation, and overall rate of microbial reactions in anoxic systems. The results revealed that there is an optimal moisture content for aerobic bacterial respiration and CO2 production. When moisture is below the optimal value, organic carbon availability limits its degradation due to diffusion and osmotic stress to bacterial reactivity; and when moisture is above the optimal value, oxygen delivery limits microbial respiration. The optimal moisture condition is, however, a function of soil texture and physical heterogeneity, bioavailable soil organic carbon, and microbial community function. In anoxic and saturated system, simulation results show that biofilm preferentially forms in concave areas around sand particles and macro aggregates where cross-directional fluxes of organic carbon and electron acceptors (e.g., nitrate) favor microbial growth and attachment. The results provide important insights to the establishment of constitutive relationships between the macroscopic rates of soil organic carbon degradation and moisture content, and to the development of biogeochemical reactive transport models that incorporate biofilm structures and physio-chemical heterogeneity in soils and sediments.

  16. 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.

  17. Do antibiotics have environmental side-effects? Impact of synthetic antibiotics on biogeochemical processes.

    Science.gov (United States)

    Roose-Amsaleg, Céline; Laverman, Anniet M

    2016-03-01

    Antibiotic use in the early 1900 vastly improved human health but at the same time started an arms race of antibiotic resistance. The widespread use of antibiotics has resulted in ubiquitous trace concentrations of many antibiotics in most environments. Little is known about the impact of these antibiotics on microbial processes or "non-target" organisms. This mini-review summarizes our knowledge of the effect of synthetically produced antibiotics on microorganisms involved in biogeochemical cycling. We found only 31 articles that dealt with the effects of antibiotics on such processes in soil, sediment, or freshwater. We compare the processes, antibiotics, concentration range, source, environment, and experimental approach of these studies. Examining the effects of antibiotics on biogeochemical processes should involve environmentally relevant concentrations (instead of therapeutic), chronic exposure (versus acute), and monitoring of the administered antibiotics. Furthermore, the lack of standardized tests hinders generalizations regarding the effects of antibiotics on biogeochemical processes. We investigated the effects of antibiotics on biogeochemical N cycling, specifically nitrification, denitrification, and anammox. We found that environmentally relevant concentrations of fluoroquinolones and sulfonamides could partially inhibit denitrification. So far, the only documented effects of antibiotic inhibitions were at therapeutic doses on anammox activities. The most studied and inhibited was nitrification (25-100 %) mainly at therapeutic doses and rarely environmentally relevant. We recommend that firm conclusions regarding inhibition of antibiotics at environmentally relevant concentrations remain difficult due to the lack of studies testing low concentrations at chronic exposure. There is thus a need to test the effects of these environmental concentrations on biogeochemical processes to further establish the possible effects on ecosystem functioning.

  18. Multi-scale controls on spatial variability in river biogeochemical cycling

    Science.gov (United States)

    Blaen, Phillip; Kurz, Marie; Knapp, Julia; Mendoza-Lera, Clara; Lee-Cullin, Joe; Klaar, Megan; Drummond, Jennifer; Jaeger, Anna; Zarnetske, Jay; Lewandowski, Joerg; Marti, Eugenia; Ward, Adam; Fleckenstein, Jan; Datry, Thibault; Larned, Scott; Krause, Stefan

    2016-04-01

    Excessive nutrient concentrations are common in surface waters and groundwaters in agricultural catchments worldwide. Increasing geomorphological heterogeneity in river channels may help to attenuate nutrient pollution by facilitating water exchange fluxes with the hyporheic zone; a site of intense microbial activity where biogeochemical cycling rates can be high. However, the controls on spatial variability in biogeochemical cycling, particularly at scales relevant for river managers, are largely unknown. Here, we aimed to assess: 1) how differences in river geomorphological heterogeneity control solute transport and rates of biogeochemical cycling at sub-reach scales (102 m); and 2) the relative magnitude of these differences versus those relating to reach scale substrate variability (103 m). We used the reactive tracer resazurin (Raz), a weakly fluorescent dye that transforms to highly fluorescent resorufin (Rru) under mildly reducing conditions, as a proxy to assess rates of biogeochemical cycling in a lowland river in southern England. Solute tracer tests were conducted in two reaches with contrasting substrates: one sand-dominated and the other gravel-dominated. Each reach was divided into sub-reaches that varied in geomorphic complexity (e.g. by the presence of pool-riffle sequences or the abundance of large woody debris). Slug injections of Raz and the conservative tracer fluorescein were conducted in each reach during baseflow conditions (Q ≈ 80 L/s) and breakthrough curves monitored using in-situ fluorometers. Preliminary results indicate overall Raz:Rru transformation rates in the gravel-dominated reach were more than 50% higher than those in the sand-dominated reach. However, high sub-reach variability in Raz:Rru transformation rates and conservative solute transport parameters suggests small scale targeted management interventions to alter geomorphic heterogeneity may be effective in creating hotspots of river biogeochemical cycling and nutrient load

