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Sample records for intracellular water dynamics

  1. Collective Dynamics of Intracellular Water in Living Cells

    International Nuclear Information System (INIS)

    Orecchini, A; Sebastiani, F; Paciaroni, A; Petrillo, C; Sacchetti, F; Jasnin, M; Francesco, A De; Zaccai, G; Moulin, M; Haertlein, M

    2012-01-01

    Water dynamics plays a fundamental role for the fulfillment of biological functions in living organisms. Decades of hydrated protein powder studies have revealed the peculiar dynamical properties of hydration water with respect to pure water, due to close coupling interactions with the macromolecule. In such a framework, we have studied coherent collective dynamics in protein and DNA hydration water. State-of-the-art neutron instrumentation has allowed us to observe the propagation of coherent density fluctuations within the hydration shell of the biomolecules. The corresponding dispersion curves resulted to be only slightly affected by the coupling with the macromolecules. Nevertheless, the effects of the interaction appeared as a marked increase of the mode damping factors, which suggested a destructuring of the water hydrogen-bond network. Such results were interpreted as the signature of a 'glassy' dynamical character of macromolecule hydration water, in agreement with indications from measurements of the density of vibrational states. Extending the investigations to living organisms at physiological conditions, we present here an in-vivo study of collective dynamics of intracellular water in Escherichia coli cells. The cells and water were fully deuterated to minimise the incoherent neutron scattering background. The water dynamics observed in the living cells is discussed in terms of the dynamics of pure bulk water and that of hydration water measured in powder samples.

  2. Tight Coupling of Metabolic Oscillations and Intracellular Water Dynamics in Saccharomyces cerevisiae

    DEFF Research Database (Denmark)

    Thoke, Henrik Seir; Tobiesen, Asger; Brewer, Jonathan R.

    2015-01-01

    We detected very strong coupling between the oscillating concentration of ATP and the dynamics of intracellular water during glycolysis in Saccharomyces cerevisiae. Our results indicate that: i) dipolar relaxation of intracellular water is heterogeneous within the cell and different from dilute...... conditions, ii) water dipolar relaxation oscillates with glycolysis and in phase with ATP concentration, iii) this phenomenon is scale-invariant from the subcellular to the ensemble of synchronized cells and, iv) the periodicity of both glycolytic oscillations and dipolar relaxation are equally affected by D...

  3. Dynamics of intracellular information decoding

    International Nuclear Information System (INIS)

    Kobayashi, Tetsuya J; Kamimura, Atsushi

    2011-01-01

    A variety of cellular functions are robust even to substantial intrinsic and extrinsic noise in intracellular reactions and the environment that could be strong enough to impair or limit them. In particular, of substantial importance is cellular decision-making in which a cell chooses a fate or behavior on the basis of information conveyed in noisy external signals. For robust decoding, the crucial step is filtering out the noise inevitably added during information transmission. As a minimal and optimal implementation of such an information decoding process, the autocatalytic phosphorylation and autocatalytic dephosphorylation (aPadP) cycle was recently proposed. Here, we analyze the dynamical properties of the aPadP cycle in detail. We describe the dynamical roles of the stationary and short-term responses in determining the efficiency of information decoding and clarify the optimality of the threshold value of the stationary response and its information-theoretical meaning. Furthermore, we investigate the robustness of the aPadP cycle against the receptor inactivation time and intrinsic noise. Finally, we discuss the relationship among information decoding with information-dependent actions, bet-hedging and network modularity

  4. Dynamics of intracellular information decoding.

    Science.gov (United States)

    Kobayashi, Tetsuya J; Kamimura, Atsushi

    2011-10-01

    A variety of cellular functions are robust even to substantial intrinsic and extrinsic noise in intracellular reactions and the environment that could be strong enough to impair or limit them. In particular, of substantial importance is cellular decision-making in which a cell chooses a fate or behavior on the basis of information conveyed in noisy external signals. For robust decoding, the crucial step is filtering out the noise inevitably added during information transmission. As a minimal and optimal implementation of such an information decoding process, the autocatalytic phosphorylation and autocatalytic dephosphorylation (aPadP) cycle was recently proposed. Here, we analyze the dynamical properties of the aPadP cycle in detail. We describe the dynamical roles of the stationary and short-term responses in determining the efficiency of information decoding and clarify the optimality of the threshold value of the stationary response and its information-theoretical meaning. Furthermore, we investigate the robustness of the aPadP cycle against the receptor inactivation time and intrinsic noise. Finally, we discuss the relationship among information decoding with information-dependent actions, bet-hedging and network modularity.

  5. Intracellular mechanisms of solar water disinfection

    Science.gov (United States)

    Castro-Alférez, María; Polo-López, María Inmaculada; Fernández-Ibáñez, Pilar

    2016-12-01

    Solar water disinfection (SODIS) is a zero-cost intervention measure to disinfect drinking water in areas of poor access to improved water sources, used by more than 6 million people in the world. The bactericidal action of solar radiation in water has been widely proven, nevertheless the causes for this remain still unclear. Scientific literature points out that generation of reactive oxygen species (ROS) inside microorganisms promoted by solar light absorption is the main reason. For the first time, this work reports on the experimental measurement of accumulated intracellular ROS in E. coli during solar irradiation. For this experimental achievement, a modified protocol based on the fluorescent probe dichlorodihydrofluorescein diacetate (DCFH-DA), widely used for oxidative stress in eukaryotic cells, has been tested and validated for E. coli. Our results demonstrate that ROS and their accumulated oxidative damages at intracellular level are key in solar water disinfection.

  6. Dynamics of gradient formation by intracellular shuttling

    Energy Technology Data Exchange (ETDEWEB)

    Berezhkovskii, Alexander M. [Mathematical and Statistical Computing Laboratory, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Bethesda, Maryland 20892 (United States); Shvartsman, Stanislav Y. [Department of Chemical and Biological Engineering and Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, New Jersey 08544 (United States)

    2015-08-21

    A number of important cellular functions rely on the formation of intracellular protein concentration gradients. Experimental studies discovered a number of mechanisms for the formation of such gradients. One of the mechanisms relies on the intracellular shuttling of a protein that interconverts between the two states with different diffusivities, under the action of two enzymes, one of which is localized to the plasma membrane, whereas the second is uniformly distributed in the cytoplasm. Recent work reported an analytical solution for the steady state gradient in this mechanism, obtained in the framework of a one-dimensional reaction-diffusion model. Here, we study the dynamics in this model and derive analytical expressions for the Laplace transforms of the time-dependent concentration profiles in terms of elementary transcendental functions. Inverting these transforms numerically, one can obtain time-dependent concentration profiles of the two forms of the protein.

  7. CONTRIBUTIONS OF INTRACELLULAR IONS TO Kv CHANNEL VOLTAGE SENSOR DYNAMICS.

    Directory of Open Access Journals (Sweden)

    Samuel eGoodchild

    2012-06-01

    Full Text Available Voltage sensing domains of Kv channels control ionic conductance through coupling of the movement of charged residues in the S4 segment to conformational changes at the cytoplasmic region of the pore domain, that allow K+ ions to flow. Conformational transitions within the voltage sensing domain caused by changes in the applied voltage across the membrane field are coupled to the conducting pore region and the gating of ionic conductance. However, several other factors not directly linked to the voltage dependent movement of charged residues within the voltage sensor impact the dynamics of the voltage sensor, such as inactivation, ionic conductance, intracellular ion identity and block of the channel by intracellular ligands. The effect of intracellular ions on voltage sensor dynamics is of importance in the interpretation of gating current measurements and the physiology of pore/voltage sensor coupling. There is a significant amount of variability in the reported kinetics of voltage sensor deactivation kinetics of Kv channels attributed to different mechanisms such as open state stabilization, immobilization and relaxation processes of the voltage sensor. Here we separate these factors and focus on the causal role that intracellular ions can play in allosterically modulating the dynamics of Kv voltage sensor deactivation kinetics. These considerations are of critical importance in understanding the molecular determinants of the complete channel gating cycle from activation to deactivation.

  8. Estimating the biophysical properties of neurons with intracellular calcium dynamics.

    Science.gov (United States)

    Ye, Jingxin; Rozdeba, Paul J; Morone, Uriel I; Daou, Arij; Abarbanel, Henry D I

    2014-06-01

    We investigate the dynamics of a conductance-based neuron model coupled to a model of intracellular calcium uptake and release by the endoplasmic reticulum. The intracellular calcium dynamics occur on a time scale that is orders of magnitude slower than voltage spiking behavior. Coupling these mechanisms sets the stage for the appearance of chaotic dynamics, which we observe within certain ranges of model parameter values. We then explore the question of whether one can, using observed voltage data alone, estimate the states and parameters of the voltage plus calcium (V+Ca) dynamics model. We find the answer is negative. Indeed, we show that voltage plus another observed quantity must be known to allow the estimation to be accurate. We show that observing both the voltage time course V(t) and the intracellular Ca time course will permit accurate estimation, and from the estimated model state, accurate prediction after observations are completed. This sets the stage for how one will be able to use a more detailed model of V+Ca dynamics in neuron activity in the analysis of experimental data on individual neurons as well as functional networks in which the nodes (neurons) have these biophysical properties.

  9. Cell fate reprogramming by control of intracellular network dynamics

    Science.gov (United States)

    Zanudo, Jorge G. T.; Albert, Reka

    Identifying control strategies for biological networks is paramount for practical applications that involve reprogramming a cell's fate, such as disease therapeutics and stem cell reprogramming. Although the topic of controlling the dynamics of a system has a long history in control theory, most of this work is not directly applicable to intracellular networks. Here we present a network control method that integrates the structural and functional information available for intracellular networks to predict control targets. Formulated in a logical dynamic scheme, our control method takes advantage of certain function-dependent network components and their relation to steady states in order to identify control targets, which are guaranteed to drive any initial state to the target state with 100% effectiveness and need to be applied only transiently for the system to reach and stay in the desired state. We illustrate our method's potential to find intervention targets for cancer treatment and cell differentiation by applying it to a leukemia signaling network and to the network controlling the differentiation of T cells. We find that the predicted control targets are effective in a broad dynamic framework. Moreover, several of the predicted interventions are supported by experiments. This work was supported by NSF Grant PHY 1205840.

  10. Protein kinase A (PKA) phosphorylation of Na+/K+-ATPase opens intracellular C-terminal water pathway leading to third Na+-binding site in molecular dynamics simulations

    DEFF Research Database (Denmark)

    Poulsen, Hanne; Nissen, Poul; Mouritsen, Ole G.

    2012-01-01

    -atom Molecular Dynamics (MD) simulations to investigate the structural consequences of phosphorylating the Na+/K+- ATPase (NKA) residue S936, which is the best characterized phosphorylation site in NKA, targeted in vivo by Protein Kinase A (PKA) (1-3). The MD simulations suggest that S936 phosphorylation opens......Phosphorylation is one of the major mechanisms for posttranscriptional modification of proteins. The addition of a compact, negatively charged moiety to a protein can significantly change its function and localization by affecting its structure and interaction network. We have used all...... a C-terminal hydrated pathway leading to D926, a transmembrane residue proposed to form part of the third sodium ion-binding site (4). Simulations of a S936E mutant form, for which only subtle effects are observed when expressed in Xenopus oocytes and studied with electrophysiology, does not mimic...

  11. Distributed and dynamic intracellular organization of extracellular information.

    Science.gov (United States)

    Granados, Alejandro A; Pietsch, Julian M J; Cepeda-Humerez, Sarah A; Farquhar, Iseabail L; Tkačik, Gašper; Swain, Peter S

    2018-06-05

    Although cells respond specifically to environments, how environmental identity is encoded intracellularly is not understood. Here, we study this organization of information in budding yeast by estimating the mutual information between environmental transitions and the dynamics of nuclear translocation for 10 transcription factors. Our method of estimation is general, scalable, and based on decoding from single cells. The dynamics of the transcription factors are necessary to encode the highest amounts of extracellular information, and we show that information is transduced through two channels: Generalists (Msn2/4, Tod6 and Dot6, Maf1, and Sfp1) can encode the nature of multiple stresses, but only if stress is high; specialists (Hog1, Yap1, and Mig1/2) encode one particular stress, but do so more quickly and for a wider range of magnitudes. In particular, Dot6 encodes almost as much information as Msn2, the master regulator of the environmental stress response. Each transcription factor reports differently, and it is only their collective behavior that distinguishes between multiple environmental states. Changes in the dynamics of the localization of transcription factors thus constitute a precise, distributed internal representation of extracellular change. We predict that such multidimensional representations are common in cellular decision-making.

  12. Monitoring intracellular oxidative events using dynamic spectral unmixing microscopy

    Science.gov (United States)

    There is increasing interest in using live-cell imaging to monitor not just individual intracellular endpoints, but to investigate the interplay between multiple molecular events as they unfold in real time within the cell. A major impediment to simultaneous acquisition of multip...

  13. Dynamics of postirradiation intracellular cysteine and aspartic proteinases profiles in proliferating and nonproliferating mammalian cells

    International Nuclear Information System (INIS)

    Korbelik, M.; Osmak, M.; Suhar, A.; Turk, V.; Skrk, J.

    1990-01-01

    Dynamics of postirradiation intracellular cysteine and aspartic proteinases profiles were examined in proliferating and nonproliferating Chinese hamster fibroblasts (V 79). The results show that there are significant alterations in cysteine and aspartic intracellular proteinases activity already in the early postirradiation period, which are different in proliferating and nonproliferating cells. Irradiation of the cells examined to low doses and up to 15 Gy induced an increase in cysteine proteinases activity in the early postexposure period, while at higher irradiation doses applied, the activity of these proteinases was decreased. These observations suggest that intracellular proteinases are actively participating in process involving recovery from radiation injury or cell killing. (orig.) [de

  14. The intracellular cholesterol landscape: dynamic integrator of the immune response

    Science.gov (United States)

    Fessler, Michael B.

    2016-01-01

    Cholesterol has typically been considered an exogenous, disease-related factor in immunity; however, recent literature suggests that a paradigm shift is in order. Sterols are now recognized to ligate several immune receptors. Altered flux through the mevalonic acid synthesis pathway also appears to be a required event in the antiviral interferon response of macrophages and in the activation, proliferation, and differentiation of T cells. In this review, evidence is discussed that suggests an intrinsic, ‘professional’ role for sterols and oxysterols in macrophage and T cell immunity. Host defense may have been the original selection pressure behind the development of mechanisms for intracellular cholesterol homeostasis. Functional coupling between sterol metabolism and immunity has fundamental implications for health and disease. PMID:27692616

  15. Intracellular Transport and Kinesin Superfamily Proteins: Structure, Function and Dynamics

    Science.gov (United States)

    Hirokawa, N.; Takemura, R.

    Using various molecular cell biological and molecular genetic approaches, we identified kinesin superfamily proteins (KIFs) and characterized their significant functions in intracellular transport, which is fundamental for cellular morphogenesis, functioning, and survival. We showed that KIFs not only transport various membranous organelles, proteins complexes and mRNAs fundamental for cellular functions but also play significant roles in higher brain functions such as memory and learning, determination of important developmental processes such as left-right asymmetry formation and brain wiring. We also elucidated that KIFs recognize and bind to their specific cargoes using scaffolding or adaptor protein complexes. Concerning the mechanism of motility, we discovered the simplest unique monomeric motor KIF1A and determined by molecular biophysics, cryoelectron microscopy and X-ray crystallography that KIF1A can move on a microtubule processively as a monomer by biased Brownian motion and by hydolyzing ATP.

  16. Dynamics of an HBV/HCV infection model with intracellular delay and cell proliferation

    Science.gov (United States)

    Zhang, Fengqin; Li, Jianquan; Zheng, Chongwu; Wang, Lin

    2017-01-01

    A new mathematical model of hepatitis B/C virus (HBV/HCV) infection which incorporates the proliferation of healthy hepatocyte cells and the latent period of infected hepatocyte cells is proposed and studied. The dynamics is analyzed via Pontryagin's method and a newly proposed alternative geometric stability switch criterion. Sharp conditions ensuring stability of the infection persistent equilibrium are derived by applying Pontryagin's method. Using the intracellular delay as the bifurcation parameter and applying an alternative geometric stability switch criterion, we show that the HBV/HCV infection model undergoes stability switches. Furthermore, numerical simulations illustrate that the intracellular delay can induce complex dynamics such as persistence bubbles and chaos.

  17. Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfaces.

    Science.gov (United States)

    Présent, Romain M; Rotureau, Elise; Billard, Patrick; Pagnout, Christophe; Sohm, Bénédicte; Flayac, Justine; Gley, Renaud; Pinheiro, José P; Duval, Jérôme F L

    2017-11-08

    Genetically engineered microorganisms are alternatives to physicochemical methods for remediation of metal-contaminated aquifers due to their remarkable bioaccumulation capacities. The design of such biosystems would benefit from the elaboration of a sound quantitative connection between performance in terms of metal removal from aqueous solution and dynamics of the multiscale processes leading to metal biouptake. In this work, this elaboration is reported for Escherichia coli cells modified to overexpress intracellular metallothionein (MTc), a strong proteinaceous metal chelator. Depletion kinetics of Cd(ii) from bulk solution following biouptake and intracellular accumulation is addressed as a function of cell volume fraction using electroanalytical probes and ligand exchange-based analyses. It is shown that metal biouptake in the absence and presence of MTc is successfully interpreted on the basis of a formalism recently developed for metal partitioning dynamics at biointerfaces with integration of intracellular metal speciation. The analysis demonstrates how fast sequestration of metals by intracellular MTc bypasses metal excretion (efflux) and enhances the rate of metal depletion to an extent such that complete removal is achieved at sufficiently large cell volume fractions. The magnitude of the stability constant of nanoparticulate metal-MTc complexes, as derived from refined analysis of macroscopic bulk metal depletion data, is further confirmed by independent electrochemical measurement of metal binding by purified MTc extracts.

  18. Picosecond orientational dynamics of water in living cells.

    Science.gov (United States)

    Tros, Martijn; Zheng, Linli; Hunger, Johannes; Bonn, Mischa; Bonn, Daniel; Smits, Gertien J; Woutersen, Sander

    2017-10-12

    Cells are extremely crowded, and a central question in biology is how this affects the intracellular water. Here, we use ultrafast vibrational spectroscopy and dielectric-relaxation spectroscopy to observe the random orientational motion of water molecules inside living cells of three prototypical organisms: Escherichia coli, Saccharomyces cerevisiae (yeast), and spores of Bacillus subtilis. In all three organisms, most of the intracellular water exhibits the same random orientational motion as neat water (characteristic time constants ~9 and ~2 ps for the first-order and second-order orientational correlation functions), whereas a smaller fraction exhibits slower orientational dynamics. The fraction of slow intracellular water varies between organisms, ranging from ~20% in E. coli to ~45% in B. subtilis spores. Comparison with the water dynamics observed in solutions mimicking the chemical composition of (parts of) the cytosol shows that the slow water is bound mostly to proteins, and to a lesser extent to other biomolecules and ions.The cytoplasm's crowdedness leads one to expect that cell water is different from bulk water. By measuring the rotational motion of water molecules in living cells, Tros et al. find that apart from a small fraction of water solvating biomolecules, cell water has the same dynamics as bulk water.

  19. The Living Cell as a Multi-agent Organisation: A Compositional Organisation Model of Intracellular Dynamics

    Science.gov (United States)

    Jonker, C. M.; Snoep, J. L.; Treur, J.; Westerhoff, H. V.; Wijngaards, W. C. A.

    Within the areas of Computational Organisation Theory and Artificial Intelligence, techniques have been developed to simulate and analyse dynamics within organisations in society. Usually these modelling techniques are applied to factories and to the internal organisation of their process flows, thus obtaining models of complex organisations at various levels of aggregation. The dynamics in living cells are often interpreted in terms of well-organised processes, a bacterium being considered a (micro)factory. This suggests that organisation modelling techniques may also benefit their analysis. Using the example of Escherichia coli it is shown how indeed agent-based organisational modelling techniques can be used to simulate and analyse E.coli's intracellular dynamics. Exploiting the abstraction levels entailed by this perspective, a concise model is obtained that is readily simulated and analysed at the various levels of aggregation, yet shows the cell's essential dynamic patterns.

  20. Detection of Metabolic Fluxes of O and H Atoms into Intracellular Water in Mammalian Cells

    Science.gov (United States)

    Kreuzer, Helen W.; Quaroni, Luca; Podlesak, David W.; Zlateva, Theodora; Bollinger, Nikki; McAllister, Aaron; Lott, Michael J.; Hegg, Eric L.

    2012-01-01

    Metabolic processes result in the release and exchange of H and O atoms from organic material as well as some inorganic salts and gases. These fluxes of H and O atoms into intracellular water result in an isotopic gradient that can be measured experimentally. Using isotope ratio mass spectroscopy, we revealed that slightly over 50% of the H and O atoms in the intracellular water of exponentially-growing cultured Rat-1 fibroblasts were isotopically distinct from growth medium water. We then employed infrared spectromicroscopy to detect in real time the flux of H atoms in these same cells. Importantly, both of these techniques indicate that the H and O fluxes are dependent on metabolic processes; cells that are in lag phase or are quiescent exhibit a much smaller flux. In addition, water extracted from the muscle tissue of rats contained a population of H and O atoms that were isotopically distinct from body water, consistent with the results obtained using the cultured Rat-1 fibroblasts. Together these data demonstrate that metabolic processes produce fluxes of H and O atoms into intracellular water, and that these fluxes can be detected and measured in both cultured mammalian cells and in mammalian tissue. PMID:22848359

  1. Light-induced dynamic structural color by intracellular 3D photonic crystals in brown algae.

    Science.gov (United States)

    Lopez-Garcia, Martin; Masters, Nathan; O'Brien, Heath E; Lennon, Joseph; Atkinson, George; Cryan, Martin J; Oulton, Ruth; Whitney, Heather M

    2018-04-01

    Natural photonic crystals are responsible for strong reflectance at selective wavelengths in different natural systems. We demonstrate that intracellular opal-like photonic crystals formed from lipids within photosynthetic cells produce vivid structural color in the alga Cystoseira tamariscifolia . The reflectance of the opaline vesicles is dynamically responsive to environmental illumination. The structural color is present in low light-adapted samples, whereas higher light levels produce a slow disappearance of the structural color such that it eventually vanishes completely. Once returned to low-light conditions, the color re-emerges. Our results suggest that these complex intracellular natural photonic crystals are responsive to environmental conditions, changing their packing structure reversibly, and have the potential to manipulate light for roles beyond visual signaling.

  2. Change detection in the dynamics of an intracellular protein synthesis model using nonlinear Kalman filtering.

    Science.gov (United States)

    Rigatos, Gerasimos G; Rigatou, Efthymia G; Djida, Jean Daniel

    2015-10-01

    A method for early diagnosis of parametric changes in intracellular protein synthesis models (e.g. the p53 protein - mdm2 inhibitor model) is developed with the use of a nonlinear Kalman Filtering approach (Derivative-free nonlinear Kalman Filter) and of statistical change detection methods. The intracellular protein synthesis dynamic model is described by a set of coupled nonlinear differential equations. It is shown that such a dynamical system satisfies differential flatness properties and this allows to transform it, through a change of variables (diffeomorphism), to the so-called linear canonical form. For the linearized equivalent of the dynamical system, state estimation can be performed using the Kalman Filter recursion. Moreover, by applying an inverse transformation based on the previous diffeomorphism it becomes also possible to obtain estimates of the state variables of the initial nonlinear model. By comparing the output of the Kalman Filter (which is assumed to correspond to the undistorted dynamical model) with measurements obtained from the monitored protein synthesis system, a sequence of differences (residuals) is obtained. The statistical processing of the residuals with the use of x2 change detection tests, can provide indication within specific confidence intervals about parametric changes in the considered biological system and consequently indications about the appearance of specific diseases (e.g. malignancies).

  3. Tissue architecture and function: dynamic reciprocity via extra- and intra-cellular matrices

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Ren; Boudreau, Aaron; Bissell, Mina J

    2008-12-23

    Mammary gland development, functional differentiation, and homeostasis are orchestrated and sustained by a balance of biochemical and biophysical cues from the organ's microenvironment. The three-dimensional microenvironment of the mammary gland, predominantly 'encoded' by a collaboration between the extracellular matrix (ECM), hormones, and growth factors, sends signals from ECM receptors through the cytoskeletal intracellular matrix to nuclear and chromatin structures resulting in gene expression; the ECM in turn is regulated and remodeled by signals from the nucleus. In this chapter, we discuss how coordinated ECM deposition and remodeling is necessary for mammary gland development, how the ECM provides structural and biochemical cues necessary for tissue-specific function, and the role of the cytoskeleton in mediating the extra - to intracellular dialogue occurring between the nucleus and the microenvironment. When operating normally, the cytoskeletal-mediated dynamic and reciprocal integration of tissue architecture and function directs mammary gland development, tissue polarity, and ultimately, tissue-specific gene expression. Cancer occurs when these dynamic interactions go awry for an extended time.

  4. 3D Spatially Resolved Models of the Intracellular Dynamics of the Hepatitis C Genome Replication Cycle

    KAUST Repository

    Knodel, Markus

    2017-10-02

    Mathematical models of virus dynamics have not previously acknowledged spatial resolution at the intracellular level despite substantial arguments that favor the consideration of intracellular spatial dependence. The replication of the hepatitis C virus (HCV) viral RNA (vRNA) occurs within special replication complexes formed from membranes derived from endoplasmatic reticulum (ER). These regions, termed membranous webs, are generated primarily through specific interactions between nonstructural virus-encoded proteins (NSPs) and host cellular factors. The NSPs are responsible for the replication of the vRNA and their movement is restricted to the ER surface. Therefore, in this study we developed fully spatio-temporal resolved models of the vRNA replication cycle of HCV. Our simulations are performed upon realistic reconstructed cell structures-namely the ER surface and the membranous webs-based on data derived from immunostained cells replicating HCV vRNA. We visualized 3D simulations that reproduced dynamics resulting from interplay of the different components of our models (vRNA, NSPs, and a host factor), and we present an evaluation of the concentrations for the components within different regions of the cell. Thus far, our model is restricted to an internal portion of a hepatocyte and is qualitative more than quantitative. For a quantitative adaption to complete cells, various additional parameters will have to be determined through further in vitro cell biology experiments, which can be stimulated by the results deccribed in the present study.

  5. Quantification of the Intracellular Life Time of Water Molecules to Measure Transport Rates of Human Aquaglyceroporins.

    Science.gov (United States)

    Palmgren, Madelene; Hernebring, Malin; Eriksson, Stefanie; Elbing, Karin; Geijer, Cecilia; Lasič, Samo; Dahl, Peter; Hansen, Jesper S; Topgaard, Daniel; Lindkvist-Petersson, Karin

    2017-12-01

    Orthodox aquaporins are transmembrane channel proteins that facilitate rapid diffusion of water, while aquaglyceroporins facilitate the diffusion of small uncharged molecules such as glycerol and arsenic trioxide. Aquaglyceroporins play important roles in human physiology, in particular for glycerol metabolism and arsenic detoxification. We have developed a unique system applying the strain of the yeast Pichia pastoris, where the endogenous aquaporins/aquaglyceroporins have been removed and human aquaglyceroporins AQP3, AQP7, and AQP9 are recombinantly expressed enabling comparative permeability measurements between the expressed proteins. Using a newly established Nuclear Magnetic Resonance approach based on measurement of the intracellular life time of water, we propose that human aquaglyceroporins are poor facilitators of water and that the water transport efficiency is similar to that of passive diffusion across native cell membranes. This is distinctly different from glycerol and arsenic trioxide, where high glycerol transport efficiency was recorded.

  6. Control of local intracellular calcium concentration with dynamic-clamp controlled 2-photon uncaging.

    Directory of Open Access Journals (Sweden)

    Erwin Idoux

    Full Text Available The variations of the intracellular concentration of calcium ion ([Ca(2+](i are at the heart of intracellular signaling, and their imaging is therefore of enormous interest. However, passive [Ca(2+](i imaging provides no control over these variations, meaning that a full exploration of the functional consequences of [Ca(2+](i changes is difficult to attain. The tools designed so far to modify [Ca(2+](i, even qualitatively, suffer drawbacks that undermine their widespread use. Here, we describe an electro-optical technique to quantitatively set [Ca(2+](i, in real time and with sub-cellular resolution, using two-photon Ca(2+ uncaging and dynamic-clamp. We experimentally demonstrate, on neurons from acute olfactory bulb slices of Long Evans rats, various capabilities of this technique previously difficult to achieve, such as the independent control of the membrane potential and [Ca(2+](i variations, the functional knocking-in of user-defined virtual voltage-dependent Ca(2+ channels, and the standardization of [Ca(2+](i patterns across different cells. Our goal is to lay the groundwork for this technique and establish it as a new and versatile tool for the study of cell signaling.