  19. Geomorphic and substrate controls on spatial variability in river solute transport and biogeochemical cycling

    Science.gov (United States)

    Blaen, Phillip; Kurz, Marie; Knapp, Julia; Mendoza-Lera, Clara; Lee-Cullin, Joe; Klaar, Megan; Drummond, Jen; Jaeger, Anna; Zarnetske, Jay; Lewandowski, Joerg; Marti, Eugenia; Ward, Adam; Fleckenstein, Jan; Datry, Thibault; Larned, Scott; Krause, Stefan

    2016-04-01

    Nutrient concentrations in surface waters and groundwaters are increasing in many agricultural catchments worldwide as a result of anthropogenic activities. Increasing geomorphological heterogeneity in river channels may help to attenuate nutrient pollution by facilitating water exchange fluxes with the hyporheic zone; a site of intense microbial activity where biogeochemical transformation rates (e.g. denitrification) can be high. However, the controls on spatial variability in biogeochemical cycling, particularly at scales relevant for river managers, are not well understood. Here, we aimed to assess: 1) how differences in geomorphological heterogeneity control river solute transport and rates of biogeochemical cycling at sub-reach scales (102 m); and 2) the relative magnitude of these differences versus those relating to reach scale substrate variability (103 m). We used the reactive 'smart' tracer resazurin (Raz), a weakly fluorescent dye that transforms to highly fluorescent resorufin (Rru) under mildly reducing conditions, as a proxy to assess rates of biogeochemical cycling in a lowland river in southern England. Solute tracer tests were conducted in two reaches with contrasting substrates: one sand-dominated and the other gravel-dominated. Each reach was divided into sub-reaches that varied in geomorphic complexity (e.g. by the presence of pool-riffle sequences or the abundance of large woody debris). Slug injections of Raz and the conservative tracer fluorescein were conducted in each reach during baseflow conditions (Q ≈ 80 L/s) and breakthrough curves monitored using in-situ fluorometers. Preliminary results indicate overall Raz:Rru transformation rates in the gravel-dominated reach were more than 50% higher than those in the sand-dominated reach. However, high sub-reach variability in Raz:Rru transformation rates and conservative solute transport parameters suggests small-scale targeted management interventions to alter geomorphic heterogeneity may be

  20. Reaction mechanisms

    International Nuclear Information System (INIS)

    Nguyen Trong Anh

    1988-01-01

    The 1988 progress report of the Reaction Mechanisms laboratory (Polytechnic School, France), is presented. The research topics are: the valence bond methods, the radical chemistry, the modelling of the transition states by applying geometric constraints, the long range interactions (ion - molecule) in gaseous phase, the reaction sites in gaseous phase and the mass spectroscopy applications. The points of convergence between the investigations of the mass spectroscopy and the theoretical chemistry teams, as well as the purposes guiding the research programs, are discussed. The published papers, the conferences, the congress communications and the thesis, are also reported [fr

  1. A UNIFIED MONTE CARLO TREATMENT OF GAS-GRAIN CHEMISTRY FOR LARGE REACTION NETWORKS. II. A MULTIPHASE GAS-SURFACE-LAYERED BULK MODEL

    International Nuclear Information System (INIS)

    Vasyunin, A. I.; Herbst, Eric

    2013-01-01

    The observed gas-phase molecular inventory of hot cores is believed to be significantly impacted by the products of chemistry in interstellar ices. In this study, we report the construction of a full macroscopic Monte Carlo model of both the gas-phase chemistry and the chemistry occurring in the icy mantles of interstellar grains. Our model treats icy grain mantles in a layer-by-layer manner, which incorporates laboratory data on ice desorption correctly. The ice treatment includes a distinction between a reactive ice surface and an inert bulk. The treatment also distinguishes between zeroth- and first-order desorption, and includes the entrapment of volatile species in more refractory ice mantles. We apply the model to the investigation of the chemistry in hot cores, in which a thick ice mantle built up during the previous cold phase of protostellar evolution undergoes surface reactions and is eventually evaporated. For the first time, the impact of a detailed multilayer approach to grain mantle formation on the warm-up chemistry is explored. The use of a multilayer ice structure has a mixed impact on the abundances of organic species formed during the warm-up phase. For example, the abundance of gaseous HCOOCH 3 is lower in the multilayer model than in previous grain models that do not distinguish between layers (so-called two phase models). Other gaseous organic species formed in the warm-up phase are affected slightly. Finally, we find that the entrapment of volatile species in water ice can explain the two-jump behavior of H 2 CO previously found in observations of protostars.

  2. Biogeochemical Cycling of Iron and Phosphorous in Deep Saprolite

    Science.gov (United States)

    Buss, H. L.; Bruns, M. A.; Williams, J. Z.; White, A. F.; Brantley, S. L.

    2006-12-01

    Few microbiological studies have been conducted within the unsaturated zones between rooting depth and bedrock and thus the relationships between biological activity and mineral nutrient cycling in deep regolith are poorly understood. Here we investigate the weathering of primary minerals containing iron (hornblende and biotite) and phosphorous (apatite) and the role of resident microorganisms in the cycling of these elements in the deep saprolite of the Rio Icacos watershed in Puerto Rico's Luquillo Mountains. In the Rio Icacos watershed, which has one of the fastest documented chemical weathering rates of granitic rock in the world, the quartz diorite bedrock weathers spheroidally, producing a complex interface comprised of partially weathered rock layers called rindlets. This rindlet zone (0.2-2 m thick) is overlain by saprolite (2-8 m) topped by soil (0.5-1 m). With the objective of understanding interactions among mineral weathering, substrate availability and resident microorganisms, we made geochemical and microbiological measurements as a function of depth in 5 m of regolith (soil + saprolite) and examined mineral weathering reactions within a 0.5 m thick spheroidally weathering rindlet zone. We measured total cell densities, culturable aerobic chemoorganotrophs, and microbial DNA yields; and performed biochemical tests for iron-oxidizing bacteria in the regolith samples. Total cell densities, which ranged from 2.5 x 106 to 1.6 x 1010 g-1 regolith, were higher than 108 g-1 at three depths: in the upper 1 m, at 2.1 m, and between 3.7-4.9 m, just above the rindlet zone. Biochemical tests for aerobic iron-oxidizers were also positive at 0.15-0.6 m, at 2.1-2.4 m, and at 4.9 m depths. High proportions of inactive or unculturable cells were indicated throughout the profile by very low percentages of culturable chemoorganotrophs. The observed increases in total and culturable cells and DNA yields at lower depths were correlated with an increase in HCl

  3. The fate of carbon in floodplain sediments: A biogeochemical approach

    Science.gov (United States)

    Alderson, Danielle; Evans, Martin; Rothwell, James; Boult, Stephen; Rhodes, Edward

    2015-04-01

    Inland waters including fluvial systems and their associated sediments have been predominantly overlooked as part of global carbon budgets until recently. In the UK, peatlands are dynamically eroding, with the eventual result being 'off-site' greenhouse gas emissions, which must be incorporated into carbon budgets for management strategies. Evans et al. (2013) concluded fluvial systems are active cyclers of carbon, with 50-90% of particulate organic carbon (POC) exported from peatlands eventually emitted as CO2. Floodplains, although commonly regarded as zones of carbon storage, have been identified as potential hotspots of carbon cycling in the fluvial system with a key process being decomposition of POC. Decomposition is known to involve mass loss with selective transformation of labile compounds such as polysaccharides, and preferential preservation of more resistant compounds (refractory aromatics or aliphatics). Several decomposition proxies including FTIR band intensities, hydrogen indices and C/N ratios, correlated with molecular structure determinations using pyrolysis GC-MS, have been used successfully in peat cores (Biester et al., 2013), to disentangle changes due to decomposition and those that are related to vegetation variation. The aim of this research is to determine whether similar techniques can be applied to arguably more complex systems such as floodplains, to examine stratigraphic records of carbon cycling. Initial results from sediment cores taken within a floodplain environment downstream of the Bleaklow Plateau in the Peak District, UK will be presented. An initial OSL date of 640±90 years BP together with assessment of the valley morphology using high resolution LiDAR DEM's indicate potential interaction of post glacial landslide features with the onset of substantial peat erosion, conditioning the landscape to interrupt the transport of carbon down the fluvial network. The floodplain under investigation is a potential hotspot for carbon

  4. Variability of atmospheric greenhouse gases as a biogeochemical processing signal at regional scale in a karstic ecosystem

    Science.gov (United States)

    Borràs, Sílvia; Vazquez, Eusebi; Morguí, Josep-Anton; Àgueda, Alba; Batet, Oscar; Cañas, Lídia; Curcoll, Roger; Grossi, Claudia; Nofuentes, Manel; Occhipinti, Paola; Rodó, Xavier