  7. A Gold Nanoparticle Bio-Optical Transponder to Dynamically Monitor Intracellular pH.

    Science.gov (United States)

    Carnevale, Kate J F; Riskowski, Ryan A; Strouse, Geoffrey F

    2018-06-13

    A pH-sensitive bio-optical transponder (pH-BOT) capable of simultaneously reporting the timing of intracellular DNA cargo release from a gold nanoparticle (AuNP) and the evolving intracellular pH (pH i) during endosomal maturation is demonstrated. The pH-BOT is designed with a triple-dye-labeled duplex DNA appended to a 6.6 nm AuNP, utilizing pH-responsive fluorescein paired with DyLight405 as a surface energy transfer (SET) coupled dye pair to ratiometrically report the pH at and after cargo release. A non-SET-coupled dye, DyLight 700, is used to provide dynamic tracking throughout the experiment. The pH-BOT beacon of the cargo uptake, release, and processing was visualized using live-cell confocal fluorescent microscopy in Chinese hamster ovary cells, and it was observed that while maturation of endosomes carrying pH-BOT is slowed significantly, the pH-BOT is distributed throughout the endolysosomal system while remaining at pH ∼6. This observed decoupling of endosomal maturation from acidification lends support to those models that propose that pH alone is not sufficient to explain endosomal maturation and may enable greater insight into our understanding of the fundamental processes of biology.

  8. DMPD: Intracellular DNA sensors in immunity. [Dynamic Macrophage Pathway CSML Database

    Lifescience Database Archive (English)

    Full Text Available 18573338 Intracellular DNA sensors in immunity. Takeshita F, Ishii KJ. Curr Opin Im...munol. 2008 Aug;20(4):383-8. Epub 2008 Jun 23. (.png) (.svg) (.html) (.csml) Show Intracellular DNA sensors ...in immunity. PubmedID 18573338 Title Intracellular DNA sensors in immunity. Authors Takeshita F, Ishii KJ. P

  9. DMPD: NOD-like receptors (NLRs): bona fide intracellular microbial sensors. [Dynamic Macrophage Pathway CSML Database

    Lifescience Database Archive (English)

    Full Text Available 18585455 NOD-like receptors (NLRs): bona fide intracellular microbial sensors. Shaw...tml) (.csml) Show NOD-like receptors (NLRs): bona fide intracellular microbial sensors. PubmedID 18585455 Ti...tle NOD-like receptors (NLRs): bona fide intracellular microbial sensors. Authors

  10. Intracellular water exchange for measuring the dry mass, water mass and changes in chemical composition of living cells.

    Directory of Open Access Journals (Sweden)

    Francisco Feijó Delgado

    Full Text Available We present a method for direct non-optical quantification of dry mass, dry density and water mass of single living cells in suspension. Dry mass and dry density are obtained simultaneously by measuring a cell's buoyant mass sequentially in an H2O-based fluid and a D2O-based fluid. Rapid exchange of intracellular H2O for D2O renders the cell's water content neutrally buoyant in both measurements, and thus the paired measurements yield the mass and density of the cell's dry material alone. Utilizing this same property of rapid water exchange, we also demonstrate the quantification of intracellular water mass. In a population of E. coli, we paired these measurements to estimate the percent dry weight by mass and volume. We then focused on cellular dry density - the average density of all cellular biomolecules, weighted by their relative abundances. Given that densities vary across biomolecule types (RNA, DNA, protein, we investigated whether we could detect changes in biomolecular composition in bacteria, fungi, and mammalian cells. In E. coli, and S. cerevisiae, dry density increases from stationary to exponential phase, consistent with previously known increases in the RNA/protein ratio from up-regulated ribosome production. For mammalian cells, changes in growth conditions cause substantial shifts in dry density, suggesting concurrent changes in the protein, nucleic acid and lipid content of the cell.

  11. Intracellular Water Exchange for Measuring the Dry Mass, Water Mass and Changes in Chemical Composition of Living Cells

    Science.gov (United States)

    Hecht, Vivian C.; Son, Sungmin; Li, Yingzhong; Knudsen, Scott M.; Olcum, Selim; Higgins, John M.; Chen, Jianzhu; Grover, William H.; Manalis, Scott R.

    2013-01-01

    We present a method for direct non-optical quantification of dry mass, dry density and water mass of single living cells in suspension. Dry mass and dry density are obtained simultaneously by measuring a cell’s buoyant mass sequentially in an H2O-based fluid and a D2O-based fluid. Rapid exchange of intracellular H2O for D2O renders the cell’s water content neutrally buoyant in both measurements, and thus the paired measurements yield the mass and density of the cell’s dry material alone. Utilizing this same property of rapid water exchange, we also demonstrate the quantification of intracellular water mass. In a population of E. coli, we paired these measurements to estimate the percent dry weight by mass and volume. We then focused on cellular dry density – the average density of all cellular biomolecules, weighted by their relative abundances. Given that densities vary across biomolecule types (RNA, DNA, protein), we investigated whether we could detect changes in biomolecular composition in bacteria, fungi, and mammalian cells. In E. coli, and S. cerevisiae, dry density increases from stationary to exponential phase, consistent with previously known increases in the RNA/protein ratio from up-regulated ribosome production. For mammalian cells, changes in growth conditions cause substantial shifts in dry density, suggesting concurrent changes in the protein, nucleic acid and lipid content of the cell. PMID:23844039

  12. Intracellular water distribution and aging as examined by X-ray microanalysis

    International Nuclear Information System (INIS)

    von Zglinicki, T.

    1988-01-01

    The results reviewed here demonstrate that 1. the distribution of dry mass as observed in frozen-dried cryosections might be used as an unbiased measure of intracellular dry mass resp. water distributions in the tissue in vivo and 2. the well-known loss of water from cells during aging is solely due to a water loss from mitochondria without changes in the water content of all other components of the cell in the case of rat liver and heart muscle. The reason for the water loss might be increased counter ion binding by membrane-bound enzymes due to decreased fluidity of the inner mitochondrial membrane with aging rather than changes of the permeability of the membrane or chemical modifications of mitochondrial proteins or DNA. It is assumed that the observed changes lead to decreased intramitochondrial diffusion of substrates and to conformational changes of enzymes. This would decrease both the velocity and the binding constants of certain energy-supplying reactions and could therefore play an important role in the aging process

  13. Intracellular dynamics of the Hsp90 co-chaperone p23 is dictated by Hsp90

    International Nuclear Information System (INIS)

    Picard, Didier

    2006-01-01

    p23 is a component of the Hsp90 molecular chaperone machine. It binds and stabilizes the ATP-bound dimeric form of Hsp90. Since Hsp90 binds protein substrates in the ATP conformation, p23 has been proposed to stabilize Hsp90-substrate complexes. In addition, p23 can also function as a molecular chaperone by itself and even possesses an unrelated enzymatic activity. Whether it fulfills the latter functions in cells while bound to Hsp90 remains unknown and is difficult to extrapolate from cell-free biochemical experiments. Using the 'fluorescence recovery after photobleaching' (FRAP) technology, I have examined the dynamics of human p23, expressed as a fusion protein with the green fluorescent protein (GFP), in living human HeLa cells. GFP-p23 is distributed throughout the cell, and its mobility is identical in the cytoplasm and in the nucleus. When the Hsp90 interaction is disrupted either with the Hsp90 inhibitor geldanamycin or by introduction of point mutations into p23, the mobility of p23 is greatly accelerated. Under these conditions, its intracellular movement may be diffusion-controlled. In contrast, when wild-type p23 is able to bind Hsp90, a more complex FRAP behavior is observed, suggesting that it is quantitatively bound in Hsp90 complexes undergoing a multitude of other interactions

  14. pTRA - A reporter system for monitoring the intracellular dynamics of gene expression.

    Science.gov (United States)

    Wagner, Sabine G; Ziegler, Martin; Löwe, Hannes; Kremling, Andreas; Pflüger-Grau, Katharina

    2018-01-01

    The presence of standardised tools and methods to measure and represent accurately biological parts and functions is a prerequisite for successful metabolic engineering and crucial to understand and predict the behaviour of synthetic genetic circuits. Many synthetic gene networks are based on transcriptional circuits, thus information on transcriptional and translational activity is important for understanding and fine-tuning the synthetic function. To this end, we have developed a toolkit to analyse systematically the transcriptional and translational activity of a specific synthetic part in vivo. It is based on the plasmid pTRA and allows the assignment of specific transcriptional and translational outputs to the gene(s) of interest (GOI) and to compare different genetic setups. By this, the optimal combination of transcriptional strength and translational activity can be identified. The design is tested in a case study using the gene encoding the fluorescent mCherry protein as GOI. We show the intracellular dynamics of mRNA and protein formation and discuss the potential and shortcomings of the pTRA plasmid.

  15. Intracellular localization and dynamics of Hypericin loaded PLLA nanocarriers by image correlation spectroscopy.

    Science.gov (United States)

    Penjweini, Rozhin; Deville, Sarah; D'Olieslaeger, Lien; Berden, Mandy; Ameloot, Marcel; Ethirajan, Anitha

    2015-11-28

    The study of cell-nanoparticle interactions is an important aspect for understanding drug delivery using nanocarriers. In this regard, advances in fluorescence based microscopy are useful for the investigation of temporal and spatial behavior of nanoparticles (NPs) within the intracellular environment. In this work, we focus on the delivery of the naturally-occurring hydrophobic photosensitizer Hypericin in human lung carcinoma A549 cells by using biodegradable poly L-lactic acid NPs. For the first time, Hypericin containing NPs are prepared by combining the miniemulsion technique with the solvent evaporation method. This approach yields an efficient loading of the NPs with Hypericin and allows for additional cargo molecules. To monitor the release of Hypercin from the NPs, an additional fluorescent lipophilic dye Coumarin-6 is incorporated in the NPs. Temporal and spatiotemporal image correlation spectroscopy is used to determine the fate of the NPs carrying the potential cargo. Both directed and non-directed motions are detected. By using image cross-correlation spectroscopy and specific fluorescent labeling of endosomes, lysosomes and mitochondria, the dynamics of the cargo loaded NPs in association with the organelles is studied. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Prolonged Intracellular Na+ Dynamics Govern Electrical Activity in Accessory Olfactory Bulb Mitral Cells.

    Directory of Open Access Journals (Sweden)

    Asaph Zylbertal

    2015-12-01

    Full Text Available Persistent activity has been reported in many brain areas and is hypothesized to mediate working memory and emotional brain states and to rely upon network or biophysical feedback. Here, we demonstrate a novel mechanism by which persistent neuronal activity can be generated without feedback, relying instead on the slow removal of Na+ from neurons following bursts of activity. We show that mitral cells in the accessory olfactory bulb (AOB, which plays a major role in mammalian social behavior, may respond to a brief sensory stimulation with persistent firing. By combining electrical recordings, Ca2+ and Na+ imaging, and realistic computational modeling, we explored the mechanisms underlying the persistent activity in AOB mitral cells. We found that the exceptionally slow inward current that underlies this activity is governed by prolonged dynamics of intracellular Na+ ([Na+]i, which affects neuronal electrical activity via several pathways. Specifically, elevated dendritic [Na+]i reverses the Na+-Ca2+ exchanger activity, thus modifying the [Ca2+]i set-point. This process, which relies on ubiquitous membrane mechanisms, is likely to play a role in other neuronal types in various brain regions.

  17. Quantitative imaging of cerebral blood flow velocity and intracellular motility using dynamic light scattering-optical coherence tomography.

    Science.gov (United States)

    Lee, Jonghwan; Radhakrishnan, Harsha; Wu, Weicheng; Daneshmand, Ali; Climov, Mihail; Ayata, Cenk; Boas, David A

    2013-06-01

    This paper describes a novel optical method for label-free quantitative imaging of cerebral blood flow (CBF) and intracellular motility (IM) in the rodent cerebral cortex. This method is based on a technique that integrates dynamic light scattering (DLS) and optical coherence tomography (OCT), named DLS-OCT. The technique measures both the axial and transverse velocities of CBF, whereas conventional Doppler OCT measures only the axial one. In addition, the technique produces a three-dimensional map of the diffusion coefficient quantifying nontranslational motions. In the DLS-OCT diffusion map, we observed high-diffusion spots, whose locations highly correspond to neuronal cell bodies and whose diffusion coefficient agreed with that of the motion of intracellular organelles reported in vitro in the literature. Therefore, the present method has enabled, for the first time to our knowledge, label-free imaging of the diffusion-like motion of intracellular organelles in vivo. As an example application, we used the method to monitor CBF and IM during a brief ischemic stroke, where we observed an induced persistent reduction in IM despite the recovery of CBF after stroke. This result supports that the IM measured in this study represent the cellular energy metabolism-related active motion of intracellular organelles rather than free diffusion of intracellular macromolecules.

  18. Dynamics of inorganic nutrients in intertidal sediments: porewater, exchangeable and intracellular pools

    Directory of Open Access Journals (Sweden)

    Emilio eGarcia-Robledo

    2016-05-01

    Full Text Available The study of inorganic nutrients dynamics in shallow sediments usually focuses on two main pools: the porewater (PW nutrients and the exchangeable (EX ammonium and phosphate. Recently, it has been found that microphytobenthos (MPB and other microorganisms can accumulate large amounts of nutrients intracellularly (IC, highlighting the biogeochemical importance of this nutrient pool. Storing nutrients could support the growth of autotrophs when nutrients are not available, and could also provide alternative electron acceptors for dissimilatory processes such as nitrate reduction. Here, we studied the magnitude and relative importance of these three nutrient pools (PW, IC and EX and their relation to chlorophylls (used as a proxy for MPB abundance and organic matter (OM contents in an intertidal mudflat of Cadiz Bay (Spain. MPB was localized in the first 4 mm of the sediment and showed a clear seasonal pattern; highest chlorophylls content was found during autumn and lowest during spring-summer. The temporal and spatial distribution of nutrients pools and MPB were largely correlated. Ammonium was higher in the IC and EX fractions, representing on average 59 and 37% of the total ammonium pool, respectively. Similarly, phosphate in the IC and EX fractions accounted on average for 40 and 31% of the total phosphate pool, respectively. Nitrate in the PW was low, suggesting low nitrification activity and rapid consumption. Nitrate accumulated in the IC pool during periods of moderate MPB abundance, being up to 66% of the total nitrate pool, whereas it decreased when chlorophyll concentration peaked likely due to a high nitrogen demand. EX-Nitrate accounted for the largest fraction of total sediment nitrate, 66% on average. The distribution of EX-Nitrate was significantly correlated with chlorophyll and OM, which probably indicates a relation of this pool to an increased availability of sites for ionic adsorption. This EX-Nitrate pool could represent an

  19. Preferential feeding in Naegleria fowleri; intracellular bacteria isolated from amoebae in operational drinking water distribution systems.

    Science.gov (United States)

    Miller, Haylea C; Morgan, Matthew J; Walsh, Tom; Wylie, Jason T; Kaksonen, Anna H; Puzon, Geoffrey J

    2018-05-06

    The amoeba Naegleria fowleri is the causative agent of the highly fatal disease, primary amoebic meningoencephalitis, and estimated to cause 16 deaths per year in the United States alone. Colonisation of drinking water distribution systems (DWDSs) by the N. fowleri is a significant public health issue. Understanding the factors which enable this pathogen to colonise and thrive in DWDSs is critical for proper management. The microbial ecology within DWDSs may influence the ability of N. fowleri to colonise DWDSs by facilitating the availability of an appropriate food source. Using biofilm samples obtained from operational DWDSs, 16S rRNA amplicon metabarcoding was combined with genus-specific PCR and Sanger sequencing of intracellular associated bacteria from isolated amoeba and their parental biofilms to identify Meiothermus chliarophilus as a potential food source for N. fowleri. Meiothermus was confirmed as a food source for N. fowleri following successful serial culturing of axenic N. fowleri with M. chliarophilus or M. ruber as the sole food source. The ability to identify environmental and ecological conditions favourable to N. fowleri colonisation, including the detection of appropriate food sources such as Meiothermus, could provide water utilities with a predictive tool for managing N. fowleri colonisation within the DWDS. Copyright © 2018 Elsevier Ltd. All rights reserved.

  20. How proteins modify water dynamics

    Science.gov (United States)

    Persson, Filip; Söderhjelm, Pär; Halle, Bertil

    2018-06-01

    Much of biology happens at the protein-water interface, so all dynamical processes in this region are of fundamental importance. Local structural fluctuations in the hydration layer can be probed by 17O magnetic relaxation dispersion (MRD), which, at high frequencies, measures the integral of a biaxial rotational time correlation function (TCF)—the integral rotational correlation time. Numerous 17O MRD studies have demonstrated that this correlation time, when averaged over the first hydration shell, is longer than in bulk water by a factor 3-5. This rotational perturbation factor (RPF) has been corroborated by molecular dynamics simulations, which can also reveal the underlying molecular mechanisms. Here, we address several outstanding problems in this area by analyzing an extensive set of molecular dynamics data, including four globular proteins and three water models. The vexed issue of polarity versus topography as the primary determinant of hydration water dynamics is resolved by establishing a protein-invariant exponential dependence of the RPF on a simple confinement index. We conclude that the previously observed correlation of the RPF with surface polarity is a secondary effect of the correlation between polarity and confinement. Water rotation interpolates between a perturbed but bulk-like collective mechanism at low confinement and an exchange-mediated orientational randomization (EMOR) mechanism at high confinement. The EMOR process, which accounts for about half of the RPF, was not recognized in previous simulation studies, where only the early part of the TCF was examined. Based on the analysis of the experimentally relevant TCF over its full time course, we compare simulated and measured RPFs, finding a 30% discrepancy attributable to force field imperfections. We also compute the full 17O MRD profile, including the low-frequency dispersion produced by buried water molecules. Computing a local RPF for each hydration shell, we find that the

  1. Intracellular Calcium Dynamics and Autonomic Stimulation in Atrial Fibrillation: Mechanisms and Implications

    Directory of Open Access Journals (Sweden)

    Chung-Chuan Chou, MD

    2008-01-01

    Full Text Available While atrial fibrillation is characterized by the co-existence of multiple activation waves within the atria, rapid activations in the pulmonary veins play an important role for the initiation and maintenance of atrial fibrillation. In addition to reentry, non-reentrant mechanisms resulting from abnormal intracellular calcium handling and intracellular calcium overload can also be responsible for these rapid activations in the pulmonary veins. Meanwhile, alterations of autonomic tone, involving both the sympathetic and parasympathetic nervous system, have been implicated in initiating paroxysmal atrial fibrillation. But the effectiveness of autonomic modulation as an adjunctive therapeutic strategy to catheter ablation of atrial fibrillation has been inconsistent. The interactions between the autonomic nervous system and atrial fibrillation are more complex than currently understood and further mechanistic and clinical studies are warranted.

  2. Intracellular localization and dynamics of Hypericin loaded PLLA nanocarriers by image correlation spectroscopy

    OpenAIRE

    Penjweini, Rozhin; Deville, Sarah; D'Olieslaeger, Lien; Berden, Mandy; Ameloot, Marcel; Ethirajan, Anitha

    2015-01-01

    The study of cell-nanoparticle interactions is an important aspect for understanding drug delivery using nanocarriers. In this regard, advances in fluorescence based microscopy are useful for the investigation of temporal and spatial behavior of nanoparticles (NPs) within the intracellular environment. In this work, we focus on the delivery of the naturally-occurring hydrophobic photosensitizer Hypericin in human lung carcinoma A549 cells by using biodegradable poly L-lactic acid NPs. For the...

  3. The Slow Dynamics of Intracellular Sodium Concentration Increase the Time Window of Neuronal Integration: A Simulation Study

    Directory of Open Access Journals (Sweden)

    Asaph Zylbertal

    2017-09-01

    Full Text Available Changes in intracellular Na+ concentration ([Na+]i are rarely taken into account when neuronal activity is examined. As opposed to Ca2+, [Na+]i dynamics are strongly affected by longitudinal diffusion, and therefore they are governed by the morphological structure of the neurons, in addition to the localization of influx and efflux mechanisms. Here, we examined [Na+]i dynamics and their effects on neuronal computation in three multi-compartmental neuronal models, representing three distinct cell types: accessory olfactory bulb (AOB mitral cells, cortical layer V pyramidal cells, and cerebellar Purkinje cells. We added [Na+]i as a state variable to these models, and allowed it to modulate the Na+ Nernst potential, the Na+-K+ pump current, and the Na+-Ca2+ exchanger rate. Our results indicate that in most cases [Na+]i dynamics are significantly slower than [Ca2+]i dynamics, and thus may exert a prolonged influence on neuronal computation in a neuronal type specific manner. We show that [Na+]i dynamics affect neuronal activity via three main processes: reduction of EPSP amplitude in repeatedly active synapses due to reduction of the Na+ Nernst potential; activity-dependent hyperpolarization due to increased activity of the Na+-K+ pump; specific tagging of active synapses by extended Ca2+ elevation, intensified by concurrent back-propagating action potentials or complex spikes. Thus, we conclude that [Na+]i dynamics should be considered whenever synaptic plasticity, extensive synaptic input, or bursting activity are examined.

  4. B-Vitamin Competition: Intracellular and Dissolved B-Vitamins Provide Insight into Marine Microbial Community Dynamics

    Science.gov (United States)

    Suffridge, C.; Gomez-Consarnau, L.; Qu, P.; Tenenbaum, N.; Fu, F.; Hutchins, D. A.; Sanudo-Wilhelmy, S. A.

    2016-02-01

    The availability of B-vitamins has the ability to directly affect the dynamics of the marine microbial community. Here we show, for the first time, the connection between dissolved and intracellular B-vitamins in a marine environmental community. Two incubation experiments were conducted at a long-term study site (SPOT) in the San Pedro Basin off the coast of Los Angeles, CA. Experiments were conducted in oligotrophic, preupwelling conditions. Due to the 2015 El Niño event, the seasonal upwelling at SPOT did not occur, creating unusually nutrient depleted conditions. Vitamins B1, B7, and B12 were added in addition to macronutrients at concentrations similar to typical SPOT upwelling conditions. Intracellular and dissolved B-vitamin analyses were conducted to determine shifts in cellular B-vitamin requirements as a function of growth rate. We observed a significant bacterioplankton and phytoplankton growth responses with the addition of B-vitamins in a manner that appears to match the enzymatic requirements for these compounds (e.g. B1>B7>B12). Intracellular B-vitamin analysis of T0 samples support this observation, as all four forms of B12 were not detectable within cells, yet multiple forms of B1 and B7 were detected at or near levels previously reported. Treatments with B12 and macronutrients were observed to have the greatest growth rates. This finding, in addition to the apparent lack of intracellular B12 in the initial community, appears to indicate that the initial microbial community was limited by B12. The addition of each vitamin caused a distinct shift in the blooming microbial community. Our results demonstrate that B-vitamins strongly influence not only the growth rate, but also the species composition and species succession of the microbial community as a whole. Large-scale changes to upwelling regimes are predicted in the future ocean; our results indicate that B-vitamins will have a substantial role in controlling microbial community dynamics under

  5. Modelling the Dynamics of Intracellular Processes as an Organisation of Multiple Agents

    NARCIS (Netherlands)

    Bosse, T.; Jonker, C.M.; Treur, J.; Armano, G.; Merelli, E.; Denzinger, J.; Martin, A.; Miles, S.; Tianfield, H.; Unland, R.

    2005-01-01

    This paper explores how the dynamics of complex biological processes can be modeled as an organisation of multiple agents. This modelling perspective identifies organisational structure occurring in complex decentralised processes and handles complexity of the analysis of the dynamics by structuring

  6. Excess water dynamics in hydrotalcite: QENS study

    Indian Academy of Sciences (India)

    dynamics of excess water in hydrotalcite sample with varied content of excess water are reported. Translational motion of excess water can be best described by random transla- tional jump diffusion model. The observed increase in translational diffusivity with increase in the amount of excess water is attributed to the ...

  7. Molecular features contributing to virus-independent intracellular localization and dynamic behavior of the herpesvirus transport protein US9.

    Directory of Open Access Journals (Sweden)

    Manuela Pedrazzi

    Full Text Available Reaching the right destination is of vital importance for molecules, proteins, organelles, and cargoes. Thus, intracellular traffic is continuously controlled and regulated by several proteins taking part in the process. Viruses exploit this machinery, and viral proteins regulating intracellular transport have been identified as they represent valuable tools to understand and possibly direct molecules targeting and delivery. Deciphering the molecular features of viral proteins contributing to (or determining this dynamic phenotype can eventually lead to a virus-independent approach to control cellular transport and delivery. From this virus-independent perspective we looked at US9, a virion component of Herpes Simplex Virus involved in anterograde transport of the virus inside neurons of the infected host. As the natural cargo of US9-related vesicles is the virus (or its parts, defining its autonomous, virus-independent role in vesicles transport represents a prerequisite to make US9 a valuable molecular tool to study and possibly direct cellular transport. To assess the extent of this autonomous role in vesicles transport, we analyzed US9 behavior in the absence of viral infection. Based on our studies, Us9 behavior appears similar in different cell types; however, as expected, the data we obtained in neurons best represent the virus-independent properties of US9. In these primary cells, transfected US9 mostly recapitulates the behavior of US9 expressed from the viral genome. Additionally, ablation of two major phosphorylation sites (i.e. Y32Y33 and S34ES36 have no effect on protein incorporation on vesicles and on its localization on both proximal and distal regions of the cells. These results support the idea that, while US9 post-translational modification may be important to regulate cargo loading and, consequently, virion export and delivery, no additional viral functions are required for US9 role in intracellular transport.

  8. The genome of the obligate intracellular parasite Trachipleistophora hominis: new insights into microsporidian genome dynamics and reductive evolution.

    Directory of Open Access Journals (Sweden)

    Eva Heinz

    Full Text Available The dynamics of reductive genome evolution for eukaryotes living inside other eukaryotic cells are poorly understood compared to well-studied model systems involving obligate intracellular bacteria. Here we present 8.5 Mb of sequence from the genome of the microsporidian Trachipleistophora hominis, isolated from an HIV/AIDS patient, which is an outgroup to the smaller compacted-genome species that primarily inform ideas of evolutionary mode for these enormously successful obligate intracellular parasites. Our data provide detailed information on the gene content, genome architecture and intergenic regions of a larger microsporidian genome, while comparative analyses allowed us to infer genomic features and metabolism of the common ancestor of the species investigated. Gene length reduction and massive loss of metabolic capacity in the common ancestor was accompanied by the evolution of novel microsporidian-specific protein families, whose conservation among microsporidians, against a background of reductive evolution, suggests they may have important functions in their parasitic lifestyle. The ancestor had already lost many metabolic pathways but retained glycolysis and the pentose phosphate pathway to provide cytosolic ATP and reduced coenzymes, and it had a minimal mitochondrion (mitosome making Fe-S clusters but not ATP. It possessed bacterial-like nucleotide transport proteins as a key innovation for stealing host-generated ATP, the machinery for RNAi, key elements of the early secretory pathway, canonical eukaryotic as well as microsporidian-specific regulatory elements, a diversity of repetitive and transposable elements, and relatively low average gene density. Microsporidian genome evolution thus appears to have proceeded in at least two major steps: an ancestral remodelling of the proteome upon transition to intracellular parasitism that involved reduction but also selective expansion, followed by a secondary compaction of genome

  9. Water dynamics of vegetable using radiation

    International Nuclear Information System (INIS)

    Nakanishi, Tomoko

    2000-01-01

    Neutral ray is specifically adsorbed and scattered by hydrogen, which is construction element of water. We applied nondestructive visualization of water dynamics in vegetable using neutral ray. The neutron ray was produced by JRR-3M of JAERI. Water dynamics of epigeal part of vegetable, tree, seed, root and soil near root were observed. The distribution and behavior of water were seen by image. For examples, the dry process of cedar, water adsorption process of seed of broad beam, corn, morning glory, rice and wheat. The growing process of root in the soil was analyzed by CT images that constructed three-dimensional image. Water image of root-soil system made clear water dynamics of the optional site near root. The distribution of water in the cut carnation was observed before and after dry treatment. The change of distribution of water was observed. (S.Y.)