    2015-04-01

    The South-eastern area of the Iberian Peninsula is an area where climatic conditions reach extreme climatic conditions during the year, and is also heavily affected by the ENSO and NAO. The Natural Park of Cazorla, Segura de la Sierra and Las Villas is located in this region, and it is the largest protected natural area in Spain (209920 Ha). This area is characterized by important climatic and hydrologic contrasts: although the mean annual precipitation is 770 nm, the karstic soils are the main cause for water scarcity during the summer months, while on the other hand it is in this area where the two main rivers of Southern Spain, the Segura and the Guadalquivir, are born. The protected area comprises many forested landscapes, karstic areas and reservoirs like Tranco de Beas. The temperatures during summer are high, with over 40°C heatwaves occurring each year. But during the winter months, the land surface can be covered by snow for periods of time up until 30 days. The ENSO and NAO influences cause also an important inter annual climatic variability in this area. Under the ENSO, autumnal periods are more humid while the following spring is drier. In this area vegetal Mediterranean communities are dominant. But there are also a high number of endemic species and derelict species typical of temperate climate. Therefore it is a protected area with high specific diversity. Additionally, there is an important agricultural activity in the fringe areas of the Natural Park, mainly for olive production, while inside the Park this activity is focused on mountain wheat production. Therefore the diverse vegetal communities and landscapes can easily be under extreme climatic pressures, affecting in turn the biogeochemical processes at the regional scale. The constant, high-frequency monitoring of greenhouse gases (GHG) (CO2 and CH4) integrates the biogeochemical signal of changes in this area related to the carbon cycle at the regional scale, capturing the high diversity of

  5. Capture reactions

    NARCIS (Netherlands)

    Endt, P.M.

    1956-01-01

    Capture reactions will be considered here from the viewpoint of the nuclear spectroscopist. Especially important to him are the capture of neutrons, protons, and alpha particles, which may proceed through narrow resonances, offering a well defined initial state for the subsequent deexcitation

  6. Allergic reactions

    Science.gov (United States)

    ... that don't bother most people (such as venom from bee stings and certain foods, medicines, and pollens) can ... person. If the allergic reaction is from a bee sting, scrape the ... more venom. If the person has emergency allergy medicine on ...

  7. cycloaddition reactions

    Indian Academy of Sciences (India)

    Unknown

    ... has shown very severe limitations in predicting the regioselectivity. In comparison,. DFT-based descriptors are better suited to model the regioselectivity of cycloaddition reactions. Acknowledgements. GG thanks the Council of Scientific and Industrial. Research for a fellowship. References. 1. Winkler J D 1996 Chem. Rev.

  8. Integrated modeling of biogeochemical reactions and associated isotope fractionations at batch scale: A tool to monitor enhanced biodenitrification applications

    NARCIS (Netherlands)

    Rodriguez Escales, P.; van Breukelen, B.M.; Vidal-Gavilan, G.; Soler, A.; Folch, A.

    2014-01-01

    Enhanced in-situ biodenitrification (EIB) is a potential technology for remediating nitrate-polluted groundwater. EIB aims to create optimal biodenitrification conditions through the addition of carbon sources, enabling the autochthonous microbial community to degrade nitrate via different redox

  9. 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

  10. Biogeochemical studies on the distribution of heavy metals in the Elbe estuary

    OpenAIRE

    Ahlf, Wolfgang; Calmano, Wolfgang; Förstner, Ulrich

    1990-01-01

    [Introduction] The mixing of riverwater and seawater in an estuary is accompanied by a large number of biogeochemical and physical processes which change the distribution, partitioning and bioavailability of contaminants. Superimposed particulates may take place, which cause deviations from the theoretical mixing curve between dissolved metal ions and salinity. Seasonal fluctuations and year-to-year variations in concentrations of trace metals must be considered in characterizing the importan...

  11. 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.

  12. Coupling Between Overlying Hydrodynamics, Bioturbation, and Biogeochemical Processes Controls Metal Mobility, Bioavailability, and Toxicity in Sediments

    Science.gov (United States)

    2016-05-01

    communities, and posing ongoing threats to larger pelagic organisms by food web contamination .2 Sediment contamination is a major concern worldwide and has...structural heterogeneity, and biogeochemical processes controls contaminant mobility, bioavailability, and toxicity in sediments. American Geophysical...Controls Contaminant Mobility, Bioavailability, and Toxicity in Sediments 5a. CONTRACT NUMBER W912HQ-10-C-0024 5b. GRANT NUMBER 5c. PROGRAM ELEMENT

  13. In Situ Biogeochemical Treatment Demonstration: Lessons Learned from ESTCP Project ER 201124

    Science.gov (United States)

    2015-12-09

    source of iron for the formation of reactive iron minerals , particularly iron sulfides, the most stable of which is pyrite ( iron disulfide, FeS2...at lower levels)   Figure 3 cis-DCE degradation by iron minerals Figure 4 Biogeochemical transformation mechanisms Figure 5 Subsurface bioreactors...2008). This term also encompasses a range of technologies, from abiotic monitored natural attenuation (MNA) by reduced iron minerals (Ferrey et al

  14. Microbialites and microbial communities: Biological diversity, biogeochemical functioning, diagenetic processes, tracers of environmental changes

    OpenAIRE

    Camoin, Gilbert; Gautret, Pascale

    2006-01-01

    Editorial; This special issue is dedicated to microbialites and microbial communities and addresses their biological diversity, their biogeochemical functioning, their roles in diagenetic processes and their environmental significance. It is the logical successor of the special issue that one of us edited after the workshop on “Microbial mediation in carbonate diagenesis” which was held in Chichilianne (France) in 1997 (Camoin, G., Ed., 1999. Microbial mediation in carbonate diagenesis. Sedim...