  10. Spatiotemporal intracellular dynamics of neurotrophin and its receptors. Implications for neurotrophin signaling and neuronal function.

    Science.gov (United States)

    Bronfman, F C; Lazo, O M; Flores, C; Escudero, C A

    2014-01-01

    Neurons possess a polarized morphology specialized to contribute to neuronal networks, and this morphology imposes an important challenge for neuronal signaling and communication. The physiology of the network is regulated by neurotrophic factors that are secreted in an activity-dependent manner modulating neuronal connectivity. Neurotrophins are a well-known family of neurotrophic factors that, together with their cognate receptors, the Trks and the p75 neurotrophin receptor, regulate neuronal plasticity and survival and determine the neuronal phenotype in healthy and regenerating neurons. Is it now becoming clear that neurotrophin signaling and vesicular transport are coordinated to modify neuronal function because disturbances of vesicular transport mechanisms lead to disturbed neurotrophin signaling and to diseases of the nervous system. This chapter summarizes our current understanding of how the regulated secretion of neurotrophin, the distribution of neurotrophin receptors in different locations of neurons, and the intracellular transport of neurotrophin-induced signaling in distal processes are achieved to allow coordinated neurotrophin signaling in the cell body and axons.

  11. Dynamic evolution of Geranium mitochondrial genomes through multiple horizontal and intracellular gene transfers.

    Science.gov (United States)

    Park, Seongjun; Grewe, Felix; Zhu, Andan; Ruhlman, Tracey A; Sabir, Jamal; Mower, Jeffrey P; Jansen, Robert K

    2015-10-01

    The exchange of genetic material between cellular organelles through intracellular gene transfer (IGT) or between species by horizontal gene transfer (HGT) has played an important role in plant mitochondrial genome evolution. The mitochondrial genomes of Geraniaceae display a number of unusual phenomena including highly accelerated rates of synonymous substitutions, extensive gene loss and reduction in RNA editing. Mitochondrial DNA sequences assembled for 17 species of Geranium revealed substantial reduction in gene and intron content relative to the ancestor of the Geranium lineage. Comparative analyses of nuclear transcriptome data suggest that a number of these sequences have been functionally relocated to the nucleus via IGT. Evidence for rampant HGT was detected in several Geranium species containing foreign organellar DNA from diverse eudicots, including many transfers from parasitic plants. One lineage has experienced multiple, independent HGT episodes, many of which occurred within the past 5.5 Myr. Both duplicative and recapture HGT were documented in Geranium lineages. The mitochondrial genome of Geranium brycei contains at least four independent HGT tracts that are absent in its nearest relative. Furthermore, G. brycei mitochondria carry two copies of the cox1 gene that differ in intron content, providing insight into contrasting hypotheses on cox1 intron evolution. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.

  12. Modeling cytoskeletal flow over adhesion sites: competition between stochastic bond dynamics and intracellular relaxation

    International Nuclear Information System (INIS)

    Sabass, Benedikt; Schwarz, Ulrich S

    2010-01-01

    In migrating cells, retrograde flow of the actin cytoskeleton is related to traction at adhesion sites located at the base of the lamellipodium. The coupling between the moving cytoskeleton and the stationary adhesions is mediated by the continuous association and dissociation of molecular bonds. We introduce a simple model for the competition between the stochastic dynamics of elastic bonds at the moving interface and relaxation within the moving actin cytoskeleton represented by an internal viscous friction coefficient. Using exact stochastic simulations and an analytical mean field theory, we show that the stochastic bond dynamics lead to biphasic friction laws as observed experimentally. At low internal dissipation, stochastic bond dynamics lead to a regime of irregular stick-and-slip motion. High internal dissipation effectively suppresses cooperative effects among bonds and hence stabilizes the adhesion.

  13. DMPD: Ubiquitin: tool and target for intracellular NF-kappaB inhibitors. [Dynamic Macrophage Pathway CSML Database

    Lifescience Database Archive (English)

    Full Text Available 16982211 Ubiquitin: tool and target for intracellular NF-kappaB inhibitors. Wullaer...vg) (.html) (.csml) Show Ubiquitin: tool and target for intracellular NF-kappaB inhibitors. PubmedID 1698221...1 Title Ubiquitin: tool and target for intracellular NF-kappaB inhibitors. Author

  14. Optimal Dynamics of Intermittent Water Supply

    Science.gov (United States)

    Lieb, Anna; Wilkening, Jon; Rycroft, Chris

    2014-11-01

    In many urban areas of the developing world, piped water is supplied only intermittently, as valves direct water to different parts of the water distribution system at different times. The flow is transient, and may transition between free-surface and pressurized, resulting in complex dynamical features with important consequences for water suppliers and users. These consequences include degradation of distribution system components, compromised water quality, and inequitable water availability. The goal of this work is to model the important dynamics and identify operating conditions that mitigate certain negative effects of intermittent water supply. Specifically, we will look at valve parameters occurring as boundary conditions in a network model of transient, transition flow through closed pipes. Optimization will be used to find boundary values to minimize pressure gradients and ensure equitable water availability.

  15. Dynamics of Intracellular Polymers in Enhanced Biological Phosphorus Removal Processes under Different Organic Carbon Concentrations

    Directory of Open Access Journals (Sweden)

    Lizhen Xing

    2013-01-01

    Full Text Available Enhanced biological phosphorus removal (EBPR may deteriorate or fail during low organic carbon loading periods. Polyphosphate accumulating organisms (PAOs in EBPR were acclimated under both high and low organic carbon conditions, and then dynamics of polymers in typical cycles, anaerobic conditions with excess organic carbons, and endogenous respiration conditions were examined. After long-term acclimation, it was found that organic loading rates did not affect the yield of PAOs and the applied low organic carbon concentrations were advantageous for the enrichment of PAOs. A low influent organic carbon concentration induced a high production of extracellular carbohydrate. During both anaerobic and aerobic endogenous respirations, when glycogen decreased to around 80 ± 10 mg C per gram of volatile suspended solids, PAOs began to utilize polyphosphate significantly. Regressed by the first-order reaction model, glycogen possessed the highest degradation rate and then was followed by polyphosphate, while biomass decay had the lowest degradation rate.

  16. Dynamics of water bound to crystalline cellulose

    Energy Technology Data Exchange (ETDEWEB)

    O’Neill, Hugh; Pingali, Sai Venkatesh; Petridis, Loukas; He, Junhong; Mamontov, Eugene; Hong, Liang; Urban, Volker; Evans, Barbara; Langan, Paul; Smith, Jeremy C.; Davison, Brian H.

    2017-09-19

    Interactions of water with cellulose are of both fundamental and technological importance. Here, we characterize the properties of water associated with cellulose using deuterium labeling, neutron scattering and molecular dynamics simulation. Quasi-elastic neutron scattering provided quantitative details about the dynamical relaxation processes that occur and was supported by structural characterization using small-angle neutron scattering and X-ray diffraction. We can unambiguously detect two populations of water associated with cellulose. The first is “non-freezing bound” water that gradually becomes mobile with increasing temperature and can be related to surface water. The second population is consistent with confined water that abruptly becomes mobile at ~260 K, and can be attributed to water that accumulates in the narrow spaces between the microfibrils. Quantitative analysis of the QENS data showed that, at 250 K, the water diffusion coefficient was 0.85 ± 0.04 × 10-10 m2sec-1 and increased to 1.77 ± 0.09 × 10-10 m2sec-1 at 265 K. MD simulations are in excellent agreement with the experiments and support the interpretation that water associated with cellulose exists in two dynamical populations. Our results provide clarity to previous work investigating the states of bound water and provide a new approach for probing water interactions with lignocellulose materials.

  17. Sensing for intracellular thiols by water-insoluble two-photon fluorescent probe incorporating nanogel

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Xudong; Zhang, Xin; Wang, Shuangqing; Li, Shayu [Beijing National Laboratory for Molecular Sciences, Key laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Hu, Rui, E-mail: hurui@iccas.ac.cn [Beijing National Laboratory for Molecular Sciences, Key laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Li, Yi, E-mail: yili@mail.ipc.ac.cn [Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Yang, Guoqiang, E-mail: gqyang@iccas.ac.cn [Beijing National Laboratory for Molecular Sciences, Key laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-04-15

    Highlights: • A novel “turn-on” two-photon fluorescent probe based on a π-conjugated triarylboron luminogen was designed and synthesized. • Fast, selective and sensitive detection of biothiols in 100% aqueous solution by simply loaded on a nanogel. • Single-photon and two-photon fluorescent bioimaging of biothiols in NIH/3T3 fibroblasts. - Abstract: A novel “turn-on” two-photon fluorescent probe containing a π-conjugated triarylboron luminogen and a maleimide moiety DMDP-M based on the photo-induced electron transfer (PET) mechanism for biothiol detection was designed and synthesized. By simply loading the hydrophobic DMDP-M on a cross-linked Pluronic{sup ®} F127 nanogel (CL-F127), a probing system DMDP-M/CL-F127 was established, which shows quick response, high selectivity and sensitivity to cysteine (Cys), homocysteine (Hcy) and glutathione (GSH) in aqueous phase. The DMDP-M/CL-F127 system presented the fastest response to Cys with a rate constant of 0.56 min{sup −1}, and the detection limit to Cys was calculated to be as low as 0.18 μM. The DMDP-M/CL-F127 system has been successfully applied to the fluorescence imaging of biothiols in NIH/3T3 fibroblasts either with single-photon or two-photon excitation because of its high biocompatibility and cell-membrane permeability. The present work provides a general, simple and efficient strategy for the application of hydrophobic molecules to sensing biothiols in aqueous phase, and a novel sensing system for intracellular biothiols fitted for both single-photon and two-photon fluorescence imaging.

  18. TRPC1, STIM1, and ORAI influence signal-regulated intracellular and endoplasmic reticulum calcium dynamics in human myometrial cells.

    Science.gov (United States)

    Murtazina, Dilyara A; Chung, Daesuk; Ulloa, Aida; Bryan, Emily; Galan, Henry L; Sanborn, Barbara M

    2011-08-01

    To explore the relationship between signal-stimulated increases in intracellular calcium ([Ca(2+)](i)) and depletion and refilling of the endoplasmic reticulum (ER) Ca(2+) stores ([Ca(2+)](L)) in human myometrial cells, we measured simultaneous changes in [Ca(2+)](i) and [Ca(2+)](L) using Fura-2 and Mag-fluo-4, respectively, in PHM1-41 immortalized and primary cells derived from pregnant myometrium and in primary cells derived from nonpregnant tissue. Signal- and extracellular Ca(2+)-dependent increases in [Ca(2+)](i) (SRCE) and ER refilling stimulated by oxytocin and cyclopiazonic acid were not inhibited by voltage-operated channel blocker nifedipine or mibefradil, inhibition of Na(+)/Ca(2+) exchange with KB-R7943, or zero extracellular Na(+) in PHM1-41 cells. Gadolinium-inhibited oxytocin- and cyclopiazonic acid-induced SRCE and slowed ER store refilling. TRPC1 mRNA knockdown specifically inhibited oxytocin-stimulated SRCE but had no statistically significant effect on ER store refilling and no effect on either parameter following cyclopiazonic acid treatment. Dominant negative STIMΔERM expression attenuated oxytocin- and thapsigargin-stimulated SRCE. Both STIM1 and ORAI1-ORAI3 mRNA knockdowns significantly attenuated oxytocin- and cyclopiazonic acid-stimulated SRCE. The data also suggest that reduction in STIM1 or ORAI1-ORAI3 mRNA can impede the rate of ER store refilling following removal of SERCA inhibition. These data provide evidence for both distinct and overlapping influences of TRPC1, STIM1, and ORAI1-ORAI3 on SRCE and ER store refilling in human myometrial cells that may contribute to the regulation of myometrial Ca(2+) dynamics. These findings have important implications for understanding the control of myometrial Ca(2+) dynamics in relation to myometrial contractile function.

  19. Vibrational dynamics of hydration water in amylose

    CERN Document Server

    Cavatorta, F; Albanese, G; Angelini, N

    2002-01-01

    We present a study of the dynamical properties of hydration water associated with amylose helices, based on low-temperature vibrational spectra collected using the TOSCA inelastic spectrometer at ISIS. The structural constraints of the polysaccharidic chains favour the formation of a high-density structure for water, which has been suggested by Imberty and Perez on the basis of conformational analysis. According to this model, hydration water can only enter the pores formed by six adjacent helices and completely fills the pores at a hydration level of about 0.27-g water/g dry amylose. Our measurements show that the dynamical behaviour of hydration water is similar to that observed in high-density amorphous ice. (orig.)

  20. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  1. Dynamics of the floating water bridge

    International Nuclear Information System (INIS)

    Fuchs, Elmar C; Gatterer, Karl; Holler, Gert; Woisetschlaeger, Jakob

    2008-01-01

    When high voltage is applied to distilled water filled into two beakers close to each other, a water connection forms spontaneously, giving the impression of a floating water bridge (Fuchs et al 2007 J. Phys. D: Appl. Phys. 40 6112-4). This phenomenon is of special interest, since it comprises a number of phenomena currently tackled in modern water science. The build-up mechanism, the chemical properties and the dynamics of this bridge as well as related additional phenomena are presented and discussed

  2. Dynamic model for a boiling water reactor

    International Nuclear Information System (INIS)

    Muscettola, M.

    1963-07-01

    A theoretical formulation is derived for the dynamics of a boiling water reactor of the pressure tube and forced circulation type. Attention is concentrated on neutron kinetics, fuel element heat transfer dynamics, and the primary circuit - that is the boiling channel, riser, steam drum, downcomer and recirculating pump of a conventional La Mont loop. Models for the steam and feedwater plant are not derived. (author)

  3. Dynamics of water absorption through superabsorbent polymer

    Science.gov (United States)

    Chang, Sooyoung; Kim, Wonjung

    2017-11-01

    Superabsorbent polymers (SAPs) consist of hydrophilic cross-linked polymer networks that can absorb and retain a great amount of water relative to their own mass, so that they are widely used for disposable diapers and holding soil moisture in agriculture. SAPs are typically available in the form of submillimeter-sized particles, and the water absorption is driven by capillary flows between particles as well as diffusion that entail swelling. Although the control of water absorption of SAPs is important in engineering applications, but the dynamics of water absorption in SAP particles has not been fully understood. We examine the dynamics of the water absorption of sodium polyacrylate, one of the most common SAP. We experimentally measured the water absorption of sodium polyacrylate particles in one-dimensional confined channel. The water flows through the particles were analyzed by capillarity dominant at the early stage and by diffusion involving volume expansion critical at a later stage. The results provide a quantitative basis of the hydrodynamic analysis of the water flow through SAP particles from a macroscopic point of view, facilitating the prediction of water uptake of SAPs in hygienic and agricultural applications. This work was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korea government (MSIP) (No.2015R1A2A2A04006181).

  4. Dissimilar Dynamics of Coupled Water Vibrations

    NARCIS (Netherlands)

    Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.

    2009-01-01

    Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian

  5. Pressure dependence of dynamical heterogeneity in water

    International Nuclear Information System (INIS)

    Teboul, Victor

    2008-01-01

    Using molecular dynamics simulations we investigate the effect of pressure on the dynamical heterogeneity in water. We show that the effect of a pressure variation in water is qualitatively different from the effect of a temperature variation on the dynamical heterogeneity in the liquid. We observe a strong decrease of the aggregation of molecules of low mobility together with a decrease of the characteristic time associated with this aggregation. However, the aggregation of the most mobile molecules and the characteristic time of this aggregation are only slightly affected. In accordance with this result, the non-Gaussian parameter shows an important decrease with pressure while the characteristic time t* of the non-Gaussian parameter is only slightly affected. These results highlight then the importance of pressure variation investigations in low temperature liquids on approach to the glass transition

  6. A Dynamic Framework for Water Security

    Science.gov (United States)

    Srinivasan, Veena; Konar, Megan; Sivapalan, Murugesu

    2017-04-01

    Water security is a multi-faceted problem, going beyond mere balancing of supply and demand. Conventional attempts to quantify water security starting rely on static indices at a particular place and point in time. While these are simple and scalable, they lack predictive or explanatory power. 1) Most static indices focus on specific spatial scales and largely ignore cross-scale feedbacks between human and water systems. 2) They fail to account for the increasing spatial specialization in the modern world - some regions are cities others are agricultural breadbaskets; so water security means different things in different places. Human adaptation to environmental change necessitates a dynamic view of water security. We present a framework that defines water security as an emergent outcome of a coupled socio-hydrologic system. Over the medium term (5-25 years), water security models might hold governance, culture and infrastructure constant, but allow humans to respond to changes and thus predict how water security would evolve. But over very long time-frames (25-100 years), a society's values, norms and beliefs themselves may themselves evolve; these in turn may prompt changes in policy, governance and infrastructure. Predictions of water security in the long term involve accounting for such regime shifts in the cultural and political context of a watershed by allowing the governing equations of the models to change.

  7. Dynamics of water confined in clay minerals

    International Nuclear Information System (INIS)

    Le Caer, S.; Pommeret, S.; Renault, J.Ph.; Lima, M.; Righini, R.; Gosset, D.; Simeone, D.; Bergaya, F.

    2012-01-01

    Ultrafast infrared spectroscopy of the O-D stretching mode of dilute HOD in H 2 O probes the local environment and the hydrogen bond network of confined water. The dynamics of water molecules confined in the interlayer space of montmorillonites (Mt) and in interaction with two types of cations (Li + and Ca 2+ ) but also with the negatively charged siloxane surface are studied. The results evidence that the OD vibrational dynamics is significantly slowed down in confined media: it goes from 1.7 ps in neat water to 2.6 Ps in the case of Li + cations with two water pseudo-layers (2.2-2.3 ps in the case of Ca 2+ cations) and to 4.7 ps in the case of Li + cations with one water pseudo-layer. No significant difference between the two cations is noticed. In this 2D confined geometry (the interlayer space being about 0.6 nm for two water pseudo-layers), the relaxation time constants obtained are comparable to the ones measured in analogous concentrated salt solutions. Nevertheless, and in strong opposition to the observations performed in the liquid phase, anisotropy experiments evidence the absence of rotational motions on a 5 ps time scale, proving that the hydrogen bond network in the interlayer space of the clay mineral is locked at this time scale. (authors)

  8. Dynamics and reactivity of confined water

    International Nuclear Information System (INIS)

    Musat, R.

    2008-01-01

    In the context of new sustainable energy sources quest, the nuclear energy remains a key solution. However, with the development of nuclear technology, problems relating to nuclear waste disposal arise; thus, the radiolysis of water in confined media is extremely important with respect to matters related to long time storage of nuclear waste. Studies in model porous media would allow the projection of a confined water radiolysis simulator. A first step in this direction was made by studying the radiolysis of water confined in Vycor and CPG glasses; this study continues the trend set and investigates the effects of confinement in metal materials upon the water radiolysis allowing the understanding of metal - water radiation induced corrosion. A further/complete understanding of the radiolytic process under confinement requires knowledge of the effect of confinement upon the dynamics of confined molecules and on the evolution of the species produced upon ionizing radiation. In this respect, we have used the OH vibrator as a probe of the hydrogen bond network properties and thus investigated the dynamics of confined water using IR time resolved spectroscopy. The evolution of the hydrated electron under confinement was studied on a nano and picosecond time scale using UV pump - visible probe technique and single shot spectroscopy. (author) [fr

  9. Intracellular siRNA delivery dynamics of integrin-targeted, PEGylated chitosan-poly(ethylene imine) hybrid nanoparticles

    DEFF Research Database (Denmark)

    Ragelle, Héloïse; Colombo, Stefano; Pourcelle, Vincent

    2015-01-01

    chitosan-poly(ethylene imine) hybrid nanoparticles. The amount of intracellular siRNA delivered by αvβ3-targeted versus non-targeted nanoparticles was quantified in the human non-small cell lung carcinoma cell line H1299 expressing enhanced green fluorescent protein (EGFP) using a stem-loop reverse...... that these nanoparticles might end up in late endosomes or lysosomes without releasing their cargo to the cell cytoplasm. Thus, the silencing efficiency of the chitosan-based nanoparticles is strongly dependent on the uptake and the intracellular trafficking in H1299 EGFP cells, which is critical information towards...

  10. Shrub water use dynamics in arctic Alaska

    Science.gov (United States)

    Clark, J.; Young-Robertson, J. M.; Tape, K. D.

    2016-12-01

    In the Arctic tundra, hydrologic processes influence the majority of ecosystem processes, from soil thermal dynamics to energy balance and trace gas exchange to vegetation community distributions. The tundra biome is experiencing a broad spectrum of ecosystem changes spurred by 20th century warming, including deciduous shrub expansion. Deciduous woody vegetation typically has high water use rates compared to evergreen and herbaceous species, and is projected to have a greater impact on energy balance than altered albedo from changes in snowpack. However, the impact of greater shrub cover on water balance has been overlooked. Shrubs have the potential to significantly dry the soil, accessing stored soil moisture in the organic layers, while increasing atmospheric moisture. The goal of this study is to quantify the water use dynamics (sap flux and stem water content) of three common arctic shrub species (Salix alexensis, S. pulchra, Betula nana) over two growing seasons. Stem water content was measured through a novel application of time domain reflectometry (TDR). Maximum sap flow rates varied by species: S. alexensis-600g/hr, S. pulchra-60g/hr, and B. nana-40g/hr. We found daily sap flow rates are highly correlated with atmospheric moisture demand (VPD) and not limited by soil moisture or antecedent precipitation. Stem water content varied between 20% and 60%, was correlated with soil moisture, and showed weak diurnal variation. This is one of the first studies to provide a detailed look at arctic tundra shrub water balance and explore the environmental controls on water flux. Planned future work will expand on these results for estimates of evapotranspiration over larger landscape areas.

  11. Water dynamics in different biochar fractions.

    Science.gov (United States)

    Conte, Pellegrino; Nestle, Nikolaus

    2015-09-01

    Biochar is a carbonaceous porous material deliberately applied to soil to improve its fertility. The mechanisms through which biochar acts on fertility are still poorly understood. The effect of biochar texture size on water dynamics was investigated here in order to provide information to address future research on nutrient mobility towards plant roots as biochar is applied as soil amendment. A poplar biochar has been stainless steel fractionated in three different textured fractions (1.0-2.0 mm, 0.3-1.0 mm and <0.3 mm, respectively). Water-saturated fractions were analyzed by fast field cycling (FFC) NMR relaxometry. Results proved that 3D exchange between bound and bulk water predominantly occurred in the coarsest fraction. However, as porosity decreased, water motion was mainly associated to a restricted 2D diffusion among the surface-site pores and the bulk-site ones. The X-ray μ-CT imaging analyses on the dry fractions revealed the lowest surface/volume ratio for the coarsest fraction, thereby corroborating the 3D water exchange mechanism hypothesized by FFC NMR relaxometry. However, multi-micrometer porosity was evidenced in all the samples. The latter finding suggested that the 3D exchange mechanism cannot even be neglected in the finest fraction as previously excluded only on the basis of NMR relaxometry results. X-ray μ-CT imaging showed heterogeneous distribution of inorganic materials inside all the fractions. The mineral components may contribute to the water relaxation mechanisms by FFC NMR relaxometry. Further studies are needed to understand the role of the inorganic particles on water dynamics. Copyright © 2015 John Wiley & Sons, Ltd.

  12. Changes in Intracellular Water Following Hemodialysis Treatment Lead to Changes in Estimates of Lean Tissue Using Bioimpedance Spectroscopy.

    Science.gov (United States)

    El-Kateb, Sally; Davenport, Andrew

    2016-06-01

    Bioelectrical impedance (BIA) devices are being introduced into hemodialysis (HD) centers to aid determining normohydrated weight and also provide body composition assessment by estimating lean tissue mass index (LTMI) and fat mass index (FMI). BIA devices differ, with most using a 2-body compartmental model, which can be affected by hydration status, and as such for reliable measurements, these should be made postdialysis when patients are not overhydrated, which is inconvenient for both patients and staff. The development of BIA devices using a 3-compartmental body model, separately estimating normohydrated LTMI potentially, now offers the advantage of making reliable measurements of body composition prior to dialysis. We measured body composition predialysis and postdialysis in 50 HD patients using a 3-body compartment model BIA device. Although there were no statistically significant differences for the whole cohort in LTMI and FMI (pre and post HD-13.5 ± 4.2 vs 13.9 ± 4.7 kg/m(2), and 10.5 ± 5.5 vs 10.6 ± 5.4 kg/m(2) respectively), the correlation (r(2)) between pre and post HD was only 0.27 and 0.37 kg/m(2) respectively, with a mean ± SD bias on Bland-Altman analysis, -0.67 ± 4.25 and 0.33 ± 4.77 kg/m(2) respectively. Changes in intracellular water were associated with changes in LTMI (r(2) = 0.99, P < .001). Similarly, a fall in LTMI was associated with a corresponding increase in FMI (r(2) = -0.86, P < .001). In clinical practice, predialysis bioimpedance measurements are more convenient. However, for more reliable and reproducible assessments of nutrition status, we suggest that measurements of body composition should be made when patients are not overhydrated. © 2015 American Society for Parenteral and Enteral Nutrition.

  13. Breakdown of the coral-algae symbiosis: towards formalising a linkage between warm-water bleaching thresholds and the growth rate of the intracellular zooxanthellae

    Directory of Open Access Journals (Sweden)

    S. A. Wooldridge

    2013-03-01

    Full Text Available Impairment of the photosynthetic machinery of the algal endosymbiont ("zooxanthellae" is the proximal driver of the thermal breakdown of the coral-algae symbiosis ("coral bleaching". Yet, the initial site of damage, and early dynamics of the impairment are still not well resolved. In this perspective essay, I consider further a recent hypothesis which proposes an energetic disruption to the carbon-concentrating mechanisms (CCMs of the coral host, and the resultant onset of CO2-limitation within the photosynthetic "dark reactions" as a unifying cellular mechanism. The hypothesis identifies the enhanced retention of photosynthetic carbon for zooxanthellae (regrowth following an initial irradiance-driven expulsion event as a strong contributing cause of the energetic disruption. If true, then it implies that the onset of the bleaching syndrome and setting of upper thermal bleaching limits are emergent attributes of the coral symbiosis that are ultimately underpinned by the characteristic growth profile of the intracellular zooxanthellae; which is known to depend not just on temperature, but also external (seawater nutrient availability and zooxanthellae genotype. Here, I review this proposed bleaching linkage at a variety of observational scales, and find it to be parsimonious with the available evidence. Future experiments are suggested that can more formally test the linkage. If correct, the new cellular model delivers a valuable new perspective to consider the future prospects of the coral symbiosis in an era of rapid environmental change, including: (i the underpinning mechanics (and biological significance of observed changes in resident zooxanthellae genotypes, and (ii the now crucial importance of reef water quality in co-determining thermal bleaching resistance.

  14. Breakdown of the coral-algae symbiosis: towards formalising a linkage between warm-water bleaching thresholds and the growth rate of the intracellular zooxanthellae

    Science.gov (United States)

    Wooldridge, S. A.

    2013-03-01

    Impairment of the photosynthetic machinery of the algal endosymbiont ("zooxanthellae") is the proximal driver of the thermal breakdown of the coral-algae symbiosis ("coral bleaching"). Yet, the initial site of damage, and early dynamics of the impairment are still not well resolved. In this perspective essay, I consider further a recent hypothesis which proposes an energetic disruption to the carbon-concentrating mechanisms (CCMs) of the coral host, and the resultant onset of CO2-limitation within the photosynthetic "dark reactions" as a unifying cellular mechanism. The hypothesis identifies the enhanced retention of photosynthetic carbon for zooxanthellae (re)growth following an initial irradiance-driven expulsion event as a strong contributing cause of the energetic disruption. If true, then it implies that the onset of the bleaching syndrome and setting of upper thermal bleaching limits are emergent attributes of the coral symbiosis that are ultimately underpinned by the characteristic growth profile of the intracellular zooxanthellae; which is known to depend not just on temperature, but also external (seawater) nutrient availability and zooxanthellae genotype. Here, I review this proposed bleaching linkage at a variety of observational scales, and find it to be parsimonious with the available evidence. Future experiments are suggested that can more formally test the linkage. If correct, the new cellular model delivers a valuable new perspective to consider the future prospects of the coral symbiosis in an era of rapid environmental change, including: (i) the underpinning mechanics (and biological significance) of observed changes in resident zooxanthellae genotypes, and (ii) the now crucial importance of reef water quality in co-determining thermal bleaching resistance.

  15. Water balance dynamics in the Nile Basin

    Science.gov (United States)

    Senay, Gabriel B.; Asante, Kwabena; Artan, Guleid A.

    2009-01-01

    Understanding the temporal and spatial dynamics of key water balance components of the Nile River will provide important information for the management of its water resources. This study used satellite-derived rainfall and other key weather variables derived from the Global Data Assimilation System to estimate and map the distribution of rainfall, actual evapotranspiration (ETa), and runoff. Daily water balance components were modelled in a grid-cell environment at 0·1 degree (∼10 km) spatial resolution for 7 years from 2001 through 2007. Annual maps of the key water balance components and derived variables such as runoff and ETa as a percent of rainfall were produced. Generally, the spatial patterns of rainfall and ETa indicate high values in the upstream watersheds (Uganda, southern Sudan, and southwestern Ethiopia) and low values in the downstream watersheds. However, runoff as a percent of rainfall is much higher in the Ethiopian highlands around the Blue Nile subwatershed. The analysis also showed the possible impact of land degradation in the Ethiopian highlands in reducing ETa magnitudes despite the availability of sufficient rainfall. Although the model estimates require field validation for the different subwatersheds, the runoff volume estimate for the Blue Nile subwatershed is within 7·0% of a figure reported from an earlier study. Further research is required for a thorough validation of the results and their integration with ecohydrologic models for better management of water and land resources in the various Nile Basin ecosystems.

  16. Structure and dynamics of interfacial water. Role of hydratation water in the globular proteins dynamics

    International Nuclear Information System (INIS)

    Zanotti, J.M.

    1997-01-01

    This memoir includes five chapters. In the first chapter, are given the elements of the neutrons scattering theory that is used in this study. the second chapter is devoted to a general presentation of the interaction between biological macro molecule and water. The third part is dedicated to the study of the structure and the dynamics of interfacial water in the neighbouring of model systems, the vycor and the amorphous carbon. The results presented in this part are compared with these one relative to water dynamics at the C-phycocyanin surface. This study makes the object of the fourth chapter. Then, in the fifth and last chapter are discussed the results relative to the role of hydratation on the parv-albumin dynamics for which have been combined the neutron quasi elastic incoherent scattering and the nuclear magnetic resonance of the carbon 13 solid in natural abundance

  17. Monitoring water phase dynamics in winter clouds

    Science.gov (United States)

    Campos, Edwin F.; Ware, Randolph; Joe, Paul; Hudak, David

    2014-10-01

    This work presents observations of water phase dynamics that demonstrate the theoretical Wegener-Bergeron-Findeisen concepts in mixed-phase winter storms. The work analyzes vertical profiles of air vapor pressure, and equilibrium vapor pressure over liquid water and ice. Based only on the magnitude ranking of these vapor pressures, we identified conditions where liquid droplets and ice particles grow or deplete simultaneously, as well as the conditions where droplets evaporate and ice particles grow by vapor diffusion. The method is applied to ground-based remote-sensing observations during two snowstorms, using two distinct microwave profiling radiometers operating in different climatic regions (North American Central High Plains and Great Lakes). The results are compared with independent microwave radiometer retrievals of vertically integrated liquid water, cloud-base estimates from a co-located ceilometer, reflectivity factor and Doppler velocity observations by nearby vertically pointing radars, and radiometer estimates of liquid water layers aloft. This work thus makes a positive contribution toward monitoring and nowcasting the evolution of supercooled droplets in winter clouds.

  18. Rapid freezing of water under dynamic compression

    Science.gov (United States)

    Myint, Philip C.; Belof, Jonathan L.

    2018-06-01

    Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. In this review, we examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. Finally, we give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

  19. Capturing intracellular pH dynamics by coupling its molecular mechanisms within a fully tractable mathematical model.

    Directory of Open Access Journals (Sweden)

    Yann Bouret

    Full Text Available We describe the construction of a fully tractable mathematical model for intracellular pH. This work is based on coupling the kinetic equations depicting the molecular mechanisms for pumps, transporters and chemical reactions, which determine this parameter in eukaryotic cells. Thus, our system also calculates the membrane potential and the cytosolic ionic composition. Such a model required the development of a novel algebraic method that couples differential equations for slow relaxation processes to steady-state equations for fast chemical reactions. Compared to classical heuristic approaches based on fitted curves and ad hoc constants, this yields significant improvements. This model is mathematically self-consistent and allows for the first time to establish analytical solutions for steady-state pH and a reduced differential equation for pH regulation. Because of its modular structure, it can integrate any additional mechanism that will directly or indirectly affect pH. In addition, it provides mathematical clarifications for widely observed biological phenomena such as overshooting in regulatory loops. Finally, instead of including a limited set of experimental results to fit our model, we show examples of numerical calculations that are extremely consistent with the wide body of intracellular pH experimental measurements gathered by different groups in many different cellular systems.

  20. Releasing intracellular product to prepare whole cell biocatalyst for biosynthesis of Monascus pigments in water-edible oil two-phase system.

    Science.gov (United States)

    Hu, Minglue; Zhang, Xuehong; Wang, Zhilong

    2016-11-01

    Selective releasing intracellular product in Triton X-100 micelle aqueous solution to prepare whole cell biocatalyst is a novel strategy for biosynthesis of Monascus pigments, in which cell suspension culture exhibits some advantages comparing with the corresponding growing cell submerged culture. In the present work, the nonionic surfactant Triton X-100 was successfully replaced by edible plant oils for releasing intracellular Monascus pigments. High concentration of Monascus pigments (with absorbance nearly 710 AU at 470 nm in the oil phase, normalized to the aqueous phase volume approximately 142 AU) was achieved by cell suspension culture in peanut oil-water two-phase system. Furthermore, the utilization of edible oil as extractant also fulfills the demand for application of Monascus pigments as natural food colorant.

  1. Dynamic modelling of Industrial Heavy Water Plant

    International Nuclear Information System (INIS)

    Teruel, F.E.

    1997-01-01

    The dynamic behavior of the isotopic enrichment unites of the Industrial Heavy Water Plant, located in Arroyito, Neuquen, Argentina, was modeled and simulated in the present work. Dynamic models of the chemical and isotopic interchange processes existent in the plant, were developed. This served as a base to obtain representative models of the different unit and control systems. The developed models were represented in a modular code for each unit. Each simulator consists of approximately one hundred non-linear-first-order differential equations and some other algebraic equation, which are time resolved by the code. The different simulators allow to change a big number of boundary conditions and the control systems set point for each simulation, so that the program become very versatile. The output of the code allows to see the evolution through time of the variables of interest. An interface which facilitates the use of the first enrichment stage simulator was developed. This interface allows an easy access to generate wished events during the simulation and includes the possibility to plot evolution of the variables involved. The obtained results agree with the expected tendencies. The calculated nominal steady state matches by the manufacturer. The different steady states obtained, agree with previous works. The times and tendencies involved in the transients generated by the program, are in good agreement with the experience obtained at the plant. Based in the obtained results, it is concluded that the characteristic times of the plant are determined by the masses involved in the process. Different characteristics in the system dynamic behavior were generated with the different simulators, and were validated by plant personnel. This work allowed to understand the different process involved in the heavy water manufacture, and to develop a very useful tool for the personnel of the plant. (author). 14 refs., figs., tabs. plant. (author). 14 refs., figs., tabs

  2. Responses of Cloud Type Distributions to the Large-Scale Dynamical Circulation: Water Budget-Related Dynamical Phase Space and Dynamical Regimes

    Science.gov (United States)

    Wong, Sun; Del Genio, Anthony; Wang, Tao; Kahn, Brian; Fetzer, Eric J.; L'Ecuyer, Tristan S.

    2015-01-01

    Goals: Water budget-related dynamical phase space; Connect large-scale dynamical conditions to atmospheric water budget (including precipitation); Connect atmospheric water budget to cloud type distributions.

  3. Intracellular coexpression of CXC- and CC– chemokine receptors and their ligands in human melanoma cell lines and dynamic variations after xenotransplantation

    International Nuclear Information System (INIS)

    Pinto, Sandra; Martínez-Romero, Alicia; O’Connor, José-Enrique; Gil-Benso, Rosario; San-Miguel, Teresa; Terrádez, Liria; Monteagudo, Carlos; Callaghan, Robert C

    2014-01-01

    Chemokines have been implicated in tumor progression and metastasis. In melanoma, chemokine receptors have been implicated in organ selective metastasis by regulating processes such as chemoattraction, adhesion and survival. In this study we have analyzed, using flow cytometry, the systems formed by the chemokine receptors CXCR3, CXCR4, CXCR7, CCR7 and CCR10 and their ligands in thirteen human melanoma cell lines (five established from primary tumors and eight established from metastasis from different tissues). WM-115 and WM-266.4 melanoma cell lines (obtained from a primary and a metastatic melanoma respectively) were xenografted in nude mice and the tumors and cell lines derived from them were also analyzed. Our results show that the melanoma cell lines do not express or express in a low degree the chemokine receptors on their cell surface. However, melanoma cell lines show intracellular expression of all the aforementioned receptors and most of their respective ligands. When analyzing the xenografts and the cell lines obtained from them we found variations in the intracellular expression of chemokines and chemokine receptors that differed between the primary and metastatic cell lines. However, as well as in the original cell lines, minute or no expression of the chemokine receptors was observed at the cell surface. Coexpression of chemokine receptors and their ligands was found in human melanoma cell lines. However, this expression is intracellular and receptors are not found at the cell membrane nor chemokines are secreted to the cell medium. The levels of expressed chemokine receptors and their ligands show dynamic variations after xenotransplantation that differ depending on the origin of the cell line (from primary tumor or from metastasis)

  4. In vivo intracellular oxygen dynamics in murine brain glioma and immunotherapeutic response of cytotoxic T cells observed by fluorine-19 magnetic resonance imaging.

    Directory of Open Access Journals (Sweden)

    Jia Zhong

    Full Text Available Noninvasive biomarkers of anti-tumoral efficacy are of great importance to the development of therapeutic agents. Tumor oxygenation has been shown to be an important indicator of therapeutic response. We report the use of intracellular labeling of tumor cells with perfluorocarbon (PFC molecules, combined with quantitative ¹⁹F spin-lattice relaxation rate (R₁ measurements, to assay tumor cell oxygen dynamics in situ. In a murine central nervous system (CNS GL261 glioma model, we visualized the impact of Pmel-1 cytotoxic T cell immunotherapy, delivered intravenously, on intracellular tumor oxygen levels. GL261 glioma cells were labeled ex vivo with PFC and inoculated into the mouse striatum. The R₁ of ¹⁹F labeled cells was measured using localized single-voxel magnetic resonance spectroscopy, and the absolute intracellular partial pressure of oxygen (pO₂ was ascertained. Three days after tumor implantation, mice were treated with 2×10⁷ cytotoxic T cells intravenously. At day five, a transient spike in pO₂ was observed indicating an influx of T cells into the CNS and putative tumor cell apoptosis. Immunohistochemistry and quantitative flow cytometry analysis confirmed that the pO₂ was causally related to the T cells infiltration. Surprisingly, the pO₂ spike was detected even though few (∼4×10⁴ T cells actually ingress into the CNS and with minimal tumor shrinkage. These results indicate the high sensitivity of this approach and its utility as a non-invasive surrogate biomarker of anti-cancer immunotherapeutic response in preclinical models.

  5. Dynamic combinatorial chemistry with diselenides and disulfides in water

    DEFF Research Database (Denmark)

    Rasmussen, Brian; Sørensen, Anne; Gotfredsen, Henrik

    2014-01-01

    Diselenide exchange is introduced as a reversible reaction in dynamic combinatorial chemistry in water. At neutral pH, diselenides are found to mix with disulfides and form dynamic combinatorial libraries of diselenides, disulfides, and selenenylsulfides. This journal is......Diselenide exchange is introduced as a reversible reaction in dynamic combinatorial chemistry in water. At neutral pH, diselenides are found to mix with disulfides and form dynamic combinatorial libraries of diselenides, disulfides, and selenenylsulfides. This journal is...

  6. Intracellular dynamics and fate of polystyrene nanoparticles in A549 Lung epithelial cells monitored by image (cross-) correlation spectroscopy and single particle tracking.

    Science.gov (United States)

    Deville, Sarah; Penjweini, Rozhin; Smisdom, Nick; Notelaers, Kristof; Nelissen, Inge; Hooyberghs, Jef; Ameloot, Marcel

    2015-10-01

    Novel insights in nanoparticle (NP) uptake routes of cells, their intracellular trafficking and subcellular targeting can be obtained through the investigation of their temporal and spatial behavior. In this work, we present the application of image (cross-) correlation spectroscopy (IC(C)S) and single particle tracking (SPT) to monitor the intracellular dynamics of polystyrene (PS) NPs in the human lung carcinoma A549 cell line. The ensemble kinetic behavior of NPs inside the cell was characterized by temporal and spatiotemporal image correlation spectroscopy (TICS and STICS). Moreover, a more direct interpretation of the diffusion and flow detected in the NP motion was obtained by SPT by monitoring individual NPs. Both techniques demonstrate that the PS NP transport in A549 cells is mainly dependent on microtubule-assisted transport. By applying spatiotemporal image cross-correlation spectroscopy (STICCS), the correlated motions of NPs with the early endosomes, late endosomes and lysosomes are identified. PS NPs were equally distributed among the endolysosomal compartment during the time interval of the experiments. The cotransport of the NPs with the lysosomes is significantly larger compared to the other cell organelles. In the present study we show that the complementarity of ICS-based techniques and SPT enables a consistent elaborate model of the complex behavior of NPs inside biological systems. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Water dynamics clue to key residues in protein folding

    International Nuclear Information System (INIS)

    Gao, Meng; Zhu, Huaiqiu; Yao, Xin-Qiu; She, Zhen-Su

    2010-01-01

    A computational method independent of experimental protein structure information is proposed to recognize key residues in protein folding, from the study of hydration water dynamics. Based on all-atom molecular dynamics simulation, two key residues are recognized with distinct water dynamical behavior in a folding process of the Trp-cage protein. The identified key residues are shown to play an essential role in both 3D structure and hydrophobic-induced collapse. With observations on hydration water dynamics around key residues, a dynamical pathway of folding can be interpreted.

  8. Frozen Dynamics and Insulation of Water at the Lipid Interface

    NARCIS (Netherlands)

    Bakulin, A.A.; Cringus, D.; Pshenichnikov, M.S.; Wiersma, D.A.; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

    2009-01-01

    2D IR correlation spectroscopy reveals extremely slow dynamics and splitting of the OH-stretching mode of water in anionic micelles. Water at the lipid interface behaves as if the molecules were isolated in a "frozen" environment.

  9. Conformational landscape of an amyloid intra-cellular domain and Landau-Ginzburg-Wilson paradigm in protein dynamics

    International Nuclear Information System (INIS)

    Dai, Jin; He, Jianfeng; Niemi, Antti J.

    2016-01-01

    The Landau-Ginzburg-Wilson paradigm is proposed as a framework, to investigate the conformational landscape of intrinsically unstructured proteins. A universal Cα-trace Landau free energy is deduced from general symmetry considerations, with the ensuing all-atom structure modeled using publicly available reconstruction programs Pulchra and Scwrl. As an example, the conformational stability of an amyloid precursor protein intra-cellular domain (AICD) is inspected; the reference conformation is the crystallographic structure with code 3DXC in Protein Data Bank (PDB) that describes a heterodimer of AICD and a nuclear multi-domain adaptor protein Fe65. Those conformations of AICD that correspond to local or near-local minima of the Landau free energy are identified. For this, the response of the original 3DXC conformation to variations in the ambient temperature is investigated, using the Glauber algorithm. The conclusion is that in isolation the AICD conformation in 3DXC must be unstable. A family of degenerate conformations that minimise the Landau free energy is identified, and it is proposed that the native state of an isolated AICD is a superposition of these conformations. The results are fully in line with the presumed intrinsically unstructured character of isolated AICD and should provide a basis for a systematic analysis of AICD structure in future NMR experiments.

  10. Conformational landscape of an amyloid intra-cellular domain and Landau-Ginzburg-Wilson paradigm in protein dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Jin; He, Jianfeng, E-mail: Antti.Niemi@physics.uu.se, E-mail: hjf@bit.edu.cn [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Niemi, Antti J., E-mail: Antti.Niemi@physics.uu.se, E-mail: hjf@bit.edu.cn [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Department of Physics and Astronomy, Uppsala University, P.O. Box 803, S-75108 Uppsala (Sweden); Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F37200 Tours (France)

    2016-07-28

    The Landau-Ginzburg-Wilson paradigm is proposed as a framework, to investigate the conformational landscape of intrinsically unstructured proteins. A universal Cα-trace Landau free energy is deduced from general symmetry considerations, with the ensuing all-atom structure modeled using publicly available reconstruction programs Pulchra and Scwrl. As an example, the conformational stability of an amyloid precursor protein intra-cellular domain (AICD) is inspected; the reference conformation is the crystallographic structure with code 3DXC in Protein Data Bank (PDB) that describes a heterodimer of AICD and a nuclear multi-domain adaptor protein Fe65. Those conformations of AICD that correspond to local or near-local minima of the Landau free energy are identified. For this, the response of the original 3DXC conformation to variations in the ambient temperature is investigated, using the Glauber algorithm. The conclusion is that in isolation the AICD conformation in 3DXC must be unstable. A family of degenerate conformations that minimise the Landau free energy is identified, and it is proposed that the native state of an isolated AICD is a superposition of these conformations. The results are fully in line with the presumed intrinsically unstructured character of isolated AICD and should provide a basis for a systematic analysis of AICD structure in future NMR experiments.

  11. Platelet activating factor enhances synaptic vesicle exocytosis via PKC, elevated intracellular calcium, and modulation of synapsin 1 dynamics and phosphorylation

    Directory of Open Access Journals (Sweden)

    Jennetta W Hammond

    2016-01-01

    Full Text Available Platelet activating factor (PAF is an inflammatory phospholipid signaling molecule implicated in synaptic plasticity, learning and memory and neurotoxicity during neuroinflammation. However, little is known about the intracellular mechanisms mediating PAF’s physiological or pathological effects on synaptic facilitation. We show here that PAF receptors are localized at the synapse. Using fluorescent reporters of presynaptic activity we show that a non-hydrolysable analogue of PAF (cPAF enhances synaptic vesicle release from individual presynaptic boutons by increasing the size or release of the readily releasable pool and the exocytosis rate of the total recycling pool. cPAF also activates previously silent boutons resulting in vesicle release from a larger number of terminals. The underlying mechanism involves elevated calcium within presynaptic boutons and protein kinase C (PKC activation. Furthermore, cPAF increases synapsin I phosphorylation at sites 1 and 3, and increases dispersion of synapsin I from the presynaptic compartment during stimulation, freeing synaptic vesicles for subsequent release. These findings provide a conceptual framework for how PAF, regardless of its cellular origin, can modulate synapses during normal and pathologic synaptic activity.

  12. The standard deviation of extracellular water/intracellular water is associated with all-cause mortality and technique failure in peritoneal dialysis patients.

    Science.gov (United States)

    Tian, Jun-Ping; Wang, Hong; Du, Feng-He; Wang, Tao

    2016-09-01

    The mortality rate of peritoneal dialysis (PD) patients is still high, and the predicting factors for PD patient mortality remain to be determined. This study aimed to explore the relationship between the standard deviation (SD) of extracellular water/intracellular water (E/I) and all-cause mortality and technique failure in continuous ambulatory PD (CAPD) patients. All 152 patients came from the PD Center between January 1st 2006 and December 31st 2007. Clinical data and at least five-visit E/I ratio defined by bioelectrical impedance analysis were collected. The patients were followed up till December 31st 2010. The primary outcomes were death from any cause and technique failure. Kaplan-Meier analysis and Cox proportional hazards models were used to identify risk factors for mortality and technique failure in CAPD patients. All patients were followed up for 59.6 ± 23.0 months. The patients were divided into two groups according to their SD of E/I values: lower SD of E/I group (≤0.126) and higher SD of E/I group (>0.126). The patients with higher SD of E/I showed a higher all-cause mortality (log-rank χ (2) = 10.719, P = 0.001) and technique failure (log-rank χ (2) = 9.724, P = 0.002) than those with lower SD of E/I. Cox regression analysis found that SD of E/I independently predicted all-cause mortality (HR  3.551, 95 % CI 1.442-8.746, P = 0.006) and technique failure (HR  2.487, 95 % CI 1.093-5.659, P = 0.030) in CAPD patients after adjustment for confounders except when sensitive C-reactive protein was added into the model. The SD of E/I was a strong independent predictor of all-cause mortality and technique failure in CAPD patients.

  13. Single-cell resolution of intracellular T cell Ca2+ dynamics in response to frequency-based H2O2 stimulation.

    Science.gov (United States)

    Kniss-James, Ariel S; Rivet, Catherine A; Chingozha, Loice; Lu, Hang; Kemp, Melissa L

    2017-03-01

    Adaptive immune cells, such as T cells, integrate information from their extracellular environment through complex signaling networks with exquisite sensitivity in order to direct decisions on proliferation, apoptosis, and cytokine production. These signaling networks are reliant on the interplay between finely tuned secondary messengers, such as Ca 2+ and H 2 O 2 . Frequency response analysis, originally developed in control engineering, is a tool used for discerning complex networks. This analytical technique has been shown to be useful for understanding biological systems and facilitates identification of the dominant behaviour of the system. We probed intracellular Ca 2+ dynamics in the frequency domain to investigate the complex relationship between two second messenger signaling molecules, H 2 O 2 and Ca 2+ , during T cell activation with single cell resolution. Single-cell analysis provides a unique platform for interrogating and monitoring cellular processes of interest. We utilized a previously developed microfluidic device to monitor individual T cells through time while applying a dynamic input to reveal a natural frequency of the system at approximately 2.78 mHz stimulation. Although our network was much larger with more unknown connections than previous applications, we are able to derive features from our data, observe forced oscillations associated with specific amplitudes and frequencies of stimuli, and arrive at conclusions about potential transfer function fits as well as the underlying population dynamics.

  14. The interaction between AMPKβ2 and the PP1-targeting subunit R6 is dynamically regulated by intracellular glycogen content.

    Science.gov (United States)

    Oligschlaeger, Yvonne; Miglianico, Marie; Dahlmans, Vivian; Rubio-Villena, Carla; Chanda, Dipanjan; Garcia-Gimeno, Maria Adelaida; Coumans, Will A; Liu, Yilin; Voncken, J Willem; Luiken, Joost J F P; Glatz, Jan F C; Sanz, Pascual; Neumann, Dietbert

    2016-04-01

    AMP-activated protein kinase (AMPK) is a metabolic stress-sensing kinase. We previously showed that glucose deprivation induces autophosphorylation of AMPKβ at Thr-148, which prevents the binding of AMPK to glycogen. Furthermore, in MIN6 cells, AMPKβ1 binds to R6 (PPP1R3D), a glycogen-targeting subunit of protein phosphatase type 1 (PP1), thereby regulating the glucose-induced inactivation of AMPK. In the present study, we further investigated the interaction of R6 with AMPKβ and the possible dependency on Thr-148 phosphorylation status. Yeast two-hybrid (Y2H) analyses and co-immunoprecipitation (IP) of the overexpressed proteins in human embryonic kidney (HEK) 293T) cells revealed that both AMPKβ1 and AMPK-β2 wild-type (WT) isoforms bind to R6. The AMPKβ-R6 interaction was stronger with the muscle-specific AMPKβ2-WT and required association with the substrate-binding motif of R6. When HEK293T cells or C2C12 myotubes were cultured in high-glucose medium, AMPKβ2-WT and R6 weakly interacted. In contrast, glycogen depletion significantly enhanced this protein interaction. Mutation of AMPKβ2 Thr-148 prevented the interaction with R6 irrespective of the intracellular glycogen content. Treatment with the AMPK activator oligomycin enhanced the AMPKβ2-R6 interaction in conjunction with increased Thr-148 phosphorylation in cells grown in low-glucose medium. These data are in accordance with R6 binding directly to AMPKβ2 when both proteins detach from the diminishing glycogen particle, which is simultaneous with increased AMPKβ2 Thr-148 autophosphorylation. Such a model points to a possible control of AMPK by PP1-R6 upon glycogen depletion in muscle. © 2016 Authors; published by Portland Press Limited.

  15. Efficient dynamic scarcity pricing in urban water supply

    Science.gov (United States)

    Lopez-Nicolas, Antonio; Pulido-Velazquez, Manuel; Rougé, Charles; Harou, Julien J.; Escriva-Bou, Alvar

    2017-04-01

    Water pricing is a key instrument for water demand management. Despite the variety of existing strategies for urban water pricing, urban water rates are often far from reflecting the real value of the resource, which increases with water scarcity. Current water rates do not bring any incentive to reduce water use in water scarcity periods, since they do not send any signal to the users of water scarcity. In California, the recent drought has spurred the implementation of drought surcharges and penalties to reduce residential water use, although it is not a common practice yet. In Europe, the EU Water Framework Directive calls for the implementation of new pricing policies that assure the contribution of water users to the recovery of the cost of water services (financial instrument) while providing adequate incentives for an efficient use of water (economic instrument). Not only financial costs should be recovered but also environmental and resource (opportunity) costs. A dynamic pricing policy is efficient if the prices charged correspond to the marginal economic value of water, which increases with water scarcity and is determined by the value of water for all alternative uses in the basin. Therefore, in the absence of efficient water markets, measuring the opportunity costs of scarce water can only be achieved through an integrated basin-wide hydroeconomic simulation approach. The objective of this work is to design a dynamic water rate for urban water supply accounting for the seasonal marginal value of water in the basin, related to water scarcity. The dynamic pricing policy would send to the users a signal of the economic value of the resource when water is scarce, therefore promoting more efficient water use. The water rate is also designed to simultaneously meet the expected basic requirements for water tariffs: revenue sufficiency (cost recovery) and neutrality, equity and affordability, simplicity and efficiency. A dynamic increasing block rate (IBR

  16. An in vivo model for studying the dynamics of intracellular free calcium changes in slow- and fast-twitch muscle fibres.

    Science.gov (United States)

    Bátkai, S; Rácz, I B; Ivanics, T; Tóth, A; Hamar, J; Slaaf, D W; Reneman, R S; Ligeti, L

    1999-10-01

    The understanding of the regulation of the free cytosolic [Ca2+] ([Ca2+]i) in skeletal muscle is hampered by the lack of techniques for quantifying free [Ca2+]i in muscle fibres in situ. We describe a model for studying the dynamics of free [Ca2+]i in the fast-twitch extensor digitorum longus (EDL) and the slow-twitch soleus (SOL) muscles of the rat in vivo using caffeine superfusion to induce changes in free [Ca2+]i. We assumed that differences in sensitivity between the two muscle types for this substance reflect differences in intracellular Ca2+ handling in the fibres of which these muscles consist. The Indo-1 ratiometric method, using intravital microscopy with incident light, was adapted to measure free [Ca2+]i in vivo. Fluorescence images were collected by means of a digital camera. Caffeine superfusion at 37 degrees C for 2 min, at concentrations of 1, 2, 5, 10 or 20 mmol/l, induced a concentration-dependent increase in free [Ca2+]i and revealed differences in caffeine sensitivity between the muscle types, with the SOL being more sensitive. In a separate set of experiments the contracture threshold, as assessed by topical application of caffeine, was determined in both muscle types. EDL had a higher threshold for developing contracture than SOL. These finding are in agreement with previous in vitro studies. We may conclude that the dynamics of free [Ca2+]i can be assessed reliably in intact mammalian muscle in vivo.