  15. Saltwater intrusion into tidal freshwater marshes alters the biogeochemical processing of organic carbon

    OpenAIRE

    Neubauer, S. C.; Franklin, R. B.; Berrier, D. J.

    2013-01-01

    Environmental perturbations in wetlands affect the integrated plant-microbial-soil system, causing biogeochemical responses that can manifest at local to global scales. The objective of this study was to determine how saltwater intrusion affects carbon mineralization and greenhouse gas production in coastal wetlands. Working with tidal freshwater marsh soils that had experienced ~ 3.5 yr of in situ saltwater additions, we quantified changes in soil properties, measured ex...

  16. Saltwater intrusion into tidal freshwater marshes alters the biogeochemical processing of organic carbon

    OpenAIRE

    S. C. Neubauer; R. B. Franklin; D. J. Berrier

    2013-01-01

    Environmental perturbations in wetlands affect the integrated plant-microbial-soil system, causing biogeochemical responses that can manifest at local to global scales. The objective of this study was to determine how saltwater intrusion affects carbon mineralization and greenhouse gas production in coastal wetlands. Working with tidal freshwater marsh soils that had experienced roughly 3.5 yr of in situ saltwater additions, we quantified changes in soil properties, measured extracellu...

  17. 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

    Global ocean biogeochemistry models currently employed in climate change projections use highly simplified representations of pelagic food webs. These food webs do not necessarily include critical pathways by which ecosystems interact with ocean biogeochemistry and climate. Here we present a global...... 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....

  18. 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...

  19. European Biospheric Network Takes Off

    Science.gov (United States)

    Brovkin, Victor; Reick, Christian; van Bodegom, Peter

    2010-04-01

    Opening Symposium of the TERRABITES Network; Hamburg, Germany, 9-11 February 2010; The huge amount of recently acquired information about the functioning of the terrestrial biosphere and the ever increasing spatial resolution of Earth system models call for a new level of integrating efforts among biosphere modelers, developers of ecological theory, and data-gathering communities. Responding to this call, a new European network, Terrestrial Biosphere in the Earth System (TERRABITES), held its opening symposium in Germany. The meeting was organized jointly with another recently founded European network, Advancing the Integrated Monitoring of Trace Gas Exchange Between Biosphere and Atmosphere (ABBA). Almost 100 scientific contributions covered the latest advances in modeling ecophysiological and biogeochemical processes; analyses of model constraints set by measurements of water and carbon dioxide (CO2) fluxes, including carbon isotopes; and new perspectives in using remote sensing data for evaluation of global terrestrial biosphere models.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Assimilation of ocean colour data into a Biogeochemical Flux Model of the Eastern Mediterranean Sea

    Directory of Open Access Journals (Sweden)

    G. Triantafyllou

    2007-08-01

    Full Text Available An advanced multivariate sequential data assimilation system has been implemented within the framework of the European MFSTEP project to fit a three-dimensional biogeochemical model of the Eastern Mediterranean to satellite chlorophyll data from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS. The physics are described by the Princeton Ocean Model (POM while the biochemistry of the ecosystem is tackled with the Biogeochemical Flux Model (BFM. The assimilation scheme is based on the Singular Evolutive Extended Kalman (SEEK filter, in which the error statistics were parameterized by means of a suitable set of Empirical Orthogonal Functions (EOFs. To avoid spurious long-range correlations associated with the limited number of EOFs, the filter covariance matrix was given compact support through a radius of influence around every data point location. Hindcast experiments were performed for one year over 1999 and forced with ECMWF 6 h atmospheric fields. The solution of the assimilation system was evaluated against the assimilated data and the MedAtlas climatology, and by assessing the impact of the assimilation on non-observed biogeochemical processes. It is found that the assimilation of SeaWiFS data improves the overall behavior of the BFM model and efficiently removes long term biases from the model despite some difficulties during the spring bloom period. Results, however, suggest the need of subsurface data to enhance the estimation of the ecosystem variables in the deep layers.

  5. 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...

  6. An evaluation of physical and biogeochemical processes regulating perennial suboxic conditions in the water column of the Arabian Sea

    Digital Repository Service at National Institute of Oceanography (India)

    Sarma, V.V.S.S.

    that oxygen minimum zone (OMZ) in the Arabian Sea is regulated largely by physical processes in association with biogeochemical cycling of oxygen. This results in perennial suboxic conditions in the water column with no significant seasonal variability...

  7. 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.