  17. Analysis of intracellular and extracellular microcystin variants in sediments and pore waters by accelerated solvent extraction and high performance liquid chromatography-tandem mass spectrometry

    International Nuclear Information System (INIS)

    Zastepa, Arthur; Pick, Frances R.; Blais, Jules M.; Saleem, Ammar

    2015-01-01

    Highlights: • First analytical method for intracellular microcystins (MCs) in sediment. • Includes a suite of variants (LR, 7dm LR, RR, YR, WR, LA, LF, LY, LW) and nodularin. • Reports the first measurements of MCs in sediment pore waters. • MCs detected in >100 year old lake sediments suggesting long-term preservation. • Sediment-pore water distribution (K d ) differed between variants suggesting differences in environmental fate. - Abstract: The fate and persistence of microcystin cyanotoxins in aquatic ecosystems remains poorly understood in part due to the lack of analytical methods for microcystins in sediments. Existing methods have been limited to the extraction of a few extracellular microcystins of similar chemistry. We developed a single analytical method, consisting of accelerated solvent extraction, hydrophilic–lipophilic balance solid phase extraction, and reversed phase high performance liquid chromatography-tandem mass spectrometry, suitable for the extraction and quantitation of both intracellular and extracellular cyanotoxins in sediments as well as pore waters. Recoveries of nine microcystins, representing the chemical diversity of microcystins, and nodularin (a marine analogue) ranged between 75 and 98% with one, microcystin-RR (MC-RR), at 50%. Chromatographic separation of these analytes was achieved within 7.5 min and the method detection limits were between 1.1 and 2.5 ng g −1 dry weight (dw). The robustness of the method was demonstrated on sediment cores collected from seven Canadian lakes of diverse geography and trophic states. Individual microcystin variants reached a maximum concentration of 829 ng g −1 dw on sediment particles and 132 ng mL −1 in pore waters and could be detected in sediments as deep as 41 cm (>100 years in age). MC-LR, -RR, and -LA were more often detected while MC-YR, -LY, -LF, and -LW were less common. The analytical method enabled us to estimate sediment-pore water distribution coefficients (K d

  18. Analysis of intracellular and extracellular microcystin variants in sediments and pore waters by accelerated solvent extraction and high performance liquid chromatography-tandem mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zastepa, Arthur, E-mail: arthur.zastepa@gmail.com; Pick, Frances R.; Blais, Jules M.; Saleem, Ammar

    2015-05-04

    Highlights: • First analytical method for intracellular microcystins (MCs) in sediment. • Includes a suite of variants (LR, {sup 7dm}LR, RR, YR, WR, LA, LF, LY, LW) and nodularin. • Reports the first measurements of MCs in sediment pore waters. • MCs detected in >100 year old lake sediments suggesting long-term preservation. • Sediment-pore water distribution (K{sub d}) differed between variants suggesting differences in environmental fate. - Abstract: The fate and persistence of microcystin cyanotoxins in aquatic ecosystems remains poorly understood in part due to the lack of analytical methods for microcystins in sediments. Existing methods have been limited to the extraction of a few extracellular microcystins of similar chemistry. We developed a single analytical method, consisting of accelerated solvent extraction, hydrophilic–lipophilic balance solid phase extraction, and reversed phase high performance liquid chromatography-tandem mass spectrometry, suitable for the extraction and quantitation of both intracellular and extracellular cyanotoxins in sediments as well as pore waters. Recoveries of nine microcystins, representing the chemical diversity of microcystins, and nodularin (a marine analogue) ranged between 75 and 98% with one, microcystin-RR (MC-RR), at 50%. Chromatographic separation of these analytes was achieved within 7.5 min and the method detection limits were between 1.1 and 2.5 ng g{sup −1} dry weight (dw). The robustness of the method was demonstrated on sediment cores collected from seven Canadian lakes of diverse geography and trophic states. Individual microcystin variants reached a maximum concentration of 829 ng g{sup −1} dw on sediment particles and 132 ng mL{sup −1} in pore waters and could be detected in sediments as deep as 41 cm (>100 years in age). MC-LR, -RR, and -LA were more often detected while MC-YR, -LY, -LF, and -LW were less common. The analytical method enabled us to estimate sediment-pore water

  19. Water-Protein Interactions: The Secret of Protein Dynamics

    Directory of Open Access Journals (Sweden)

    Silvia Martini

    2013-01-01

    Full Text Available Water-protein interactions help to maintain flexible conformation conditions which are required for multifunctional protein recognition processes. The intimate relationship between the protein surface and hydration water can be analyzed by studying experimental water properties measured in protein systems in solution. In particular, proteins in solution modify the structure and the dynamics of the bulk water at the solute-solvent interface. The ordering effects of proteins on hydration water are extended for several angstroms. In this paper we propose a method for analyzing the dynamical properties of the water molecules present in the hydration shells of proteins. The approach is based on the analysis of the effects of protein-solvent interactions on water protons NMR relaxation parameters. NMR relaxation parameters, especially the nonselective (R1NS and selective (R1SE spin-lattice relaxation rates of water protons, are useful for investigating the solvent dynamics at the macromolecule-solvent interfaces as well as the perturbation effects caused by the water-macromolecule interactions on the solvent dynamical properties. In this paper we demonstrate that Nuclear Magnetic Resonance Spectroscopy can be used to determine the dynamical contributions of proteins to the water molecules belonging to their hydration shells.

  20. Understanding the dynamics of citrus water use

    CSIR Research Space (South Africa)

    Taylor, NJ

    2012-12-01

    Full Text Available The quantification of water use of citrus orchards is important in order to prevent stress developing in the orchard and to avoid wasting precious water resources. Measurement of citrus orchard water use is not possible under all environ-mental...

  1. Dynamics and structure of water-bitumen mixtures

    DEFF Research Database (Denmark)

    Lemarchand, Claire; Greenfield, Michael L.; Hansen, Jesper Schmidt

    2016-01-01

    Systems of Cooee bitumen and water up to 4% mass are studied by molecular dynamics simulations. The cohesive energy density of the system is shown to decrease with an increasing water content. This decrease is due mainly to an increase in the interaction energy which is not high enough to counter......Systems of Cooee bitumen and water up to 4% mass are studied by molecular dynamics simulations. The cohesive energy density of the system is shown to decrease with an increasing water content. This decrease is due mainly to an increase in the interaction energy which is not high enough...... droplets being more stable at the highest temperature simulated. The droplet is mainly located close to the saturates molecules in bitumen. Finally, it is shown that the water dynamics is much slower in bitumen than in pure water because it is governed by the diffusion of the droplet and not of the single...

  2. Slow Dynamics and Structure of Supercooled Water in Confinement

    Directory of Open Access Journals (Sweden)

    Gaia Camisasca

    2017-04-01

    Full Text Available We review our simulation results on properties of supercooled confined water. We consider two situations: water confined in a hydrophilic pore that mimics an MCM-41 environment and water at interface with a protein. The behavior upon cooling of the α relaxation of water in both environments is well interpreted in terms of the Mode Coupling Theory of glassy dynamics. Moreover, we find a crossover from a fragile to a strong regime. We relate this crossover to the crossing of the Widom line emanating from the liquid-liquid critical point, and in confinement we connect this crossover also to a crossover of the two body excess entropy of water upon cooling. Hydration water exhibits a second, distinctly slower relaxation caused by its dynamical coupling with the protein. The crossover upon cooling of this long relaxation is related to the protein dynamics.

  3. Phase transitions and dynamics of bulk and interfacial water

    International Nuclear Information System (INIS)

    Franzese, G; Hernando-Martinez, A; Kumar, P; Mazza, M G; Stokely, K; Strekalova, E G; Stanley, H E; De los Santos, F

    2010-01-01

    New experiments on water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed to offer a suitable interpretation. Detailed simulations suffer from the same problem, where equilibration times at low temperature become extremely long. We show how Monte Carlo simulations and mean field calculations using a tractable model of water help interpret the experimental results. Here we summarize the results for bulk water and investigate the thermodynamic and dynamic properties of supercooled water at an interface.

  4. Phase transitions and dynamics of bulk and interfacial water

    Energy Technology Data Exchange (ETDEWEB)

    Franzese, G; Hernando-Martinez, A [Departament de Fisica Fonamental, Universitat de Barcelona, Diagonal 647, Barcelona 08028 (Spain); Kumar, P [Center for Studies in Physics and Biology, Rockefeller University, 1230 York Avenue, New York, NY 10021 (United States); Mazza, M G; Stokely, K; Strekalova, E G; Stanley, H E [Center for Polymer Studies and Department of Physics, Boston University, Boston, MA 02215 (United States); De los Santos, F, E-mail: gfranzese@ub.ed [Departamento de Electromagnetismo y Fisica de la Materia, Universidad de Granada, Fuentenueva s/n, 18071 Granada (Spain)

    2010-07-21

    New experiments on water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed to offer a suitable interpretation. Detailed simulations suffer from the same problem, where equilibration times at low temperature become extremely long. We show how Monte Carlo simulations and mean field calculations using a tractable model of water help interpret the experimental results. Here we summarize the results for bulk water and investigate the thermodynamic and dynamic properties of supercooled water at an interface.

  5. Modelling soil water dynamics and crop water uptake at the field level

    NARCIS (Netherlands)

    Kabat, P.; Feddes, R.A.

    1995-01-01

    Parametrization approaches to model soil water dynamics and crop water uptake at field level were analysed. Averaging and numerical difficulties in applying numerical soil water flow models to heterogeneous soils are highlighted. Simplified parametrization approaches to the soil water flow, such as

  6. Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin.

    Science.gov (United States)

    Gnanasekaran, Ramachandran; Xu, Yao; Leitner, David M

    2010-12-23

    Water confined in proteins exhibits dynamics distinct from the dynamics of water in the bulk or near the surface of a biomolecule. We examine the water dynamics at the interface of the two globules of the homodimeric hemoglobin from Scapharca inaequivalvis (HbI) by molecular dynamics (MD) simulations, with focus on water-protein hydrogen bond lifetimes and rotational anisotropy of the interfacial waters. We find that relaxation of the waters at the interface of both deoxy- and oxy-HbI, which contain a cluster of 17 and 11 interfacial waters, respectively, is well described by stretched exponentials with exponents from 0.1 to 0.6 and relaxation times of tens to thousands of picoseconds. The interfacial water molecules of oxy-HbI exhibit slower rotational relaxation and hydrogen bond rearrangement than those of deoxy-HbI, consistent with an allosteric transition from unliganded to liganded conformers involving the expulsion of several water molecules from the interface. Though the interfacial waters are translationally and rotationally static on the picosecond time scale, they contribute to fast communication between the globules via vibrations. We find that the interfacial waters enhance vibrational energy transport across the interface by ≈10%.

  7. Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis

    Directory of Open Access Journals (Sweden)

    Wei Wang

    2017-01-01

    Full Text Available Chloride intracellular channel 1 (CLIC1 is involved in the development of most aggressive human tumors, including gastric, colon, lung, liver, and glioblastoma cancers. It has become an attractive new therapeutic target for several types of cancer. In this work, we aim to identify natural products as potent CLIC1 inhibitors from Traditional Chinese Medicine (TCM database using structure-based virtual screening and molecular dynamics (MD simulation. First, structure-based docking was employed to screen the refined TCM database and the top 500 TCM compounds were obtained and reranked by X-Score. Then, 30 potent hits were achieved from the top 500 TCM compounds using cluster and ligand-protein interaction analysis. Finally, MD simulation was employed to validate the stability of interactions between each hit and CLIC1 protein from docking simulation, and Molecular Mechanics/Generalized Born Surface Area (MM-GBSA analysis was used to refine the virtual hits. Six TCM compounds with top MM-GBSA scores and ideal-binding models were confirmed as the final hits. Our study provides information about the interaction between TCM compounds and CLIC1 protein, which may be helpful for further experimental investigations. In addition, the top 6 natural products structural scaffolds could serve as building blocks in designing drug-like molecules for CLIC1 inhibition.

  8. Quantitative modeling of the dynamics and intracellular trafficking of far-red light-activatable prodrugs: implications in stimuli-responsive drug delivery system.

    Science.gov (United States)

    Li, Mengjie; Thapa, Pritam; Rajaputra, Pallavi; Bio, Moses; Peer, Cody J; Figg, William D; You, Youngjae; Woo, Sukyung

    2017-12-01

    The combination of photodynamic therapy (PDT) with anti-tumor agents is a complimentary strategy to treat local cancers. We developed a unique photosensitizer (PS)-conjugated paclitaxel (PTX) prodrug in which a PS is excited by near-infrared wavelength light to site-specifically release PTX while generating singlet oxygen (SO) to effectively kill cancer cells with both PTX and SO. The aim of the present study was to identify the determinants influencing the combined efficacy of this light-activatable prodrug, especially the bystander killing effects from released PTX. Using PS-conjugated PTX as a model system, we developed a quantitative mathematical model describing the intracellular trafficking. Dynamics of the prodrug and the model predictions were verified with experimental data using human cancer cells in vitro. The sensitivity analysis suggested that parameters related to extracellular concentration of released PTX, prodrug uptake, target engagement, and target abundance are critical in determining the combined killing efficacy of the prodrug. We found that released PTX cytotoxicity was most sensitive to the retention time of the drug in extracellular space. Modulating drug internalization and conjugating the agents targeted to abundant receptors may provide a new strategy for maximizing the killing capacity of the far-red light-activatable prodrug system. These results provide guidance for the design of the PDT combination study in vivo and have implications for other stimuli-responsive drug delivery systems.

  9. In vivo optical microprobe imaging for intracellular Ca2+ dynamics in response to dopaminergic signaling in deep brain evoked by cocaine

    Science.gov (United States)

    Luo, Zhongchi; Pan, Yingtian; Du, Congwu

    2012-02-01

    Ca2+ plays a vital role as second messenger in signal transduction and the intracellular Ca2+ ([Ca2+]i) change is an important indicator of neuronal activity in the brain, including both cortical and subcortical brain regions. Due to the highly scattering and absorption of brain tissue, it is challenging to optically access the deep brain regions (e.g., striatum at >3mm under the brain surface) and image [Ca2+]i changes with cellular resolutions. Here, we present two micro-probe approaches (i.e., microlens, and micro-prism) integrated with a fluorescence microscope modified to permit imaging of neuronal [Ca2+]i signaling in the striatum using a calcium indicator Rhod2(AM). While a micro-prism probe provides a larger field of view to image neuronal network from cortex to striatum, a microlens probe enables us to track [Ca2+]i dynamic change in individual neurons within the brain. Both techniques are validated by imaging neuronal [Ca2+]i changes in transgenic mice with dopamine receptors (D1R, D2R) expressing EGFP. Our results show that micro-prism images can map the distribution of D1R- and D2R-expressing neurons in various brain regions and characterize their different mean [Ca2+]i changes induced by an intervention (e.g., cocaine administration, 8mg/kg., i.p). In addition, microlens images can characterize the different [Ca2+]i dynamics of D1 and D2 neurons in response to cocaine, including new mechanisms of these two types of neurons in striatum. These findings highlight the power of the optical micro-probe imaging for dissecting the complex cellular and molecular insights of cocaine in vivo.

  10. Integrating intracellular dynamics using CompuCell3D and Bionetsolver: applications to multiscale modelling of cancer cell growth and invasion.

    Directory of Open Access Journals (Sweden)

    Vivi Andasari

    Full Text Available In this paper we present a multiscale, individual-based simulation environment that integrates CompuCell3D for lattice-based modelling on the cellular level and Bionetsolver for intracellular modelling. CompuCell3D or CC3D provides an implementation of the lattice-based Cellular Potts Model or CPM (also known as the Glazier-Graner-Hogeweg or GGH model and a Monte Carlo method based on the metropolis algorithm for system evolution. The integration of CC3D for cellular systems with Bionetsolver for subcellular systems enables us to develop a multiscale mathematical model and to study the evolution of cell behaviour due to the dynamics inside of the cells, capturing aspects of cell behaviour and interaction that is not possible using continuum approaches. We then apply this multiscale modelling technique to a model of cancer growth and invasion, based on a previously published model of Ramis-Conde et al. (2008 where individual cell behaviour is driven by a molecular network describing the dynamics of E-cadherin and β-catenin. In this model, which we refer to as the centre-based model, an alternative individual-based modelling technique was used, namely, a lattice-free approach. In many respects, the GGH or CPM methodology and the approach of the centre-based model have the same overall goal, that is to mimic behaviours and interactions of biological cells. Although the mathematical foundations and computational implementations of the two approaches are very different, the results of the presented simulations are compatible with each other, suggesting that by using individual-based approaches we can formulate a natural way of describing complex multi-cell, multiscale models. The ability to easily reproduce results of one modelling approach using an alternative approach is also essential from a model cross-validation standpoint and also helps to identify any modelling artefacts specific to a given computational approach.

  11. Modelling flow dynamics in water distribution networks using ...

    African Journals Online (AJOL)

    One such approach is the Artificial Neural Networks (ANNs) technique. The advantage of ANNs is that they are robust and can be used to model complex linear and non-linear systems without making implicit assumptions. ANNs can be trained to forecast flow dynamics in a water distribution network. Such flow dynamics ...

  12. THz dynamics of nanoconfined water by ultrafast optical spectroscopy

    International Nuclear Information System (INIS)

    Taschin, A; Bartolini, P; Torre, R

    2017-01-01

    We investigated the vibrational dynamics and structural relaxation of water nanoconfined in porous silica samples with a pore size of 4 nm at different levels of hydration and temperature. We used the time-resolved optical Kerr effect (OKE), a spectroscopic technique that enables investigation of ultrafast water dynamics in a wide time (0.1–10 ps) or frequency (10 – 0.1 THz) window. At low hydration levels corresponding to two complete superficial water layers, no freezing occurs and the water remains mobile at all investigated temperatures. Meanwhile, at full hydration we witness a partial ice formation at about 248 K that coexists with the surface water remaining in the supercooled state. At low hydration, both structural and vibrational dynamics show significant modifications compared to bulk liquid water. This is due to the strong interaction of the water molecules with silica surfaces. Inner water, however, reveals relaxation dynamics very similar to bulk water. (paper)

  13. Proton dynamics and the phase diagram of dense water ice.

    Science.gov (United States)

    Hernandez, J-A; Caracas, R

    2018-06-07

    All the different phases of water ice between 2 GPa and several megabars are based on a single body-centered cubic sub-lattice of oxygen atoms. They differ only by the behavior of the hydrogen atoms. In this study, we investigate the dynamics of the H atoms at high pressures and temperatures in water ice from first-principles molecular dynamics simulations. We provide a detailed analysis of the O-H⋯O bonding dynamics over the entire stability domain of the body-centered cubic (bcc) water ices and compute transport properties and vibrational density-of-states. We report the first ab initio evidence for a plastic phase of water and we propose a coherent phase diagram for bcc water ices compatible with the two groups of melting curves and with the multiple anomalies reported in ice VII around 15 GPa.

  14. Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

    DEFF Research Database (Denmark)

    Wedberg, Nils Hejle Rasmus Ingemar; Abildskov, Jens; Peters, Günther H.J.

    2012-01-01

    In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method...... relies on determining the water content of the bulk phase and uses a combination of Kirkwood−Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents...

  15. A dynamic gravimetric standard for trace water.

    Science.gov (United States)

    Brewer, P J; Goody, B A; Woods, P T; Milton, M J T

    2011-10-01

    A system for generating traceable reference standards of water vapor at trace levels between 5 and 2000 nmol/mol has been developed. It can provide different amount fractions of trace water vapor by using continuous accurate measurements of mass loss from a permeation device coupled with a dilution system based on an array of critical flow orifices. An estimated relative expanded uncertainty of ±2% has been achieved for most amount fractions generated. The system has been used in an international comparison and demonstrates excellent comparability with National Metrology Institutes maintaining standards of water vapor in this range using other methods.

  16. Evaluating Water Conservation and Reuse Policies Using a Dynamic Water Balance Model

    Science.gov (United States)

    Qaiser, Kamal; Ahmad, Sajjad; Johnson, Walter; Batista, Jacimaria R.

    2013-02-01

    A dynamic water balance model is created to examine the effects of different water conservation policies and recycled water use on water demand and supply in a region faced with water shortages and significant population growth, the Las Vegas Valley (LVV). The model, developed using system dynamics approach, includes an unusual component of the water system, return flow credits, where credits are accrued for returning treated wastewater to the water supply source. In LVV, Lake Mead serves as, both the drinking water source and the receiving body for treated wastewater. LVV has a consumptive use allocation from Lake Mead but return flow credits allow the water agency to pull out additional water equal to the amount returned as treated wastewater. This backdrop results in a scenario in which conservation may cause a decline in the available water supply. Current water use in LVV is 945 lpcd (250 gpcd), which the water agency aims to reduce to 752 lpcd (199 gpcd) by 2035, mainly through water conservation. Different conservation policies focused on indoor and outdoor water use, along with different population growth scenarios, are modeled for their effects on the water demand and supply. Major contribution of this study is in highlighting the importance of outdoor water conservation and the effectiveness of reducing population growth rate in addressing the future water shortages. The water agency target to decrease consumption, if met completely through outdoor conservation, coupled with lower population growth rate, can potentially satisfy the Valley's water demands through 2035.

  17. Exploring anti-bacterial compounds against intracellular Legionella.

    Directory of Open Access Journals (Sweden)

    Christopher F Harrison

    Full Text Available Legionella pneumophila is a ubiquitous fresh-water bacterium which reproduces within its erstwhile predators, environmental amoeba, by subverting the normal pathway of phagocytosis and degradation. The molecular mechanisms which confer resistance to amoeba are apparently conserved and also allow replication within macrophages. Thus, L. pneumophila can act as an 'accidental' human pathogen and cause a severe pneumonia known as Legionnaires' disease. The intracellular localisation of L. pneumophila protects it from some antibiotics, and this fact must be taken into account to develop new anti-bacterial compounds. In addition, the intracellular lifestyle of L. pneumophila may render the bacteria susceptible to compounds diminishing bacterial virulence and decreasing intracellular survival and replication of this pathogen. The development of a single infection cycle intracellular replication assay using GFP-producing L. pneumophila and Acanthamoebacastellanii amoeba is reported here. This fluorescence-based assay allows for continuous monitoring of intracellular replication rates, revealing the effect of bacterial gene deletions or drug treatment. To examine how perturbations of the host cell affect L. pneumophila replication, several known host-targeting compounds were tested, including modulators of cytoskeletal dynamics, vesicle scission and Ras GTPase localisation. Our results reveal a hitherto unrealized potential antibiotic property of the β-lactone-based Ras depalmitoylation inhibitor palmostatin M, but not the closely related inhibitor palmostatin B. Further characterisation indicated that this compound caused specific growth inhibition of Legionella and Mycobacterium species, suggesting that it may act on a common bacterial target.

  18. Exploring Anti-Bacterial Compounds against Intracellular Legionella

    Science.gov (United States)

    Harrison, Christopher F.; Kicka, Sébastien; Trofimov, Valentin; Berschl, Kathrin; Ouertatani-Sakouhi, Hajer; Ackermann, Nikolaus; Hedberg, Christian; Cosson, Pierre; Soldati, Thierry; Hilbi, Hubert

    2013-01-01

    Legionella pneumophila is a ubiquitous fresh-water bacterium which reproduces within its erstwhile predators, environmental amoeba, by subverting the normal pathway of phagocytosis and degradation. The molecular mechanisms which confer resistance to amoeba are apparently conserved and also allow replication within macrophages. Thus, L. pneumophila can act as an ‘accidental’ human pathogen and cause a severe pneumonia known as Legionnaires’ disease. The intracellular localisation of L. pneumophila protects it from some antibiotics, and this fact must be taken into account to develop new anti-bacterial compounds. In addition, the intracellular lifestyle of L. pneumophila may render the bacteria susceptible to compounds diminishing bacterial virulence and decreasing intracellular survival and replication of this pathogen. The development of a single infection cycle intracellular replication assay using GFP-producing L. pneumophila and Acanthamoeba castellanii amoeba is reported here. This fluorescence-based assay allows for continuous monitoring of intracellular replication rates, revealing the effect of bacterial gene deletions or drug treatment. To examine how perturbations of the host cell affect L. pneumophila replication, several known host-targeting compounds were tested, including modulators of cytoskeletal dynamics, vesicle scission and Ras GTPase localisation. Our results reveal a hitherto unrealized potential antibiotic property of the β-lactone-based Ras depalmitoylation inhibitor palmostatin M, but not the closely related inhibitor palmostatin B. Further characterisation indicated that this compound caused specific growth inhibition of Legionella and Mycobacterium species, suggesting that it may act on a common bacterial target. PMID:24058631

  19. Measurement of intracellular DNA double-strand break induction and rejoining along the track of carbon and neon particle beams in water

    International Nuclear Information System (INIS)

    Heilmann, Johannes; Taucher-Scholz, Gisela; Haberer, Thomas; Scholz, Michael; Kraft, Gerhard

    1996-01-01

    Purpose: The study was aimed at the measurement of effect-depth distributions of intracellularly induced DNA damage in water as tissue equivalent after heavy ion irradiation with therapy particle beams. Methods and Materials: An assay involving embedding of Chinese hamster ovary (CHO-K1) cells in large agarose plugs and electrophoretic elution of radiation induced DNA fragments by constant field gel electrophoresis was developed. Double-strand break production was quantified by densitometric analysis of DNA-fluorescence after staining with ethidium-bromide and determination of the fraction of DNA eluted out of the agarose plugs. Intracellular double-strand break induction and the effect of a 3 h rejoining incubation were investigated following irradiation with 250 kV x-rays and 190 MeV/u carbon- and 295 MeV/u neon-ions. Results and Conclusion: While the DNA damage induced by x-irradiation decreased continuously with penetration depth, a steady increase in the yield of double-strand breaks was observed for particle radiation, reaching distinct maxima at the position of the physical Bragg peaks. Beyond this, the extent of radiation damage dropped drastically. From comparison of DNA damage and calculated dose profiles, relative biological efficiencies (RBEs) for both double-strand break induction and unrejoined strand breaks after 3 h were determined. While RBE for the induction of DNA double-strand breaks decreased continuously with penetration depth, RBE maxima greater than unity were found with carbon- and neon-ions for double-strand break rejoining near the maximum range of the particles. The method presented here allows for a fast and accurate determination of depth profiles of relevant radiobiological effects for mixed particle fields in tissue equivalent

  20. Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

    2009-01-01

    and DNA microarrays technologies.Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water, at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle computations...... dynamics (MD) simulations of a hydrophilic air-water-silica system using the MD package FASTTUBE. We employ quantum chemistry calculation to obtain air-silica interaction parameters for the simulations. Our simulations are based in the following force fields: i) The silica-silica interaction is based...... of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems. For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence of air. Hence...

  1. Water Dynamics in the Hydration Shells of Biomolecules

    Science.gov (United States)

    2017-01-01

    The structure and function of biomolecules are strongly influenced by their hydration shells. Structural fluctuations and molecular excitations of hydrating water molecules cover a broad range in space and time, from individual water molecules to larger pools and from femtosecond to microsecond time scales. Recent progress in theory and molecular dynamics simulations as well as in ultrafast vibrational spectroscopy has led to new and detailed insight into fluctuations of water structure, elementary water motions, electric fields at hydrated biointerfaces, and processes of vibrational relaxation and energy dissipation. Here, we review recent advances in both theory and experiment, focusing on hydrated DNA, proteins, and phospholipids, and compare dynamics in the hydration shells to bulk water. PMID:28248491

  2. Dynamic response of IPEN experimental water loop

    International Nuclear Information System (INIS)

    Faya, A.J.G.; Bassel, W.S.

    1982-10-01

    A mathematical model has been developed to analyze the transient thermal response of the I.P.E.N. water loop during change of power operations. The model is capable of estimating the necessary test section power and heat exchanger mass flow rate for a given operating temperature. It can also determine the maximum heating or cooling rate to avoid thermal shocks in pipes and components. (Author) [pt

  3. Bulk water freezing dynamics on superhydrophobic surfaces

    Science.gov (United States)

    Chavan, S.; Carpenter, J.; Nallapaneni, M.; Chen, J. Y.; Miljkovic, N.

    2017-01-01

    In this study, we elucidate the mechanisms governing the heat-transfer mediated, non-thermodynamic limited, freezing delay on non-wetting surfaces for a variety of characteristic length scales, Lc (volume/surface area, 3 mm commercial superhydrophobic spray coatings, showing a monotonic increase in freezing time with coating thickness. The added thermal resistance of thicker coatings was much larger than that of the nanoscale superhydrophobic features, which reduced the droplet heat transfer and increased the total freezing time. Transient finite element method heat transfer simulations of the water slab freezing process were performed to calculate the overall heat transfer coefficient at the substrate-water/ice interface during freezing, and shown to be in the range of 1-2.5 kW/m2K for these experiments. The results shown here suggest that in order to exploit the heat-transfer mediated freezing delay, thicker superhydrophobic coatings must be deposited on the surface, where the coating resistance is comparable to the bulk water/ice conduction resistance.

  4. Parallel Changes in Intracellular Water Volume and pH Induced by NH3/NH4+ Exposure in Single Neuroblastoma Cells

    Directory of Open Access Journals (Sweden)

    Víctor M. Blanco

    2013-12-01

    Full Text Available Background: Increased blood levels of ammonia (NH3 and ammonium (NH4+, i.e. hyperammonemia, leads to cellular brain edema in humans with acute liver failure. The pathophysiology of this edema is poorly understood. This is partly due to incomplete understanding of the osmotic effects of the pair NH3/NH4+ at the cellular and molecular levels. Cell exposure to solutions containing NH3/NH4+ elicits changes in intracellular pH (pHi, which can in turn affect cell water volume (CWV by activating transport mechanisms that produce net gain or loss of solutes and water. The occurrence of CWV changes caused by NH3/NH4+ has long been suspected, but the mechanisms, magnitude and kinetics of these changes remain unknown. Methods: Using fluorescence imaging microscopy we measured, in real time, parallel changes in pHi and CWV caused by brief exposure to NH3/NH4+ of single cells (N1E-115 neuroblastoma or NG-108 neuroblastoma X glioma loaded with the fluorescent indicator BCECF. Changes in CWV were measured by exciting BCECF at its intracellular isosbestic wavelength (∼438 nm, and pHi was measured ratiometrically. Results: Brief exposure to isosmotic solutions (i.e. having the same osmolality as that of control solutions containing NH4Cl (0.5- 30 mM resulted in a rapid, dose-dependent swelling, followed by isosmotic regulatory volume decrease (iRVD. NH4Cl solutions in which either extracellular [NH3] or [NH4+] was kept constant while the other was changed by varying the pH of the solution, demonstrated that [NH3]o rather than [NH4+]o is the main determinant of the NH4Cl-induced swelling. The iRVD response was sensitive to the anion channel blocker NPPB, and partly dependent on external Ca2+. Upon removal of NH4Cl, cells shrank and displayed isosmotic regulatory volume increase (iRVI. Regulatory volume responses could not be activated by comparable CWV changes produced by anisosmotic solutions, suggesting that membrane stretch or contraction by themselves are

  5. Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

    Science.gov (United States)

    2014-01-01

    Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra. PMID:24479585

  6. Molecular Dynamics Simulations of Water Nanodroplets on Silica Surfaces

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

    2009-01-01

    and DNA microarrays technologies.4,5,6,7,8 Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water,2,9-16 at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle...... computations of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems.3,16,17,18 For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence...

  7. Nonlinear dynamics of boiling water reactors

    International Nuclear Information System (INIS)

    March-Leuba, J.; Cacuci, D.G.; Perez, R.B.

    1983-01-01

    Recent stability tests in Boiling Water Reactors (BWRs) have indicated that these reactors can exhibit the special nonlinear behavior of following a closed trajectory called limit cycle. The existence of a limit cycle corresponds to an oscillation of fixed amplitude and period. During these tests, such oscillations had their amplitudes limited to about +- 15% of the operating power. Since limit cycles are fairly insensitive to parameter variations, it is possible to operate a BWR under conditions that sustain a limit cycle (of fixed amplitude and period) over a finite range of reactor parameters

  8. Collective dynamics of protein hydration water by brillouin neutron spectroscopy.

    Science.gov (United States)

    Orecchini, Andrea; Paciaroni, Alessandro; De Francesco, Alessio; Petrillo, Caterina; Sacchetti, Francesco

    2009-04-08

    By a detailed experimental study of THz dynamics in the ribonuclease protein, we could detect the propagation of coherent collective density fluctuations within the protein hydration shell. The emerging picture indicates the presence of both a dispersing mode, traveling with a speed greater than 3000 m/s, and a nondispersing one, characterized by an almost constant energy of 6-7 meV. In agreement with molecular dynamics simulations [Phys. Rev. Lett. 2002, 89, 275501], the features of the dispersion curves closely resemble those observed in pure liquid water [Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2004, 69, 061203]. On the contrary, the observed damping factors are much larger than in bulk water, with the dispersing mode becoming overdamped at Q = 0.6 A(-1) already. Such novel experimental findings are discussed as a dynamic signature of the disordering effect induced by the protein surface on the local structure of water.

  9. Diuron in water: functional toxicity and intracellular detoxification patterns of active concentrations assayed in tandem by a yeast-based probe.

    Science.gov (United States)

    Dragone, Roberto; Cheng, Rachel; Grasso, Gerardo; Frazzoli, Chiara

    2015-04-01

    A study on the acute and chronic effects of the herbicide diuron was carried out. The test, basing on a yeast cell probe, investigated the interference with cellular catabolism and possible self-detoxification capacity of Saccharomyces cerevisiae. Aerobic respiration was taken as the toxicological end-point. Percentage interference (%r) with cellular respiration was measured in water by increased dissolved O2 concentration (ppm) after exposure to different doses. Interference was calculated through the comparison of respiratory activity of exposed and non-exposed cells. Short-term and long-term (6 and 24 h respectively) exposures were also considered. The test for short-term exposure gave positive %r values except that for 10-6 M (11.11%, 11.76%, 13.33% and 0% for 10-10 M, 10-8 M, 10-7 M and 10-6 M respectively). In the case of long-term exposure the test showed positive %r values, but less effect than short-term exposure until 10-8 M and much higher at 10-6 M (7.41%, 8.82%, 11.76% and 6.06% for 10-10 M, 10-8 M, 10-7 M and 10-6 M respectively). The findings of aerobic respiration as toxicological end-point were in agreement with known mechanisms of toxicity and intracellular detoxification for both the doses and exposure times employed.

  10. Diuron in Water: Functional Toxicity and Intracellular Detoxification Patterns of Active Concentrations Assayed in Tandem by a Yeast-Based Probe

    Directory of Open Access Journals (Sweden)

    Roberto Dragone

    2015-04-01

    Full Text Available A study on the acute and chronic effects of the herbicide diuron was carried out. The test, basing on a yeast cell probe, investigated the interference with cellular catabolism and possible self-detoxification capacity of Saccharomyces cerevisiae. Aerobic respiration was taken as the toxicological end-point. Percentage interference (%r with cellular respiration was measured in water by increased dissolved O2 concentration (ppm after exposure to different doses. Interference was calculated through the comparison of respiratory activity of exposed and non-exposed cells. Short-term and long-term (6 and 24 h respectively exposures were also considered. The test for short-term exposure gave positive %r values except that for 10−6 M (11.11%, 11.76%, 13.33% and 0% for 10−10 M, 10−8 M, 10−7 M and 10−6 M respectively. In the case of long-term exposure the test showed positive %r values, but less effect than short-term exposure until 10−8 M and much higher at 10−6 M (7.41%, 8.82%, 11.76% and 6.06% for 10−10 M, 10−8 M, 10−7 M and 10−6 M respectively. The findings of aerobic respiration as toxicological end-point were in agreement with known mechanisms of toxicity and intracellular detoxification for both the doses and exposure times employed.

  11. Estimating Biofuel Feedstock Water Footprints Using System Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Inman, Daniel; Warner, Ethan; Stright, Dana; Macknick, Jordan; Peck, Corey

    2016-07-01

    Increased biofuel production has prompted concerns about the environmental tradeoffs of biofuels compared to petroleum-based fuels. Biofuel production in general, and feedstock production in particular, is under increased scrutiny. Water footprinting (measuring direct and indirect water use) has been proposed as one measure to evaluate water use in the context of concerns about depleting rural water supplies through activities such as irrigation for large-scale agriculture. Water footprinting literature has often been limited in one or more key aspects: complete assessment across multiple water stocks (e.g., vadose zone, surface, and ground water stocks), geographical resolution of data, consistent representation of many feedstocks, and flexibility to perform scenario analysis. We developed a model called BioSpatial H2O using a system dynamics modeling and database framework. BioSpatial H2O could be used to consistently evaluate the complete water footprints of multiple biomass feedstocks at high geospatial resolutions. BioSpatial H2O has the flexibility to perform simultaneous scenario analysis of current and potential future crops under alternative yield and climate conditions. In this proof-of-concept paper, we modeled corn grain (Zea mays L.) and soybeans (Glycine max) under current conditions as illustrative results. BioSpatial H2O links to a unique database that houses annual spatially explicit climate, soil, and plant physiological data. Parameters from the database are used as inputs to our system dynamics model for estimating annual crop water requirements using daily time steps. Based on our review of the literature, estimated green water footprints are comparable to other modeled results, suggesting that BioSpatial H2O is computationally sound for future scenario analysis. Our modeling framework builds on previous water use analyses to provide a platform for scenario-based assessment. BioSpatial H2O's system dynamics is a flexible and user

  12. Analysis of intracellular and extracellular microcystin variants in sediments and pore waters by accelerated solvent extraction and high performance liquid chromatography-tandem mass spectrometry.

    Science.gov (United States)

    Zastepa, Arthur; Pick, Frances R; Blais, Jules M; Saleem, Ammar

    2015-05-04

    The fate and persistence of microcystin cyanotoxins in aquatic ecosystems remains poorly understood in part due to the lack of analytical methods for microcystins in sediments. Existing methods have been limited to the extraction of a few extracellular microcystins of similar chemistry. We developed a single analytical method, consisting of accelerated solvent extraction, hydrophilic-lipophilic balance solid phase extraction, and reversed phase high performance liquid chromatography-tandem mass spectrometry, suitable for the extraction and quantitation of both intracellular and extracellular cyanotoxins in sediments as well as pore waters. Recoveries of nine microcystins, representing the chemical diversity of microcystins, and nodularin (a marine analogue) ranged between 75 and 98% with one, microcystin-RR (MC-RR), at 50%. Chromatographic separation of these analytes was achieved within 7.5 min and the method detection limits were between 1.1 and 2.5 ng g(-1) dry weight (dw). The robustness of the method was demonstrated on sediment cores collected from seven Canadian lakes of diverse geography and trophic states. Individual microcystin variants reached a maximum concentration of 829 ng g(-1) dw on sediment particles and 132 ng mL(-1) in pore waters and could be detected in sediments as deep as 41 cm (>100 years in age). MC-LR, -RR, and -LA were more often detected while MC-YR, -LY, -LF, and -LW were less common. The analytical method enabled us to estimate sediment-pore water distribution coefficients (K(d)), MC-RR had the highest affinity for sediment particles (log K(d)=1.3) while MC-LA had the lowest affinity (log K(d)=-0.4), partitioning mainly into pore waters. Our findings confirm that sediments serve as a reservoir for microcystins but suggest that some variants may diffuse into overlying water thereby constituting a new route of exposure following the dissipation of toxic blooms. The method is well suited to determine the fate and persistence of different

  13. Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity

    Science.gov (United States)

    2018-01-01

    The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138

  14. Pollution source localization in an urban water supply network based on dynamic water demand.

    Science.gov (United States)

    Yan, Xuesong; Zhu, Zhixin; Li, Tian

    2017-10-27

    Urban water supply networks are susceptible to intentional, accidental chemical, and biological pollution, which pose a threat to the health of consumers. In recent years, drinking-water pollution incidents have occurred frequently, seriously endangering social stability and security. The real-time monitoring for water quality can be effectively implemented by placing sensors in the water supply network. However, locating the source of pollution through the data detection obtained by water quality sensors is a challenging problem. The difficulty lies in the limited number of sensors, large number of water supply network nodes, and dynamic user demand for water, which leads the pollution source localization problem to an uncertainty, large-scale, and dynamic optimization problem. In this paper, we mainly study the dynamics of the pollution source localization problem. Previous studies of pollution source localization assume that hydraulic inputs (e.g., water demand of consumers) are known. However, because of the inherent variability of urban water demand, the problem is essentially a fluctuating dynamic problem of consumer's water demand. In this paper, the water demand is considered to be stochastic in nature and can be described using Gaussian model or autoregressive model. On this basis, an optimization algorithm is proposed based on these two dynamic water demand change models to locate the pollution source. The objective of the proposed algorithm is to find the locations and concentrations of pollution sources that meet the minimum between the analogue and detection values of the sensor. Simulation experiments were conducted using two different sizes of urban water supply network data, and the experimental results were compared with those of the standard genetic algorithm.

  15. Nonlinear dynamics of rotating shallow water methods and advances

    CERN Document Server

    Zeitlin, Vladimir

    2007-01-01

    The rotating shallow water (RSW) model is of wide use as a conceptual tool in geophysical fluid dynamics (GFD), because, in spite of its simplicity, it contains all essential ingredients of atmosphere and ocean dynamics at the synoptic scale, especially in its two- (or multi-) layer version. The book describes recent advances in understanding (in the framework of RSW and related models) of some fundamental GFD problems, such as existence of the slow manifold, dynamical splitting of fast (inertia-gravity waves) and slow (vortices, Rossby waves) motions, nonlinear geostrophic adjustment and wa

  16. Optimizing basin-scale coupled water quantity and water quality management with stochastic dynamic programming

    DEFF Research Database (Denmark)

    Davidsen, Claus; Liu, Suxia; Mo, Xingguo

    2015-01-01

    Few studies address water quality in hydro-economic models, which often focus primarily on optimal allocation of water quantities. Water quality and water quantity are closely coupled, and optimal management with focus solely on either quantity or quality may cause large costs in terms of the oth......-er component. In this study, we couple water quality and water quantity in a joint hydro-economic catchment-scale optimization problem. Stochastic dynamic programming (SDP) is used to minimize the basin-wide total costs arising from water allocation, water curtailment and water treatment. The simple water...... quality module can handle conservative pollutants, first order depletion and non-linear reactions. For demonstration purposes, we model pollutant releases as biochemical oxygen demand (BOD) and use the Streeter-Phelps equation for oxygen deficit to compute the resulting min-imum dissolved oxygen...

  17. Water Tunnel Studies of Dynamic Wing Flap Effects

    Science.gov (United States)

    2016-06-01

    NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS Approved for public release; distribution is unlimited WATER TUNNEL...Master’s Thesis 4. TITLE AND SUBTITLE WATER TUNNEL STUDIES OF DYNAMIC WING FLAP EFFECTS 5. FUNDING NUMBERS 6. AUTHOR(S) Edgar E. González 7. PERFORMING...ABSTRACT (maximum 200 words ) The flow features developing over a two-element NACA 0012 airfoil, with the rear portion serving as a trailing edge flap

  18. Temporal dynamics of blue and green virtual water trade networks

    Science.gov (United States)

    Konar, M.; Dalin, C.; Hanasaki, N.; Rinaldo, A.; Rodriguez-Iturbe, I.

    2012-12-01

    Global food security increasingly relies on the trade of food commodities. Freshwater resources are essential to agricultural production and are thus embodied in the trade of food commodities, referred to as "virtual water trade." Agricultural production predominantly relies on rainwater (i.e., "green water"), though irrigation (i.e., "blue water") does play an important role. These different sources of water have distinctly different opportunity costs, which may be reflected in the way these resources are traded. Thus, the temporal dynamics of the virtual water trade networks from these distinct water sources require characterization. We find that 42 × 109 m3 blue and 310 × 109 m3 green water was traded in 1986, growing to 78 × 109 m3 blue and 594 × 109 m3 green water traded in 2008. Three nations dominate the export of green water resources: the USA, Argentina, and Brazil. As a country increases its export trade partners it tends to export relatively more blue water. However, as a country increases its import trade partners it does not preferentially import water from a specific source. The amount of virtual water that a country imports by increasing its import trade partners has been decreasing over time, with the exception of the soy trade. Both blue and green virtual water networks are efficient: 119 × 109 m3 blue and 105 × 109 m3 green water were saved in 2008. Importantly, trade has been increasingly saving water over time, due to the intensification of crop trade on more water-efficient links.

  19. Evaluating water conservation and reuse policies using a dynamic water balance model.

    Science.gov (United States)

    Qaiser, Kamal; Ahmad, Sajjad; Johnson, Walter; Batista, Jacimaria R

    2013-02-01

    A dynamic water balance model is created to examine the effects of different water conservation policies and recycled water use on water demand and supply in a region faced with water shortages and significant population growth, the Las Vegas Valley (LVV). The model, developed using system dynamics approach, includes an unusual component of the water system, return flow credits, where credits are accrued for returning treated wastewater to the water supply source. In LVV, Lake Mead serves as, both the drinking water source and the receiving body for treated wastewater. LVV has a consumptive use allocation from Lake Mead but return flow credits allow the water agency to pull out additional water equal to the amount returned as treated wastewater. This backdrop results in a scenario in which conservation may cause a decline in the available water supply. Current water use in LVV is 945 lpcd (250 gpcd), which the water agency aims to reduce to 752 lpcd (199 gpcd) by 2035, mainly through water conservation. Different conservation policies focused on indoor and outdoor water use, along with different population growth scenarios, are modeled for their effects on the water demand and supply. Major contribution of this study is in highlighting the importance of outdoor water conservation and the effectiveness of reducing population growth rate in addressing the future water shortages. The water agency target to decrease consumption, if met completely through outdoor conservation, coupled with lower population growth rate, can potentially satisfy the Valley's water demands through 2035.

  20. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.; Eng, Peter J.; Blumberger, Jochen; Rosso, Kevin M.

    2017-02-08

    The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

  1. A dynamic human water and electrolyte balance model for verification and optimization of life support systems in space flight applications

    Science.gov (United States)

    Hager, P.; Czupalla, M.; Walter, U.

    2010-11-01

    In this paper we report on the development of a dynamic MATLAB SIMULINK® model for the water and electrolyte balance inside the human body. This model is part of an environmentally sensitive dynamic human model for the optimization and verification of environmental control and life support systems (ECLSS) in space flight applications. An ECLSS provides all vital supplies for supporting human life on board a spacecraft. As human space flight today focuses on medium- to long-term missions, the strategy in ECLSS is shifting to closed loop systems. For these systems the dynamic stability and function over long duration are essential. However, the only evaluation and rating methods for ECLSS up to now are either expensive trial and error breadboarding strategies or static and semi-dynamic simulations. In order to overcome this mismatch the Exploration Group at Technische Universität München (TUM) is developing a dynamic environmental simulation, the "Virtual Habitat" (V-HAB). The central element of this simulation is the dynamic and environmentally sensitive human model. The water subsystem simulation of the human model discussed in this paper is of vital importance for the efficiency of possible ECLSS optimizations, as an over- or under-scaled water subsystem would have an adverse effect on the overall mass budget. On the other hand water has a pivotal role in the human organism. Water accounts for about 60% of the total body mass and is educt and product of numerous metabolic reactions. It is a transport medium for solutes and, due to its high evaporation enthalpy, provides the most potent medium for heat load dissipation. In a system engineering approach the human water balance was worked out by simulating the human body's subsystems and their interactions. The body fluids were assumed to reside in three compartments: blood plasma, interstitial fluid and intracellular fluid. In addition, the active and passive transport of water and solutes between those

  2. Socioeconomic dynamics of water quality in the Egyptian Nile

    Science.gov (United States)

    Malik, Maheen; Nisar, Zainab; Karakatsanis, Georgios

    2016-04-01

    The Nile River remains the most important source of freshwater for Egypt as it accounts for nearly all of the country's drinking and irrigation water. About 95% of the total population is accounted to live along the Banks of the Nile(1). Therefore, water quality deterioration in addition to general natural scarcity of water in the region(2) is the main driver for carrying out this study. What further aggravates this issue is the water conflict in the Blue Nile region. The study evaluates different water quality parameters and their concentrations in the Egyptian Nile; further assessing the temporal dynamics of water quality in the area with (a) the Environmental Kuznets Curve (EKC)(3) and (b) the Jevons Paradox (JP)(4) in order to identify water quality improvements or degradations using selected socioeconomic variables(5). For this purpose various environmental indicators including BOD, COD, DO, Phosphorus and TDS were plotted against different economic variables including Population, Gross Domestic Product (GDP), Annual Fresh Water Withdrawal and Improved Water Source. Mathematically, this was expressed by 2nd and 3rd degree polynomial regressions generating the EKC and JP respectively. The basic goal of the regression analysis is to model and highlight the dynamic trend of water quality indicators in relation to their established permissible limits, which will allow the identification of optimal future water quality policies. The results clearly indicate that the dependency of water quality indicators on socioeconomic variables differs for every indicator; while COD was above the permissible limits in all the cases despite of its decreasing trend in each case, BOD and phosphate signified increasing concentrations for the future, if they continue to follow the present trend. This could be an indication of rebound effect explained by the Jevons Paradox i.e. water quality deterioration after its improvement, either due to increase of population or intensification

  3. Dynamic water accounting in heavily committed river basins

    Science.gov (United States)

    Tilmant, Amaury; Marques, Guilherme

    2014-05-01

    Many river basins throughout the world are increasingly under pressure as water demands keep rising due to population growth, industrialization, urbanization and rising living standards. In the past, the typical answer to meet those demands focused on the supply-side and involved the construction of hydraulic infrastructures to capture more water from surface water bodies and from aquifers. As river basins were being more and more developed, downstream water users and ecosystems have become increasingly dependant on the management actions taken by upstream users. The increased interconnectedness between water users, aquatic ecosystems and the built environment is further compounded by climate change and its impact on the water cycle. Those pressures mean that it has become increasingly important to measure and account for changes in water fluxes and their corresponding economic value as they progress throughout the river system. Such basin water accounting should provide policy makers with important information regarding the relative contribution of each water user, infrastructure and management decision to the overall economic value of the river basin. This paper presents a dynamic water accounting approach whereby the entire river basin is considered as a value chain with multiple services including production and storage. Water users and reservoirs operators are considered as economic agents who can exchange water with their hydraulic neighbors at a price corresponding to the marginal value of water. Effective water accounting is made possible by keeping track of all water fluxes and their corresponding transactions using the results of a hydro-economic model. The proposed approach is illustrated with the Eastern Nile River basin in Africa.

  4. Dynamics of Biofilm Regrowth in Drinking Water Distribution Systems.

    Science.gov (United States)

    Douterelo, I; Husband, S; Loza, V; Boxall, J

    2016-07-15

    The majority of biomass within water distribution systems is in the form of attached biofilm. This is known to be central to drinking water quality degradation following treatment, yet little understanding of the dynamics of these highly heterogeneous communities exists. This paper presents original information on such dynamics, with findings demonstrating patterns of material accumulation, seasonality, and influential factors. Rigorous flushing operations repeated over a 1-year period on an operational chlorinated system in the United Kingdom are presented here. Intensive monitoring and sampling were undertaken, including time-series turbidity and detailed microbial analysis using 16S rRNA Illumina MiSeq sequencing. The results show that bacterial dynamics were influenced by differences in the supplied water and by the material remaining attached to the pipe wall following flushing. Turbidity, metals, and phosphate were the main factors correlated with the distribution of bacteria in the samples. Coupled with the lack of inhibition of biofilm development due to residual chlorine, this suggests that limiting inorganic nutrients, rather than organic carbon, might be a viable component in treatment strategies to manage biofilms. The research also showed that repeat flushing exerted beneficial selective pressure, giving another reason for flushing being a viable advantageous biofilm management option. This work advances our understanding of microbiological processes in drinking water distribution systems and helps inform strategies to optimize asset performance. This research provides novel information regarding the dynamics of biofilm formation in real drinking water distribution systems made of different materials. This new knowledge on microbiological process in water supply systems can be used to optimize the performance of the distribution network and to guarantee safe and good-quality drinking water to consumers. Copyright © 2016 Douterelo et al.

  5. Is dynamic heterogeneity of water in presence of a protein ...

    Indian Academy of Sciences (India)

    Abstract. Rotational and translational dynamic heterogeneities (DHs) of ambient aqueous solutions of trimethylamine-N-oxide (TMAO) and tetramethylurea (TMU) at several solute concentrations have been inves- tigated and compared. Motional characteristics of water molecules at solute interfaces and in bulk solutions.

  6. Analysis of Dynamic Characteristics of Water Injection Pump

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jong Myeong; Lee, Jeong Hoon; Ha, Jeong Min; Ahn, Byung Hyun; Kim, Won Cheol; Choi, Byeong Keun [Gyeongsang Nat' l Univ., Jinju (Korea, Republic of)

    2013-12-15

    Water injection pump outputs oil with high pressure during this process, seawater is injected into the well to recover the well pressure and maintain high productivity. A water injection pump has high productivity, and herefore, it serves as a key piece of equipment in marine plants. In this light, water injection pumps are being studied widely in industry. In this study, the rotor dynamics is analyzed to determine the natural frequency according to the bearing stiffness and operation speed change. This study aims to establish the pump reliability through critical speed, stability, and unbalance response analysis.

  7. Soil Water Dynamics In Central Europe and Brazil

    DEFF Research Database (Denmark)

    Klein, Markus; Mahler, Claudio F.; Trapp, Stefan

    2000-01-01

    The comprehension of the soil water dynamics is important for the study of environmental processes. Precipitation, temperature, and water balance of Rio de Janeiro, Southeast Brazil and locations in Germany, Central Europe, are significantly different. Experience from one region could not be used...... on both approaches are applied to an actual case with the conditions in Germany. This case is also analyzed under the conditions of Rio de Janeiro. The effects of tropical environmental conditions on water transport in unsaturated soils are also discussed....

  8. Molecular dynamics simulations of lysozyme in water/sugar solutions

    Energy Technology Data Exchange (ETDEWEB)

    Lerbret, A. [Department of Food Science, Cornell University, 101 Stocking Hall, Ithaca, NY 14853 (United States); Affouard, F. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)], E-mail: frederic.affouard@univ-lille1.fr; Bordat, P. [Laboratoire de Chimie Theorique et de Physico-Chimie Moleculaire, UMR 5624, Universite de Pau et des Pays de l' Adour, 64000 Pau (France); Hedoux, A.; Guinet, Y.; Descamps, M. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)

    2008-04-18

    Structural and dynamical properties of the solvent at the protein/solvent interface have been investigated by molecular dynamics simulations of lysozyme in trehalose, maltose and sucrose solutions. Results are discussed in the framework of the bioprotection phenomena. The analysis of the relative concentration of water oxygen atoms around lysozyme suggests that lysozyme is preferentially hydrated. When comparing the three sugars, trehalose is seen more excluded than maltose and sucrose. The preferential exclusion of sugars from the protein surface induces some differences in the behavior of trehalose and maltose, particularly at 50 and 60 wt% concentrations, that are not observed experimentally in binary sugar/mixtures. The dynamical slowing down of the solvent is suggested to mainly arise from the homogeneity of the water/sugar matrices controlled by the percolation of the sugar hydrogen bonds networks. Furthermore, lysozyme strongly increases relaxation times of solvent molecules at the protein/solvent interface.

  9. Effect of water table dynamics on land surface hydrologic memory

    Science.gov (United States)

    Lo, Min-Hui; Famiglietti, James S.

    2010-11-01

    The representation of groundwater dynamics in land surface models has received considerable attention in recent years. Most studies have found that soil moisture increases after adding a groundwater component because of the additional supply of water to the root zone. However, the effect of groundwater on land surface hydrologic memory (persistence) has not been explored thoroughly. In this study we investigate the effect of water table dynamics on National Center for Atmospheric Research Community Land Model hydrologic simulations in terms of land surface hydrologic memory. Unlike soil water or evapotranspiration, results show that land surface hydrologic memory does not always increase after adding a groundwater component. In regions where the water table level is intermediate, land surface hydrologic memory can even decrease, which occurs when soil moisture and capillary rise from groundwater are not in phase with each other. Further, we explore the hypothesis that in addition to atmospheric forcing, groundwater variations may also play an important role in affecting land surface hydrologic memory. Analyses show that feedbacks of groundwater on land surface hydrologic memory can be positive, negative, or neutral, depending on water table dynamics. In regions where the water table is shallow, the damping process of soil moisture variations by groundwater is not significant, and soil moisture variations are mostly controlled by random noise from atmospheric forcing. In contrast, in regions where the water table is very deep, capillary fluxes from groundwater are small, having limited potential to affect soil moisture variations. Therefore, a positive feedback of groundwater to land surface hydrologic memory is observed in a transition zone between deep and shallow water tables, where capillary fluxes act as a buffer by reducing high-frequency soil moisture variations resulting in longer land surface hydrologic memory.

  10. Water dynamics in a bean crop (Phaseolus vulgaris)

    International Nuclear Information System (INIS)

    Calvache, Marcelo; Garcia, Carlos.