  8. ESONET - European Seas Observatory NETwork. Network of Excellence (NoE). Periodic activity report : revision #1

    OpenAIRE

    Puillat, Ingrid; Rolin, Jean-francois; Person, Roland

    2008-01-01

    The Network of Excellence ESONET started on 1st March 2007. The kick off meeting was held in Brest on 21-22-23 March 2007. Long term monitoring of environmental processes related to ecosystem life and evolution, global changes and geohazards, is now recognized as a necessary by the scientific community. To better understand geophysical, biogeochemical, oceanographic and biological active phenomena scientists need long time series of data coming from the deep sea and the seafloor at key pro...

  9. 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

  10. Biogeochemical cycling at the aquatic-terrestrial interface is linked to parafluvial hyporheic zone inundation history

    Science.gov (United States)

    Goldman, Amy E.; Graham, Emily B.; Crump, Alex R.; Kennedy, David W.; Romero, Elvira B.; Anderson, Carolyn G.; Dana, Karl L.; Resch, Charles T.; Fredrickson, Jim K.; Stegen, James C.

    2017-09-01

    The parafluvial hyporheic zone combines the heightened biogeochemical and microbial interactions indicative of a hyporheic region with direct atmospheric/terrestrial inputs and the effects of wet-dry cycles. Therefore, understanding biogeochemical cycling and microbial interactions in this ecotone is fundamental to understanding biogeochemical cycling at the aquatic-terrestrial interface and to creating robust hydrobiogeochemical models of dynamic river corridors. We aimed to (i) characterize biogeochemical and microbial differences in the parafluvial hyporheic zone across a small spatial domain (6 lateral meters) that spans a breadth of inundation histories and (ii) examine how parafluvial hyporheic sediments respond to laboratory-simulated re-inundation. Surface sediment was collected at four elevations along transects perpendicular to flow of the Columbia River, eastern WA, USA. The sediments were inundated by the river 0, 13, 127, and 398 days prior to sampling. Spatial variation in environmental variables (organic matter, moisture, nitrate, glucose, % C, % N) and microbial communities (16S and internal transcribed spacer (ITS) rRNA gene sequencing, qPCR) were driven by differences in inundation history. Microbial respiration did not differ significantly across inundation histories prior to forced inundation in laboratory incubations. Forced inundation suppressed microbial respiration across all histories, but the degree of suppression was dramatically different between the sediments saturated and unsaturated at the time of sample collection, indicating a binary threshold response to re-inundation. We present a conceptual model in which irregular hydrologic fluctuations facilitate microbial communities adapted to local conditions and a relatively high flux of CO2. Upon rewetting, microbial communities are initially suppressed metabolically, which results in lower CO2 flux rates primarily due to suppression of fungal respiration. Following prolonged inundation

  11. 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.

  12. 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.

  13. Spallation reactions

    International Nuclear Information System (INIS)

    Cugon, J.

    1996-01-01

    Spallation reactions dominate the interactions of hadrons with nuclei in the GeV range (from ∼ 0.1 to ∼ 10 GeV). They correspond to a sometimes important ejection of light particles leaving most of the time a residue of mass commensurate with the target mass. The main features of the experimental data are briefly reviewed. The most successful theoretical model, namely the intranuclear cascade + evaporation model, is presented. Its physical content, results and possible improvements are critically discussed. Alternative approaches are shortly reviewed. (author)

  14. Nuclear reactions

    International Nuclear Information System (INIS)

    Corner, J.; Richardson, K.; Fenton, N.

    1990-01-01

    Nuclear reactions' marks a new development in the study of television as an agency of public policy debate. During the Eighties, nuclear energy became a major international issue. The disasters at Three-mile Island and Chernobyl created a global anxiety about its risks and a new sensitivity to it among politicians and journalists. This book is a case-study into documentary depictions of nuclear energy in television and video programmes and into the interpretations and responses of viewers drawn from many different occupational groupings. How are the complex and specialist arguments about benefit, risk and proof conveyed through the different conventions of commentary, interview and film sequence? What symbolic associations does the visual language of television bring to portrayals of the issue? And how do viewers make sense of various and conflicting accounts, connecting what they see and hear on the screen with their pre-existing knowledge, experience and 'civic' expectations. The authors examine some of the contrasting forms and themes which have been used by programme makers to explain and persuade, and then give a sustained analysis of the nature and sources of viewers' own accounts. 'Nuclear Reactions' inquires into the public meanings surrounding energy and the environment, spelling out in its conclusion some of the implications for future media treatments of this issue. It is also a key contribution to the international literature on 'television knowledge' and the processes of active viewing. (author)

  15. Toward a formalized account of attitudes: The Causal Attitude Network (CAN) Model

    NARCIS (Netherlands)

    Dalege, J.; Borsboom, D.; Harreveld, F. van; Berg, H. van den; Conner, M.; Maas, H.L.J. van der