    1987-01-01

    The dynamics of water was studied at 'La Tola', Experimental Teaching Center of the Central University of Ecuador, in a Sandy-Ioan, typic Haplustoll soil, in wich beans were growing. All the components of the crop water balance were determined. Real evapotranspiration was in direct relation to the growth of the crop, reaching its maximum value of 4.9 mm day-1, at pod setting, then decreasing slowly until maturation of the kernels. Up to 1 meter depth, water loss by drainage depended on rainfall, reaching up to 24% of the total water loss: the soil layer supplying most of the water for the use of the crop was between 0-40 cm, where the root activity was greatest

  11. Transcriptome Dynamics of Pseudomonas putida KT2440 under Water Stress

    DEFF Research Database (Denmark)

    Gülez, Gamze; Dechesne, Arnaud; Workman, Christopher

    2012-01-01

    Water deprivation can be a major stressor to microbial life in surface and subsurface soil. In unsaturated soils, the matric potential (Ψm) is often the main component of the water potential, which measures the thermodynamic availability of water. A low matric potential usually translates...... into water forming thin liquid films in the soil pores. Little is known of how bacteria respond to such conditions, where, in addition to facing water deprivation that might impair their metabolism, they have to adapt their dispersal strategy as swimming motility may be compromised. Using the pressurized...... porous surface model (PPSM), which allows creation of thin liquid films by controlling Ψm, we examined the transcriptome dynamics of Pseudomonas putida KT2440. We identified the differentially expressed genes in cells exposed to a mild matric stress (–0.4 MPa) for 4, 24, or 72 h. The major response...

  12. Hot Water after the Cold War – Water Policy Dynamics in (Semi-Authoritarian States

    Directory of Open Access Journals (Sweden)

    Peter P. Mollinga

    2010-10-01

    Full Text Available This introductory article of the special section introduces the central question that the section addresses: do water policy dynamics in (semi-authoritarian states have specific features as compared to other state forms? The article situates the question in the post-Cold War global water governance dynamics, argues that the state is a useful and required entry point for water policy analysis, explores the meaning of (semi-authoritarian as a category, and finally introduces the three papers, which are on China, South Africa and Vietnam.

  13. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

    1994-12-31

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies.

  14. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    International Nuclear Information System (INIS)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P.

    1994-01-01

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies

  15. Water, gravity and trees: Relationship of tree-ring widths and total water storage dynamics

    Science.gov (United States)

    Creutzfeldt, B.; Heinrich, I.; Merz, B.; Blume, T.; Güntner, A.

    2012-04-01

    Water stored in the subsurface as groundwater or soil moisture is the main fresh water source not only for drinking water and food production but also for the natural vegetation. In a changing environment water availability becomes a critical issue in many different regions. Long-term observations of the past are needed to improve the understanding of the hydrological system and the prediction of future developments. Tree ring data have repeatedly proved to be valuable sources for reconstructing long-term climate dynamics, e.g. temperature, precipitation and different hydrological variables. In water-limited environments, tree growth is primarily influenced by total water stored in the subsurface and hence, tree-ring records usually contain information about subsurface water storage. The challenge is to retrieve the information on total water storage from tree rings, because a training dataset of water stored in the sub-surface is required for calibration against the tree-ring series. However, measuring water stored in the subsurface is notoriously difficult. We here present high-precision temporal gravimeter measurements which allow for the depth-integrated quantification of total water storage dynamics at the field scale. In this study, we evaluate the relationship of total water storage change and tree ring growth also in the context of the complex interactions of other meteorological forcing factors. A tree-ring chronology was derived from a Norway spruce stand in the Bavarian Forest, Germany. Total water storage dynamics were measured directly by the superconducting gravimeter of the Geodetic Observatory Wettzell for a 9-years period. Time series were extended to 63-years period by a hydrological model using gravity data as the only calibration constrain. Finally, water storage changes were reconstructed based on the relationship between the hydrological model and the tree-ring chronology. Measurement results indicate that tree-ring growth is primarily

  16. Molecular Dynamics Investigation of Cl− and Water Transport through a Eukaryotic CLC Transporter

    Science.gov (United States)

    Cheng, Mary Hongying; Coalson, Rob D.

    2012-01-01

    Early crystal structures of prokaryotic CLC proteins identified three Cl– binding sites: internal (Sint), central (Scen), and external (Sext). A conserved external GLU (GLUex) residue acts as a gate competing for Sext. Recently, the first crystal structure of a eukaryotic transporter, CmCLC, revealed that in this transporter GLUex competes instead for Scen. Here, we use molecular dynamics simulations to investigate Cl– transport through CmCLC. The gating and Cl–/H+ transport cycle are inferred through comparative molecular dynamics simulations with protonated and deprotonated GLUex in the presence/absence of external potentials. Adaptive biasing force calculations are employed to estimate the potential of mean force profiles associated with transport of a Cl– ion from Sext to Sint, depending on the Cl– occupancy of other sites. Our simulations demonstrate that protonation of GLUex is essential for Cl– transport from Sext to Scen. The Scen site may be occupied by two Cl– ions simultaneously due to a high energy barrier (∼8 Kcal/mol) for a single Cl– ion to translocate from Scen to Sint. Binding two Cl– ions to Scen induces a continuous water wire from Scen to the extracellular solution through the side chain of the GLUex gate. This may initiate deprotonation of GLUex, which then drives the two Cl– ions out of Scen toward the intracellular side via two putative Cl– transport paths. Finally, a conformational cycle is proposed that would account for the exchange stoichiometry. PMID:22455919

  17. Water Quality Dynamics of Urban Water Bodies during Flooding in Can Tho City, Vietnam

    Directory of Open Access Journals (Sweden)

    Hong Quan Nguyen

    2017-04-01

    Full Text Available Water pollution associated with flooding is one of the major problems in cities in the global South. However, studies of water quality dynamics during flood events are not often reported in literature, probably due to difficult conditions for sampling during flood events. Water quality parameters in open water (canals, rivers, and lakes, flood water on roads and water in sewers have been monitored during the extreme fluvial flood event on 7 October 2013 in the city of Can Tho, Vietnam. This is the pioneering study of urban flood water pollution in real time in Vietnam. The results showed that water quality is very dynamic during flooding, especially at the beginning of the event. In addition, it was observed that the pathogen and contaminant levels in the flood water are almost as high as in sewers. The findings show that population exposed to flood water runs a health risk that is nearly equal to that of being in contact with sewer water. Therefore, the people of Can Tho not only face physical risk due to flooding, but are also exposed to health risks.

  18. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne; Eng, Peter; Blumberger, Jochen; Rosso, Kevin M.

    2017-02-08

    Metal oxide growth, dissolution, and redox reactivity depend on the structure and dynamics at the interface with aqueous solution. We present the most definitive analysis to date of the hydrated naturally abundant r-cut (11$\\bar{0}$2) termination of the iron oxide hematite (α-Fe2O3). In situ synchrotron X-ray scattering analysis reveals a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Large-scale hybrid-functional density functional theory-based molecular dynamics (DFT-MD) simulations show how this structure is dynamically stabilized by picosecond exchange between aquo groups and adsorbed water, even under nominally dry conditions. Surface pKa prediction based on bond valence analysis suggests that water exchange may influence the proton transfer reactions associated with acid/base reactivity at the interface. Our findings rectify inconsistencies between existing models and may be extended to resolving more complex electrochemical phenomena at metal oxide-water interfaces.

  19. Effects of Dimerization of Serratia marcescens Endonuclease on Water Dynamics.

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Chuanying; Beck, Brian W.; Krause, Kurt; Weksberg, Tiffany E.; Pettitt, Bernard M.

    2007-02-15

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The dynamics and structure of Serratia marcescens endonuclease and its neighboring solvent are investigated by molecular dynamics (MD). Comparisons are made with structural and biochemical experiments. The dimer form is physiologic and functions more processively than the monomer. We previously found a channel formed by connected clusters of waters from the active site to the dimer interface. Here, we show that dimerization clearly changes correlations in the water structure and dynamics in the active site not seen in the monomer. Our results indicate that water at the active sites of the dimer is less affected compared with bulk solvent than in the monomer where it has much slower characteristic relaxation times. Given that water is a required participant in the reaction, this gives a clear advantage to dimerization in the absence of an apparent ability to use both active sites simultaneously.

  20. Validation of the dynamic model for a pressurized water reactor

    International Nuclear Information System (INIS)

    Zwingelstein, Gilles.

    1979-01-01

    Dynamic model validation is a necessary procedure to assure that the developed empirical or physical models are satisfactorily representing the dynamic behavior of the actual plant during normal or abnormal transients. For small transients, physical models which represent isolated core, isolated steam generator and the overall pressurized water reactor are described. Using data collected during the step power changes that occured during the startup procedures, comparisons of experimental and actual transients are given at 30% and 100% of full power. The agreement between the transients derived from the model and those recorded on the plant indicates that the developed models are well suited for use for functional or control studies

  1. Molecular Dynamics Studies of Overbased Detergents on a Water Surface.

    Science.gov (United States)

    Bodnarchuk, M S; Dini, D; Heyes, D M; Breakspear, A; Chahine, S

    2017-07-25

    Molecular dynamics (MD) simulations are reported of model overbased detergent nanoparticles on a model water surface which mimic their behavior on a Langmuir trough or large water droplet in engine oil. The simulations predict that the structure of the nanoparticle on a water surface is different to when it is immersed in a bulk hydrophobic solvent. The surfactant tails are partly directed out of the water, while the carbonate core maximizes its extent of contact with the water. Umbrella sampling calculations of the potential of mean force between two particles showed that they are associated with varying degrees with a maximum binding free energy of ca. 10 k B T for the salicylate stabilized particle, ca. 8 k B T for a sulfurized alkyl phenate stabilized particle, and ca. 5 k B T for a sulfonate stabilized particle. The differences in the strength of attraction depend on the proximity of nearest approach and the energy penalty associated with the disruption of the hydration shell of water molecules around the calcium carbonate core when the two particles approach. This is greatest for the sulfonate particle, which partially loses the surfactant ions to the solution, and least for the salicylate, which forms the weakest water "cage". The particles are separated by a water hydration layer, even at the point of closest approach.

  2. Beaver Mediated Water Table Dynamics in Mountain Peatlands

    Science.gov (United States)

    Karran, D. J.; Westbrook, C.; Bedard-Haughn, A.

    2016-12-01

    Water table dynamics play an important role in the ecological and biogeochemical processes that regulate carbon and water storage in peatlands. Beaver are common in these habitats and the dams they build have been shown to raise water tables in other environments. However, the impact of beaver dams in peatlands, where water tables rest close to the surface, has yet to be determined. We monitored a network of 50 shallow wells in a Canadian Rocky Mountain peatland for 6 years. During this period, a beaver colony was maintaining a number of beaver ponds for four years until a flood event removed the colony from the area and breached some of the dams. Two more years of data were collected after the flood event to assess whether the dams enhanced groundwater storage. Beaver dams raised water tables just as they do in other environments. Furthermore, water tables within 100 meters of beaver dams were more stable than those further away and water table stability overall was greater before the flood event. Our results suggest the presence/absence of beaver in peatlands has implications for groundwater water storage and overall system function.

  3. POSTFUNDOPLICATION DYSPHAGIA CAUSES SIMILAR WATER INGESTION DYNAMICS AS ACHALASIA.

    Science.gov (United States)

    Dantas, Roberto Oliveira; Santos, Carla Manfredi; Cassiani, Rachel Aguiar; Alves, Leda Maria Tavares; Nascimento, Weslania Viviane

    2016-01-01

    - After surgical treatment of gastroesophageal reflux disease dysphagia is a symptom in the majority of patients, with decrease in intensity over time. However, some patients may have persistent dysphagia. - The objective of this investigation was to evaluate the dynamics of water ingestion in patients with postfundoplication dysphagia compared with patients with dysphagia caused by achalasia, idiopathic or consequent to Chagas' disease, and controls. - Thirty-three patients with postfundoplication dysphagia, assessed more than one year after surgery, together with 50 patients with Chagas' disease, 27 patients with idiopathic achalasia and 88 controls were all evaluated by the water swallow test. They drunk, in triplicate, 50 mL of water without breaks while being precisely timed and the number of swallows counted. Also measured was: (a) inter-swallows interval - the time to complete the task, divided by the number of swallows during the task; (b) swallowing flow - volume drunk divided by the time taken; (c) volume of each swallow - volume drunk divided by the number of swallows. - Patients with postfundoplication dysphagia, Chagas' disease and idiopathic achalasia took longer to ingest all the volume, had an increased number of swallows, an increase in interval between swallows, a decrease in swallowing flow and a decrease in water volume of each swallow compared with the controls. There was no difference between the three groups of patients. There was no correlation between postfundoplication time and the results. - It was concluded that patients with postfundoplication dysphagia have similar water ingestion dynamics as patients with achalasia.

  4. Fly ash dynamics in soil-water systems

    International Nuclear Information System (INIS)

    Sharma, S.; Fulekar, M.H.; Jayalakshmi, C.P.

    1989-01-01

    Studies regarding the effluents and coal ashes (or fly ash) resulting from coal burning are numerous, but their disposal and interactions with the soil and water systems and their detailed environmental impact assessment with concrete status reports on a global scale are scanty. Fly ash dynamics in soil and water systems are reviewed. After detailing the physical composition of fly ash, physicochemical changes in soil properties due to fly ash amendment are summarized. Areas covered include texture and bulk density, moisture retention, change in chemical equilibria, and effects of fly ash on soil microorganisms. Plant growth in amended soils is discussed, as well as plant uptake and accumulation of trace elements. In order to analyze the effect of fly ash on the physicochemical properties of water, several factors must be considered, including surface morphology of fly ash, pH of the ash sluice water, pH adjustments, leachability and solubility, and suspended ash and settling. The dynamics of fly ash in water systems is important due to pollution of groundwater resources from toxic components such as trace metals. Other factors summarized are bioaccumulation and biomagnification, human health effects of contaminants, and the impact of radionuclides in fly ash. Future research needs should focus on reduction of the environmental impact of fly ash and increasing utilization of fly ash as a soil amendment. 110 refs., 2 figs., 10 tabs

  5. Modeling HIV-1 intracellular replication: two simulation approaches

    NARCIS (Netherlands)

    Zarrabi, N.; Mancini, E.; Tay, J.; Shahand, S.; Sloot, P.M.A.

    2010-01-01

    Many mathematical and computational models have been developed to investigate the complexity of HIV dynamics, immune response and drug therapy. However, there are not many models which consider the dynamics of virus intracellular replication at a single level. We propose a model of HIV intracellular

  6. Evidence on dynamic effects in the water content – water potential relation of building materials

    DEFF Research Database (Denmark)

    Scheffler, Gregor Albrecht; Plagge, Rudolf

    2008-01-01

    static and dynamic moisture storage data and the more pronounced was the corresponding dynamic hysteresis. The paper thus provides clear experimental evidence on dynamic effects in the water content – water potential relation of building materials. By that, data published by previous authors as Topp et......Hygrothermal simulation has become a widely applied tool for the design and assessment of building structures under possible indoor and outdoor climatic conditions. One of the most important prerequisites of such simulations is reliable material data. Different approaches exist here to derive...... the required material functions, i.e. the moisture storage characteristic and the liquid water conductivity, from measured basic properties. The current state of the art in material modelling as well as the corresponding transport theory implies that the moisture transport function is unique...

  7. Orientational order and dynamics of water in bulk and in aqueous solutions of uranyl ions

    International Nuclear Information System (INIS)

    Chopra, Manish; Choudhury, Niharendu

    2014-01-01

    Molecular dynamics simulations in canonical ensemble of aqueous solutions of uranyl nitrate and bulk water at ambient condition have been carried out to investigate orientational order and dynamics of water. The orientational distributions of water around a central water molecule in bulk water and around a uranyl ion in an aqueous uranyl solution have been calculated. Orientational dynamics of water in bulk and in aqueous uranyl nitrate solution have also been analysed. (author)

  8. Dynamic contact angle of water-based titanium oxide nanofluid

    Science.gov (United States)

    2013-01-01

    This paper presents an investigation into spreading dynamics and dynamic contact angle of TiO2-deionized water nanofluids. Two mechanisms of energy dissipation, (1) contact line friction and (2) wedge film viscosity, govern the dynamics of contact line motion. The primary stage of spreading has the contact line friction as the dominant dissipative mechanism. At the secondary stage of spreading, the wedge film viscosity is the dominant dissipative mechanism. A theoretical model based on combination of molecular kinetic theory and hydrodynamic theory which incorporates non-Newtonian viscosity of solutions is used. The model agreement with experimental data is reasonable. Complex interparticle interactions, local pinning of the contact line, and variations in solid–liquid interfacial tension are attributed to errors. PMID:23759071

  9. Effect of supercritical water shell on cavitation bubble dynamics

    International Nuclear Information System (INIS)

    Shao Wei-Hang; Chen Wei-Zhong

    2015-01-01

    Based on reported experimental data, a new model for single cavitation bubble dynamics is proposed considering a supercritical water (SCW) shell surrounding the bubble. Theoretical investigations show that the SCW shell apparently slows down the oscillation of the bubble and cools the gas temperature inside the collapsing bubble. Furthermore, the model is simplified to a Rayleigh–Plesset-like equation for a thin SCW shell. The dependence of the bubble dynamics on the thickness and density of the SCW shell is studied. The results show the bubble dynamics depends on the thickness but is insensitive to the density of the SCW shell. The thicker the SCW shell is, the smaller are the wall velocity and the gas temperature in the bubble. In the authors’ opinion, the SCW shell works as a buffering agent. In collapsing, it is compressed to absorb a good deal of the work transformed into the bubble internal energy during bubble collapse so that it weakens the bubble oscillations. (paper)

  10. Mechanisms of Acceleration and Retardation of Water Dynamics by Ions

    Czech Academy of Sciences Publication Activity Database

    Stirnemann, G.; Wernersson, Erik; Jungwirth, Pavel; Laage, D.

    2013-01-01

    Roč. 135, č. 32 (2013), s. 11824-11831 ISSN 0002-7863 R&D Projects: GA ČR GBP208/12/G016 Grant - others:European Research Council(XE) FP7-279977 Institutional support: RVO:61388963 Keywords : ions * water * molecular dynamics * NMR * IR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 11.444, year: 2013

  11. Water and suspended sediment dynamics in the Sungai Selangor estuary

    International Nuclear Information System (INIS)

    Abdul Kadir Ishak; Kamarudin Samuding; Nazrul Hizam Yusoff

    2000-01-01

    Observations of salinity, temperature, suspended sediment concentration (SSC) and tidal current velocity were made in the lower and along the longitudinal axis sungai Selangor estuary over near-spring cycles. The variations of these parameters at the measurement stations and along the channel are presented to illustrate the water and sediment dynamics in the estuary. The results shows that the Sungai Selangor estuary changes from a partially-mixed type during neaps to a well-mixed one during springs. promoted by stronger tidal energy during the higher tidal ranges. The strong neap density stratification is also promoted by the high river discharges during the measurement period maximum concentration of suspended sediment 2000 mg,'/) occurs during maximum current velocities both during flood and ebb. The maximum salinity was achieved during high water slack but the salt water was totally flushed out of estuary during low water springs. The longitudinal axis measurement indicates that a partially-developed zone of turbidity maximum with a sediment concentration over 1000 mg/l was observed at the limit of salt water intrusion in salinity range less than 1 ppt. Tidal pumping as oppose to the estuarine circulation is the more dominant factor in the maximum formation as the salt water is totally excluded at low water. (author)

  12. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    Science.gov (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  13. Effect of surface hydrophobicity on the dynamics of water at the nanoscale confinement: A molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Choudhury, Niharendu

    2013-01-01

    Highlights: • We present atomistic MD simulation of water confined between two paraffin-like plates. • Effect of plate hydrophobicity on the confined water dynamics is investigated. • Diffusivity of confined water is calculated from mean squared displacements. • Rotational dynamics of the confined water has bimodal nature of relaxation. • Monotonic dependence of translational and rotational dynamics on hydrophobicity. - Abstract: We present detailed molecular dynamics simulations of water in and around a pair of plates immersed in water to investigate the effect of degree of hydrophobicity or hydrophilicity of the plates on dynamics of water confined between the two plates. The nature of the plate has been tuned from hydrophobic to hydrophilic and vice versa by varying plate-water dispersion interaction. Analyses of the translational dynamics as performed by calculating mean squared displacements of the confined water reveal a monotonically decreasing trend of the diffusivity with increasing hydrophilicity of the plates. Orientational dynamics of the confined water also follows the same monotonic trend. Although orientational time constant almost does not change with the increase of plate-water dispersion interaction in the hydrophobic regime corresponding to the smaller plate-water attraction, it changes considerably in the hydrophilic regime corresponding to larger plate-water dispersion interactions

  14. Dynamic Stackelberg game model for water rationalization in drought emergency

    Science.gov (United States)

    Kicsiny, R.; Piscopo, V.; Scarelli, A.; Varga, Z.

    2014-09-01

    In water resource management, in case of a limited resource, there is a conflict situation between different consumers. In this paper, a dynamic game-theoretical model is suggested for the solution of such conflict. Let us suppose that in a region, water supply is based on a given aquifer, from which a quantity of effective reserve can be used without damaging the aquifer, and a long drought is foreseen. The use of water is divided between the social sector represented by the local authority, and the production sector, in our case, simplified to a single agricultural producer using water for irrigation; they are the players in the game. For a fixed time period, every day, a given amount is available, from which first the authority, then the producer takes a proportion, which corresponds to the strategy choices of the players. A price function is given, which depends on the total available reserve, the payoffs of both players are quantified as their net incomes for the whole period: for the producer: profit from selling the product minus price of water and tax paid, for the authority: tax received plus the gain for the authority from selling the water bought to the social sector minus price of water purchased. A solution (equilibrium) of the game consists of such strategy choices of both players, with which each player maximizes her/his total payoff (over the whole time horizon of the game) provided that the other player also maximizes her/his own payoff. In the paper, in a mathematical model for the above conflict situation, a deterministic continuum-strategy two-player discrete-time dynamic Stackelberg game with fixed finite time duration and closed-loop information structure is proposed, where the authority is “leader” and the producer is “follower”. The algorithms for the solution of the game are based on recent theoretical results of the authors. Illustrative numerical examples are also given.

  15. Vibrational and orientational dynamics of water in aqueous hydroxide solutions.

    Science.gov (United States)

    Hunger, Johannes; Liu, Liyuan; Tielrooij, Klaas-Jan; Bonn, Mischa; Bakker, Huib

    2011-09-28

    We report the vibrational and orientational dynamics of water molecules in isotopically diluted NaOH and NaOD solutions using polarization-resolved femtosecond vibrational spectroscopy and terahertz time-domain dielectric relaxation measurements. We observe a speed-up of the vibrational relaxation of the O-D stretching vibration of HDO molecules outside the first hydration shell of OH(-) from 1.7 ± 0.2 ps for neat water to 1.0 ± 0.2 ps for a solution of 5 M NaOH in HDO:H(2)O. For the O-H vibration of HDO molecules outside the first hydration shell of OD(-), we observe a similar speed-up from 750 ± 50 fs to 600 ± 50 fs for a solution of 6 M NaOD in HDO:D(2)O. The acceleration of the decay is assigned to fluctuations in the energy levels of the HDO molecules due to charge transfer events and charge fluctuations. The reorientation dynamics of water molecules outside the first hydration shell are observed to show the same time constant of 2.5 ± 0.2 ps as in bulk liquid water, indicating that there is no long range effect of the hydroxide ion on the hydrogen-bond structure of liquid water. The terahertz dielectric relaxation experiments show that the transfer of the hydroxide ion through liquid water involves the simultaneous motion of ~7 surrounding water molecules, considerably less than previously reported for the proton. © 2011 American Institute of Physics

  16. Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

    KAUST Repository

    Yoon, Seyoon; Monteiro, Paulo J.M.

    2013-01-01

    The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current

  17. Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution.

    Science.gov (United States)

    Usui, Kota; Hunger, Johannes; Sulpizi, Marialore; Ohto, Tatsuhiko; Bonn, Mischa; Nagata, Yuki

    2015-08-20

    Ab initio molecular dynamics (AIMD) simulations in trimethylamine N-oxide (TMAO)-D2O solution are employed to elucidate the effects of TMAO on the reorientational dynamics of D2O molecules. By decomposing the O-D groups of the D2O molecules into specific subensembles, we reveal that water reorientational dynamics are retarded considerably in the vicinity of the hydrophilic TMAO oxygen (O(TMAO)) atom, due to the O-D···O(TMAO) hydrogen-bond. We find that this reorientational motion is governed by two distinct mechanisms: The O-D group rotates (1) after breaking the O-D···O(TMAO) hydrogen-bond, or (2) together with the TMAO molecule while keeping this hydrogen-bond intact. While the orientational slow-down is prominent in the AIMD simulation, simulations based on force field models exhibit much faster dynamics. The simulated angle-resolved radial distribution functions illustrate that the O-D···O(TMAO) hydrogen-bond has a strong directionality through the sp(3) orbital configuration in the AIMD simulation, and this directionality is not properly accounted for in the force field simulation. These results imply that care must be taken when modeling negatively charged oxygen atoms as single point charges; force field models may not adequately describe the hydration configuration and dynamics.

  18. The study of dynamic force acted on water strider leg departing from water surface

    Science.gov (United States)

    Sun, Peiyuan; Zhao, Meirong; Jiang, Jile; Zheng, Yelong

    2018-01-01

    Water-walking insects such as water striders can skate on the water surface easily with the help of the hierarchical structure on legs. Numerous theoretical and experimental studies show that the hierarchical structure would help water strider in quasi-static case such as load-bearing capacity. However, the advantage of the hierarchical structure in the dynamic stage has not been reported yet. In this paper, the function of super hydrophobicity and the hierarchical structure was investigated by measuring the adhesion force of legs departing from the water surface at different lifting speed by a dynamic force sensor. The results show that the adhesion force decreased with the increase of lifting speed from 0.02 m/s to 0.4 m/s, whose mechanic is investigated by Energy analysis. In addition, it can be found that the needle shape setae on water strider leg can help them depart from water surface easily. Thus, it can serve as a starting point to understand how the hierarchical structure on the legs help water-walking insects to jump upward rapidly to avoid preying by other insects.

  19. The study of dynamic force acted on water strider leg departing from water surface

    Directory of Open Access Journals (Sweden)

    Peiyuan Sun

    2018-01-01

    Full Text Available Water-walking insects such as water striders can skate on the water surface easily with the help of the hierarchical structure on legs. Numerous theoretical and experimental studies show that the hierarchical structure would help water strider in quasi-static case such as load-bearing capacity. However, the advantage of the hierarchical structure in the dynamic stage has not been reported yet. In this paper, the function of super hydrophobicity and the hierarchical structure was investigated by measuring the adhesion force of legs departing from the water surface at different lifting speed by a dynamic force sensor. The results show that the adhesion force decreased with the increase of lifting speed from 0.02 m/s to 0.4 m/s, whose mechanic is investigated by Energy analysis. In addition, it can be found that the needle shape setae on water strider leg can help them depart from water surface easily. Thus, it can serve as a starting point to understand how the hierarchical structure on the legs help water-walking insects to jump upward rapidly to avoid preying by other insects.