    2016-01-01

    This article introduces the Causal Attitude Network (CAN) model, which conceptualizes attitudes as networks consisting of evaluative reactions and interactions between these reactions. Relevant evaluative reactions include beliefs, feelings, and behaviors toward the attitude object. Interactions

  16. Biogeochemical cycles at the sulfate-methane transition zone (SMTZ) and geochemical characteristics of the pore fluids offshore southwestern Taiwan

    Science.gov (United States)

    Hu, Ching-Yi; Frank Yang, Tsanyao; Burr, George S.; Chuang, Pei-Chuan; Chen, Hsuan-Wen; Walia, Monika; Chen, Nai-Chen; Huang, Yu-Chun; Lin, Saulwood; Wang, Yunshuen; Chung, San-Hsiung; Huang, Chin-Da; Chen, Cheng-Hong

    2017-11-01

    In this study, we used pore water dissolved inorganic carbon (DIC), SO42-, Ca2+ and Mg2+ gradients at the sulfate-methane transition zone (SMTZ) to estimate biogeochemical fluxes for cored sediments collected offshore SW Taiwan. Net DIC flux changes (ΔDIC-Prod) were applied to determine the proportion of sulfate consumption by organic matter oxidation (heterotrophic sulfate reduction) and anaerobic oxidation of methane (AOM), and to determine reliable CH4 fluxes at the SMTZ. Our results show that SO42- profiles are mainly controlled by AOM rather than heterotrophic sulfate reduction. Refinement of CH4 flux estimates enhance our understanding of methane abundance from deep carbon reservoirs to the SMTZ. Concentrations of chloride (Cl-), bromide (Br-) and iodide (I-) dissolved in pore water were used to identify potential sources that control fluid compositions and the behavior of dissolved ions. Constant Cl- concentrations throughout ∼30 m sediment suggest no influence of gas hydrates for the compositions within the core. Bromide (Br-) and Iodine (I-) concentrations increase with sediment depth. The I-/Br- ratio appears to reflect organic matter degradation. SO42- concentrations decrease with sediment depth at a constant rate, and sediment depth profiles of Br- and I- concentrations suggests diffusion as the main transport mechanism. Therefore diffusive flux calculations are reasonable. Coring sites with high CH4 fluxes are more common in the accretionary wedge, amongst thrust faults and fractures, than in the passive continental margin offshore southwestern Taiwan. AOM reactions are a major sink for CH4 passing upward through the SMTZ and prevent high methane fluxes in the water column and to the atmosphere.

  17. New HYDRUS Modules for Simulating Preferential Flow, Colloid-Facilitated Contaminant Transport, and Various Biogeochemical Processes in Soils

    Science.gov (United States)

    Simunek, J.; Sejna, M.; Jacques, D.; Langergraber, G.; Bradford, S. A.; van Genuchten, M. Th.

    2012-04-01

    We have dramatically expanded the capabilities of the HYDRUS (2D/3D) software package by developing new modules to account for processes not available in the standard HYDRUS version. These new modules include the DualPerm, C-Hitch, HP2/3, Wetland, and Unsatchem modules. The dual-permeability modeling approach of Gerke and van Genuchten [1993] simulating preferential flow and transport is implemented into the DualPerm module. Colloid transport and colloid-facilitated solute transport, the latter often observed for many contaminants, such as heavy metals, radionuclides, pharmaceuticals, pesticides, and explosives [Šimůnek et al., 2006] are implemented into the C-Hitch module. HP2 and HP3 are the two and three-dimensional alternatives of the HP1 module, currently available with HYDRUS-1D [Jacques and Šimůnek, 2005], that couple HYDRUS flow and transport routines with the generic geochemical model PHREEQC of Parkhurst and Appelo [1999]. The Wetland module includes two alternative approaches (CW2D of Langergraber and Šimůnek [2005] and CWM1 of Langergraber et al. [2009]) for modeling aerobic, anaerobic, and anoxic biogeochemical processes in natural and constructed wetlands. Finally, the Unsatchem module simulates the transport and reactions of major ions in a soil profile. Brief descriptions and an application of each module will be presented. Except for HP3, all modules simulate flow and transport processes in two-dimensional transport domains. All modules are fully supported by the HYDRUS graphical user interface. Further development of these modules, as well as of several other new modules (such as Overland), is still envisioned. Continued feedback from the research community is encouraged.

  18. Assessing biogeochemical cycling and transient storage of surface water in Eastern Siberian streams using short-term solute additions

    Science.gov (United States)

    Schade, J. D.; Seybold, E.; Drake, T. W.; Bulygina, E. B.; Bunn, A. G.; Chandra, S.; Davydov, S.; Frey, K. E.; Holmes, R. M.; Sobczak, W. V.; Spektor, V. V.; Zimov, S. A.; Zimov, N.

    2009-12-01

    Recent studies highlight the role of stream networks in the processing of nutrient and organic matter inputs from the surrounding watershed. Clear evidence exists that streams actively regulate fluxes of carbon, nitrogen, and phosphorus from upland terrestrial ecosystems to downstream aquatic environments. This is of particular interest in Arctic streams because of the potential impact of permafrost thaw due to global warming on inputs of nutrients and organic matter to small streams high in the landscape. Knowledge of functional characteristics of these stream ecosystems is paramount to our ability to predict changes in stream ecosystems as climate changes. Biogeochemical models developed by stream ecologists, specifically nutrient spiraling models, provide a set of metrics that we used to assess nutrient processing rates in several streams in the Eastern Siberian Arctic. We quantified these metrics using solute addition experiments in which nitrogen and phosphorus were added simultaneously with chloride as a conservative tracer. We focused on 5 streams, three flowing across upland yedoma soils and two floodplain streams. Yedoma streams showed higher uptake of N than P, suggesting N limitation of biological processes, with large variation between these three streams in the severity of N limitation. Floodplain streams both showed substantially higher P uptake than N uptake, indicating strong P limitation. Given these results, it is probable that these two types of streams will respond quite differently to changes in nutrient and organic matter inputs as permafrost thaws. Furthermore, uptake was strongly linked to discharge and transient storage of surface water, measured using temporal patterns of the conservative tracer, with higher nutrient uptake in low discharge, high transient storage streams. Given the possibility that both discharge and nutrient inputs will increase as permafrost thaws, longer-term nutrient enrichment experiments are needed to develop

  19. Open Markov Processes and Reaction Networks

    Science.gov (United States)

    Swistock Pollard, Blake Stephen

    2017-01-01

    We begin by defining the concept of "open" Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain "boundary" states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow…

  20. Reaction rates for reaction-diffusion kinetics on unstructured meshes.

    Science.gov (United States)

    Hellander, Stefan; Petzold, Linda

    2017-02-14

    The reaction-diffusion master equation is a stochastic model often utilized in the study of biochemical reaction networks in living cells. It is applied when the spatial distribution of molecules is important to the dynamics of the system. A viable approach to resolve the complex geometry of cells accurately is to discretize space with an unstructured mesh. Diffusion is modeled as discrete jumps between nodes on the mesh, and the diffusion jump rates can be obtained through a discretization of the diffusion equation on the mesh. Reactions can occur when molecules occupy the same voxel. In this paper, we develop a method for computing accurate reaction rates between molecules occupying the same voxel in an unstructured mesh. For large voxels, these rates are known to be well approximated by the reaction rates derived by Collins and Kimball, but as the mesh is refined, no analytical expression for the rates exists. We reduce the problem of computing accurate reaction rates to a pure preprocessing step, depending only on the mesh and not on the model parameters, and we devise an efficient numerical scheme to estimate them to high accuracy. We show in several numerical examples that as we refine the mesh, the results obtained with the reaction-diffusion master equation approach those of a more fine-grained Smoluchowski particle-tracking model.

  1. 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.

  2. 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

  3. 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 < 20 kyr. The PETM provides a case study of the impacts of rapid global warming on the Earth system, including both 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

  4. Can spectroscopic analysis improve our understanding of biogeochemical processes in agricultural streams?

    Science.gov (United States)

    Bieroza, Magdalena; Heathwaite, Ann Louise

    2015-04-01

    In agricultural catchments diffuse fluxes of nutrients, mainly nitrogen (N) and phosphorus (P) from arable land and livestock are responsible for pollution of receiving waters and their eutrophication. Organic matter (OM) can play an important role in mediating a range of biogeochemical processes controlling diffuse pollution in streams and at their interface with surrounding land in the riparian and hyporheic zones. Thus, a holistic and simultaneous monitoring of N, P and OM fractions can help to improve our understanding of biogeochemical functioning of agricultural streams. In this study we build on intensive in situ monitoring of diffuse pollution in a small agricultural groundwater-fed stream in NW England carried out since 2009. The in situ monitoring unit captures high-frequency (15 minutes to hourly) responses of water quality parameters including total phosphorus, total reactive phosphorus and nitrate-nitrogen to changing flow conditions. For two consecutive hydrological years we have carried out additional spectroscopic water analyses to characterise organic matter components and their interactions with nutrient fractions. Automated and grab water samples have been analysed using ultraviolet-visible (UV-Vis) absorbance and excitation-emission (EEM) fluorescence spectroscopy. In addition, a tryptophan sensor was trialled to capture in situ fluorescence dynamics. Our paper evaluates patterns in nutrient and OM responses to baseflow and storm flow conditions and provides an assessment of storage-related changes of automated samples and temperature and turbidity effects on in situ tryptophan measurements. The paper shows the value of spectroscopic measurements to understand biogeochemical and hydrological nutrient dynamics and quantifies analytical uncertainty associated with both laboratory-based and in situ spectroscopic measurements.

  5. 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

  6. 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