  20. Development and application of coupled system dynamics and game theory: A dynamic water conflict resolution method.

    Science.gov (United States)

    Zomorodian, Mehdi; Lai, Sai Hin; Homayounfar, Mehran; Ibrahim, Shaliza; Pender, Gareth

    2017-01-01

    Conflicts over water resources can be highly dynamic and complex due to the various factors which can affect such systems, including economic, engineering, social, hydrologic, environmental and even political, as well as the inherent uncertainty involved in many of these factors. Furthermore, the conflicting behavior, preferences and goals of stakeholders can often make such conflicts even more challenging. While many game models, both cooperative and non-cooperative, have been suggested to deal with problems over utilizing and sharing water resources, most of these are based on a static viewpoint of demand points during optimization procedures. Moreover, such models are usually developed for a single reservoir system, and so are not really suitable for application to an integrated decision support system involving more than one reservoir. This paper outlines a coupled simulation-optimization modeling method based on a combination of system dynamics (SD) and game theory (GT). The method harnesses SD to capture the dynamic behavior of the water system, utilizing feedback loops between the system components in the course of the simulation. In addition, it uses GT concepts, including pure-strategy and mixed-strategy games as well as the Nash Bargaining Solution (NBS) method, to find the optimum allocation decisions over available water in the system. To test the capability of the proposed method to resolve multi-reservoir and multi-objective conflicts, two different deterministic simulation-optimization models with increasing levels of complexity were developed for the Langat River basin in Malaysia. The later is a strategic water catchment that has a range of different stakeholders and managerial bodies, which are however willing to cooperate in order to avoid unmet demand. In our first model, all water users play a dynamic pure-strategy game. The second model then adds in dynamic behaviors to reservoirs to factor in inflow uncertainty and adjust the strategies for

  1. Development and application of coupled system dynamics and game theory: A dynamic water conflict resolution method.

    Directory of Open Access Journals (Sweden)

    Mehdi Zomorodian

    Full Text Available Conflicts over water resources can be highly dynamic and complex due to the various factors which can affect such systems, including economic, engineering, social, hydrologic, environmental and even political, as well as the inherent uncertainty involved in many of these factors. Furthermore, the conflicting behavior, preferences and goals of stakeholders can often make such conflicts even more challenging. While many game models, both cooperative and non-cooperative, have been suggested to deal with problems over utilizing and sharing water resources, most of these are based on a static viewpoint of demand points during optimization procedures. Moreover, such models are usually developed for a single reservoir system, and so are not really suitable for application to an integrated decision support system involving more than one reservoir. This paper outlines a coupled simulation-optimization modeling method based on a combination of system dynamics (SD and game theory (GT. The method harnesses SD to capture the dynamic behavior of the water system, utilizing feedback loops between the system components in the course of the simulation. In addition, it uses GT concepts, including pure-strategy and mixed-strategy games as well as the Nash Bargaining Solution (NBS method, to find the optimum allocation decisions over available water in the system. To test the capability of the proposed method to resolve multi-reservoir and multi-objective conflicts, two different deterministic simulation-optimization models with increasing levels of complexity were developed for the Langat River basin in Malaysia. The later is a strategic water catchment that has a range of different stakeholders and managerial bodies, which are however willing to cooperate in order to avoid unmet demand. In our first model, all water users play a dynamic pure-strategy game. The second model then adds in dynamic behaviors to reservoirs to factor in inflow uncertainty and adjust the

  2. Modelling soil-water dynamics in the rootzone of structured and water-repellent soils

    Science.gov (United States)

    Brown, Hamish; Carrick, Sam; Müller, Karin; Thomas, Steve; Sharp, Joanna; Cichota, Rogerio; Holzworth, Dean; Clothier, Brent

    2018-04-01

    In modelling the hydrology of Earth's critical zone, there are two major challenges. The first is to understand and model the processes of infiltration, runoff, redistribution and root-water uptake in structured soils that exhibit preferential flows through macropore networks. The other challenge is to parametrise and model the impact of ephemeral hydrophobicity of water-repellent soils. Here we have developed a soil-water model, which is based on physical principles, yet possesses simple functionality to enable easier parameterisation, so as to predict soil-water dynamics in structured soils displaying time-varying degrees of hydrophobicity. Our model, WEIRDO (Water Evapotranspiration Infiltration Redistribution Drainage runOff), has been developed in the APSIM Next Generation platform (Agricultural Production Systems sIMulation). The model operates on an hourly time-step. The repository for this open-source code is https://github.com/APSIMInitiative/ApsimX. We have carried out sensitivity tests to show how WEIRDO predicts infiltration, drainage, redistribution, transpiration and soil-water evaporation for three distinctly different soil textures displaying differing hydraulic properties. These three soils were drawn from the UNSODA (Unsaturated SOil hydraulic Database) soils database of the United States Department of Agriculture (USDA). We show how preferential flow process and hydrophobicity determine the spatio-temporal pattern of soil-water dynamics. Finally, we have validated WEIRDO by comparing its predictions against three years of soil-water content measurements made under an irrigated alfalfa (Medicago sativa L.) trial. The results provide validation of the model's ability to simulate soil-water dynamics in structured soils.

  3. Integrating the social sciences to understand human-water dynamics

    Science.gov (United States)

    Carr, G.; Kuil, L., Jr.

    2017-12-01

    Many interesting and exciting socio-hydrological models have been developed in recent years. Such models often aim to capture the dynamic interplay between people and water for a variety of hydrological settings. As such, peoples' behaviours and decisions are brought into the models as drivers of and/or respondents to the hydrological system. To develop and run such models over a sufficiently long time duration to observe how the water-human system evolves the human component is often simplified according to one or two key behaviours, characteristics or decisions (e.g. a decision to move away from a drought or flood area; a decision to pump groundwater, or a decision to plant a less water demanding crop). To simplify the social component, socio-hydrological modellers often pull knowledge and understanding from existing social science theories. This requires them to negotiate complex territory, where social theories may be underdeveloped, contested, dynamically evolving, or case specific and difficult to generalise or upscale. A key question is therefore, how can this process be supported so that the resulting socio-hydrological models adequately describe the system and lead to meaningful understanding of how and why it behaves as it does? Collaborative interdisciplinary research teams that bring together social and natural scientists are likely to be critical. Joint development of the model framework requires specific attention to clarification to expose all underlying assumptions, constructive discussion and negotiation to reach agreement on the modelled system and its boundaries. Mutual benefits to social scientists can be highlighted, i.e. socio-hydrological work can provide insights for further exploring and testing social theories. Collaborative work will also help ensure underlying social theory is made explicit, and may identify ways to include and compare multiple theories. As socio-hydrology progresses towards supporting policy development, approaches that

  4. Dynamic Oil-in-Water Concentration Acquisition on a Pilot-Scaled Offshore Water-Oil Separation Facility

    DEFF Research Database (Denmark)

    Løhndorf, Petar Durdevic; Raju, Chitra Sangaraju; Bram, Mads Valentin

    2017-01-01

    This article is a feasibility study on using fluorescence-based oil-in-water (OiW) monitors for on-line dynamic efficiency measurement of a deoiling hydrocyclone. Dynamic measurements are crucial in the design and validation of dynamic models of the hydrocyclones, and to our knowledge, no dynamic...

  5. Understanding catchment dynamics through a Space-Society-Water trialectic

    Science.gov (United States)

    Sutherland, Catherine; Jewitt, Graham; Risko, Susan; Hay, Ducan; Stuart-Hill, Sabine; Browne, Michelle

    2017-04-01

    Can healthy catchments be utilized to secure water for the benefit of society? This is a complex question as it requires an understanding of the connections and relations between biophysical, social, political, economic and governance dimensions over space and time in the catchment and must interrogate whether there is 'value' in investing in the catchment natural or ecological infrastructure (EI), how this should be done, where the most valuable EI is located, and whether an investment in EI will generate co-benefits socially, environmentally and economically. Here, we adopt a social ecological relations rather than systems approach to explore these interactions through development of a space-society-water trialectic. Trialectic thinking is challenging as it requires new epistemologies and it challenges conventional modes of thought. It is not ordered or fixed, but rather is constantly evolving, revealing the dynamic relations between the elements under exploration. The construction of knowledge, through detailed scientific research and social learning, which contributes to the understanding and achievement of sustainable water supply, water related resilient economic growth, greater social equity and justice in relation to water and the reduction of environmental risk is illustrated through research in the uMngeni Catchment, South Africa. Using four case studies as a basis, we construct the catchment level society-water-space trialectic as a way of connecting, assembling and comparing the understanding and knowledge that has been produced. The relations in the three elements of the trialectic are constructed through identifying, understanding and analysing the actors, discourses, knowledge, biophysical materialities, issues and spatial connections in the case studies. Together these relations, or multiple trajectories, are assembled to form the society-water-space trialectic, which illuminates the dominant relations in the catchment and hence reveal the leverage

  6. Macroscopic investigation of water volume effects on interfacial dynamic behaviors between clathrate hydrate and water.

    Science.gov (United States)

    Cha, Minjun; Couzis, Alexander; Lee, Jae W

    2013-05-14

    This study investigated the effects of the water volume on the interfacial dynamics between cyclopentane (CP) hydrate and water droplet in a CP/n-decane oil mixture. The adhesion force between CP hydrate and various water droplets was determined using the z-directional microbalance. Through repetition of precise measurements over several cycles from contact to detachment, we observed abnormal wetting behaviors in the capillary bridge during the retraction process when the water drop volume is larger than 100 μL. With the increase in water droplet volumes, the contact force between CP hydrate and water also increases up to 300 μL. However, there is a dramatic reduction of increasing rate in the contact forces over 300 μL of water droplet. With the addition of the surfactants of sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium bromide (DTAB) to the water droplet, the contact force between CP hydrate and solution droplet exhibits a lower value and a transition volume of the contact force comes with a smaller solution volume of 200 μL. The water volume effects on the liquid wetting of the probe and the size of capillary bridges provide important insight into hydrate growth and aggregation/agglomeration in the presence of free water phase inside gas/oil pipelines.

  7. Cavitation in confined water: ultra-fast bubble dynamics

    Science.gov (United States)

    Vincent, Olivier; Marmottant, Philippe

    2012-02-01

    In the hydraulic vessels of trees, water can be found at negative pressure. This metastable state, corresponding to mechanical tension, is achieved by evaporation through a porous medium. It can be relaxed by cavitation, i.e. the sudden nucleation of vapor bubbles. Harmful for the tree due to the subsequent emboli of sap vessels, cavitation is on the contrary used by ferns to eject spores very swiftly. We will focus here on the dynamics of the cavitation bubble, which is of primary importance to explain the previously cited natural phenomena. We use the recently developed method of artificial tress, using transparent hydrogels as the porous medium. Our experiments, on water confined in micrometric hydrogel cavities, show an extremely fast dynamics: bubbles are nucleated at the microsecond timescale. For cavities larger than 100 microns, the bubble ``rings'' with damped oscillations at MHz frequencies, whereas for smaller cavities the oscillations become overdamped. This rich dynamics can be accounted for by a model we developed, leading to a modified Rayleigh-Plesset equation. Interestingly, this model predicts the impossibility to nucleate bubbles above a critical confinement that depends on liquid negative pressure and corresponds to approximately 100 nm for 20 MPa tensions.

  8. Dynamically slow processes in supercooled water confined between hydrophobic plates

    Energy Technology Data Exchange (ETDEWEB)

    Franzese, Giancarlo [Departamento de Fisica Fundamental, Universidad de Barcelona, Diagonal 647, Barcelona 08028 (Spain); Santos, Francisco de los, E-mail: gfranzese@ub.ed, E-mail: fdlsant@ugr.e [Departamento de Electromagnetismo y Fisica de la Materia, Universidad de Granada, Fuentenueva s/n, 18071 Granada (Spain)

    2009-12-16

    We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bond dynamics. At high pressure, the formation of the open structure of the hydrogen bond network is inhibited and the surfaces can be rapidly dried (dewetted) by formation of a large cavity with decreasing temperature. At lower pressure we observe strong non-exponential behavior of the correlation function, but with no strong increase of the correlation time. This behavior can be associated, on the one hand, to the rapid ordering of the hydrogen bonds that generates heterogeneities and, on the other hand, to the lack of a single timescale as a consequence of the cooperativity in the vicinity of the liquid-liquid critical point that characterizes the phase diagram at low temperature of the water model considered here. At very low pressures, the gradual formation of the hydrogen bond network is responsible for the large increase of the correlation time and, eventually, the dynamical arrest of the system, with a strikingly different dewetting process, characterized by the formation of many small cavities.

  9. Dynamically slow processes in supercooled water confined between hydrophobic plates

    International Nuclear Information System (INIS)

    Franzese, Giancarlo; Santos, Francisco de los

    2009-01-01

    We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bond dynamics. At high pressure, the formation of the open structure of the hydrogen bond network is inhibited and the surfaces can be rapidly dried (dewetted) by formation of a large cavity with decreasing temperature. At lower pressure we observe strong non-exponential behavior of the correlation function, but with no strong increase of the correlation time. This behavior can be associated, on the one hand, to the rapid ordering of the hydrogen bonds that generates heterogeneities and, on the other hand, to the lack of a single timescale as a consequence of the cooperativity in the vicinity of the liquid-liquid critical point that characterizes the phase diagram at low temperature of the water model considered here. At very low pressures, the gradual formation of the hydrogen bond network is responsible for the large increase of the correlation time and, eventually, the dynamical arrest of the system, with a strikingly different dewetting process, characterized by the formation of many small cavities.

  10. Hydro-dynamic damping theory in flowing water

    Science.gov (United States)

    Monette, C.; Nennemann, B.; Seeley, C.; Coutu, A.; Marmont, H.

    2014-03-01

    Fluid-structure interaction (FSI) has a major impact on the dynamic response of the structural components of hydroelectric turbines. On mid-head to high-head Francis runners, the rotor-stator interaction (RSI) phenomenon always has to be considered carefully during the design phase to avoid operational issues later on. The RSI dynamic response amplitudes are driven by three main factors: (1) pressure forcing amplitudes, (2) excitation frequencies in relation to natural frequencies and (3) damping. The prediction of the two first factors has been largely documented in the literature. However, the prediction of fluid damping has received less attention in spite of being critical when the runner is close to resonance. Experimental damping measurements in flowing water on hydrofoils were presented previously. Those results showed that the hydro-dynamic damping increased linearly with the flow. This paper presents development and validation of a mathematical model, based on momentum exchange, to predict damping due to fluid structure interaction in flowing water. The model is implemented as an analytical procedure for simple structures, such as cantilever beams, but is also implemented in more general ways using three different approaches for more complex structures such as runner blades: a finite element procedure, a CFD modal work based approach and a CFD 1DOF approach. The mathematical model and all three implementation approaches are shown to agree well with experimental results.

  11. Online analysis: Deeper insights into water quality dynamics in spring water.

    Science.gov (United States)

    Page, Rebecca M; Besmer, Michael D; Epting, Jannis; Sigrist, Jürg A; Hammes, Frederik; Huggenberger, Peter

    2017-12-01

    We have studied the dynamics of water quality in three karst springs taking advantage of new technological developments that enable high-resolution measurements of bacterial load (total cell concentration: TCC) as well as online measurements of abiotic parameters. We developed a novel data analysis approach, using self-organizing maps and non-linear projection methods, to approximate the TCC dynamics using the multivariate data sets of abiotic parameter time-series, thus providing a method that could be implemented in an online water quality management system for water suppliers. The (TCC) data, obtained over several months, provided a good basis to study the microbiological dynamics in detail. Alongside the TCC measurements, online abiotic parameter time-series, including spring discharge, turbidity, spectral absorption coefficient at 254nm (SAC254) and electrical conductivity, were obtained. High-density sampling over an extended period of time, i.e. every 45min for 3months, allowed a detailed analysis of the dynamics in karst spring water quality. Substantial increases in both the TCC and the abiotic parameters followed precipitation events in the catchment area. Differences between the parameter fluctuations were only apparent when analyzed at a high temporal scale. Spring discharge was always the first to react to precipitation events in the catchment area. Lag times between the onset of precipitation and a change in discharge varied between 0.2 and 6.7h, depending on the spring and event. TCC mostly reacted second or approximately concurrent with turbidity and SAC254, whereby the fastest observed reaction in the TCC time series occurred after 2.3h. The methodological approach described here enables a better understanding of bacterial dynamics in karst springs, which can be used to estimate risks and management options to avoid contamination of the drinking water. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. POSTFUNDOPLICATION DYSPHAGIA CAUSES SIMILAR WATER INGESTION DYNAMICS AS ACHALASIA

    Directory of Open Access Journals (Sweden)

    Roberto Oliveira DANTAS

    Full Text Available ABSTRACT Background - After surgical treatment of gastroesophageal reflux disease dysphagia is a symptom in the majority of patients, with decrease in intensity over time. However, some patients may have persistent dysphagia. Objective - The objective of this investigation was to evaluate the dynamics of water ingestion in patients with postfundoplication dysphagia compared with patients with dysphagia caused by achalasia, idiopathic or consequent to Chagas' disease, and controls. Methods - Thirty-three patients with postfundoplication dysphagia, assessed more than one year after surgery, together with 50 patients with Chagas' disease, 27 patients with idiopathic achalasia and 88 controls were all evaluated by the water swallow test. They drunk, in triplicate, 50 mL of water without breaks while being precisely timed and the number of swallows counted. Also measured was: (a inter-swallows interval - the time to complete the task, divided by the number of swallows during the task; (b swallowing flow - volume drunk divided by the time taken; (c volume of each swallow - volume drunk divided by the number of swallows. Results - Patients with postfundoplication dysphagia, Chagas' disease and idiopathic achalasia took longer to ingest all the volume, had an increased number of swallows, an increase in interval between swallows, a decrease in swallowing flow and a decrease in water volume of each swallow compared with the controls. There was no difference between the three groups of patients. There was no correlation between postfundoplication time and the results. Conclusion - It was concluded that patients with postfundoplication dysphagia have similar water ingestion dynamics as patients with achalasia.

  13. Molecular dynamics simulations of radon accumulation in water and oil

    Energy Technology Data Exchange (ETDEWEB)

    Pafong, Elvira; Drossel, Barbara [Institut fuer Festkoerperphysik, Technische Universitaet Darmstadt (Germany)

    2016-07-01

    Radon is a radioactive gas that can enter the human body from air or from ground water. Radon can accumulate to levels that considerably rise the risk of lung cancer while it is also known as a a treatment of various ailments, most notably rheumatoid arthritis. The accumulation of radon differs between tissues, with particularly high concentrations in fatty cells. In order to understand the mechanisms responsible for the different solubility of radon in water and fat, we perform molecular dynamics simulations of radon gas at ambient conditions in contact with a bulk material consisting either of water or oil. We evaluate the diffusion coefficient of radon in both media as well as the equilibrium concentration. The crucial point here is to understand the hydrophobic interaction between water and radon as compared to the dispersive interaction between radon and oil. Therefore, we artificially vary the water charges (i.e., the hydrophobicity) as well as the parameters of the van-der-Waals interaction.

  14. Integrated approach to monitor water dynamics with drones

    Science.gov (United States)

    Raymaekers, Dries; De Keukelaere, Liesbeth; Knaeps, Els; Strackx, Gert; Decrop, Boudewijn; Bollen, Mark

    2017-04-01

    Remote sensing has been used for more than 20 years to estimate water quality in the open ocean and study the evolution of vegetation on land. More recently big improvements have been made to extend these practices to coastal and inland waters, opening new monitoring opportunities, eg. monitoring the impact of dredging activities on the aquatic environment. While satellite sensors can provide complete coverage and historical information of the study area, they are limited in their temporal revisit time and spatial resolution. Therefore, deployment of drones can create an added value and in combination with satellite information increase insights in the dynamics and actors of coastal and aquatic systems. Drones have the advantages of monitoring at high spatial detail (cm scale), with high frequency and are flexible. One of the important water quality parameters is the suspended sediment concentration. However, retrieving sediment concentrations from unmanned systems is a challenging task. The sediment dynamics in the port of Breskens, the Netherlands, were investigated by combining information retrieved from different data sources: satellite, drone and in-situ data were collected, analysed and inserted in sediment models. As such, historical (satellite), near-real time (drone) and predictive (sediment models) information, integrated in a spatial data infrastructure, allow to perform data analysis and can support decision makers.

  15. Nonlinear fluid dynamics of nanoscale hydration water layer

    Science.gov (United States)

    Jhe, Wonho; Kim, Bongsu; Kim, Qhwan; An, Sangmin

    In nature, the hydration water layer (HWL) ubiquitously exists in ambient conditions or aqueous solutions, where water molecules are tightly bound to ions or hydrophilic surfaces. It plays an important role in various mechanisms such as biological processes, abiotic materials, colloidal interaction, and friction. The HWL, for example, can be easily formed between biomaterials since most biomaterials are covered by hydrophilic molecules such as lipid bilayers, and this HWL is expected to be significant to biological and physiological functions. Here (1) we present the general stress tensor of the hydration water layer. The hydration stress tensor provided the platform form for holistic understanding of the dynamic behaviors of the confined HWL including tapping and shear dynamics which are until now individually studied. And, (2) through fast shear velocity ( 1mm/s) experiments, the elastic turbulence caused by elastic property of the HWL is indirectly observed. Our results may contribute to a deeper study of systems where the HWL plays an important role such as biomolecules, colloidal particles, and the MEMS. This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIP) (2016R1A3B1908660).

  16. The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Demontis, Pierfranco; Suffritti, Giuseppe B. [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Gulín-González, Jorge [Grupo de Matemática y Física Computacionales, Universidad de las Ciencias Informáticas (UCI), Carretera a San Antonio de los Baños, Km 21/2, La Lisa, La Habana (Cuba); Masia, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Istituto Officina dei Materiali del CNR, UOS SLACS, Via Vienna 2, 07100 Sassari (Italy); Sant, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy)

    2015-06-28

    In order to study the interplay between dynamical heterogeneities and structural properties of bulk liquid water in the temperature range 130–350 K, thus including the supercooled regime, we use the explicit trend of the distribution functions of some molecular properties, namely, the rotational relaxation constants, the atomic mean-square displacements, the relaxation of the cross correlation functions between the linear and squared displacements of H and O atoms of each molecule, the tetrahedral order parameter q and, finally, the number of nearest neighbors (NNs) and of hydrogen bonds (HBs) per molecule. Two different potentials are considered: TIP4P-Ew and a model developed in this laboratory for the study of nanoconfined water. The results are similar for the dynamical properties, but are markedly different for the structural characteristics. In particular, for temperatures higher than that of the dynamic crossover between “fragile” (at higher temperatures) and “strong” (at lower temperatures) liquid behaviors detected around 207 K, the rotational relaxation of supercooled water appears to be remarkably homogeneous. However, the structural parameters (number of NNs and of HBs, as well as q) do not show homogeneous distributions, and these distributions are different for the two water models. Another dynamic crossover between “fragile” (at lower temperatures) and “strong” (at higher temperatures) liquid behaviors, corresponding to the one found experimentally at T{sup ∗} ∼ 315 ± 5 K, was spotted at T{sup ∗} ∼ 283 K and T{sup ∗} ∼ 276 K for the TIP4P-Ew and the model developed in this laboratory, respectively. It was detected from the trend of Arrhenius plots of dynamic quantities and from the onset of a further heterogeneity in the rotational relaxation. To our best knowledge, it is the first time that this dynamical crossover is detected in computer simulations of bulk water. On the basis of the simulation results, the possible

  17. Fluid dynamic interaction between water hammer and centrifugal pumps

    International Nuclear Information System (INIS)

    Ismaier, A.; Schluecker, E.

    2009-01-01

    Centrifugal pumps generate in piping systems noticeable pressure pulsations. In this paper the dynamic interaction between water hammer and pressure pulsations is presented. The experimental investigations were performed at a piping system with nominal diameter DN 100 (respectively NPS 4) and 75 m total length, built at the Institute for Process Technology and Machinery. Different measurements at this testing facility show that pulsating centrifugal pumps can damp pressure surges generated by fast valve closing. It is also shown that 1-dimensional fluid codes can be used to calculate this phenomenon. Furthermore it is presented that pressure surges pass centrifugal pumps almost unhindered, because they are hydraulic open.

  18. Computational fluid dynamics simulations of light water reactor flows

    International Nuclear Information System (INIS)

    Tzanos, C.P.; Weber, D.P.

    1999-01-01

    Advances in computational fluid dynamics (CFD), turbulence simulation, and parallel computing have made feasible the development of three-dimensional (3-D) single-phase and two-phase flow CFD codes that can simulate fluid flow and heat transfer in realistic reactor geometries with significantly reduced reliance, especially in single phase, on empirical correlations. The objective of this work was to assess the predictive power and computational efficiency of a CFD code in the analysis of a challenging single-phase light water reactor problem, as well as to identify areas where further improvements are needed

  19. Femtosecond dynamics of a cardiotonic medicine (milrinone) in neutral water

    Science.gov (United States)

    Gil, M.; Douhal, A.

    2006-09-01

    Milrinone is a medicine used to attenuate heart attack disease. Understanding its interaction with water is of importance for the knowledge of its stability and related phenomena. This intimate information requires the unraveling of the dynamics under the physiological conditions. Here we report the first study of ultrafast processes of this medicine. We show that S 2 relaxation of the keto structure (K) occurs in ˜150 fs and the intramolecular-charge transfer reaction in less than 100 fs to produce a relaxed CT-K state. An observed ˜10 ps decay is assigned to vibrational relaxation/cooling and twisting in the formed CT-K.

  20. Dynamic Simulation of Water Networks to Control and Reduce Physical Unaccounted-for Water

    Directory of Open Access Journals (Sweden)

    Nima Zorriasateyn

    2005-09-01

    Full Text Available A significant percentage of unaccounted-for water consists of leakage in water distribution networks in Iran. To detect leakage area with less costs and time spending and then identify the exact  place of it with special instruments, would be economical and a better water resource management. In this research, a real case has been selected and examined with dynamic simulation using MIKE NET. The method that has been carried out in this research based on maximizing the correlation coefficient and minimizing the sum of error squares between pressure measured inputs (observed data and calculated pressure (by model. According to the results, dynamic simulation of municipal water distribution system can be used as a guide to determine the place and the amount of leakage.Thereby the area of  large leakage can be simulated with appropriate accuracy through measured pressure. Therefor from management aspect, dynamic simulation can be used to decrease time consumption and to save costs for detecting leakage.

  1. Dynamics of ice nucleation on water repellent surfaces.

    Science.gov (United States)

    Alizadeh, Azar; Yamada, Masako; Li, Ri; Shang, Wen; Otta, Shourya; Zhong, Sheng; Ge, Liehui; Dhinojwala, Ali; Conway, Ken R; Bahadur, Vaibhav; Vinciquerra, A Joseph; Stephens, Brian; Blohm, Margaret L

    2012-02-14

    Prevention of ice accretion and adhesion on surfaces is relevant to many applications, leading to improved operation safety, increased energy efficiency, and cost reduction. Development of passive nonicing coatings is highly desirable, since current antiicing strategies are energy and cost intensive. Superhydrophobicity has been proposed as a lead passive nonicing strategy, yet the exact mechanism of delayed icing on these surfaces is not clearly understood. In this work, we present an in-depth analysis of ice formation dynamics upon water droplet impact on surfaces with different wettabilities. We experimentally demonstrate that ice nucleation under low-humidity conditions can be delayed through control of surface chemistry and texture. Combining infrared (IR) thermometry and high-speed photography, we observe that the reduction of water-surface contact area on superhydrophobic surfaces plays a dual role in delaying nucleation: first by reducing heat transfer and second by reducing the probability of heterogeneous nucleation at the water-substrate interface. This work also includes an analysis (based on classical nucleation theory) to estimate various homogeneous and heterogeneous nucleation rates in icing situations. The key finding is that ice nucleation delay on superhydrophobic surfaces is more prominent at moderate degrees of supercooling, while closer to the homogeneous nucleation temperature, bulk and air-water interface nucleation effects become equally important. The study presented here offers a comprehensive perspective on the efficacy of textured surfaces for nonicing applications.

  2. Chicago's water market: Dynamics of demand, prices and scarcity rents

    Science.gov (United States)

    Ipe, V.C.; Bhagwat, S.B.

    2002-01-01

    Chicago and its suburbs are experiencing an increasing demand for water from a growing population and economy and may experience water scarcity in the near future. The Chicago metropolitan area has nearly depleted its groundwater resources to a point where interstate conflicts with Wisconsin could accompany an increased reliance on those sources. Further, the withdrawals from Lake Michigan is limited by the Supreme Court decree. The growing demand and indications of possible scarcity suggest a need to reexamine the pricing policies and the dynamics of demand. The study analyses the demand for water and develops estimates of scarcity rents for water in Chicago. The price and income elasticities computed at the means are -0.002 and 0.0002 respectively. The estimated scarcity rents ranges from $0.98 to $1.17 per thousand gallons. The results indicate that the current prices do not fully account for the scarcity rents and suggest a current rate with in the range $1.53 to $1.72 per thousand gallons.

  3. OTEC Cold Water Pipe-Platform Subsystem Dynamic Interaction Validation

    Energy Technology Data Exchange (ETDEWEB)

    Varley, Robert [Lockheed Martin Corporation, Manassas, VA (United States); Halkyard, John [John Halkyard and Associates, Houston, TX (United States); Johnson, Peter [BMT Scientific Marine Services, Inc., Houston, TX (United States); Shi, Shan [Houston Offshore Engineering, Houston, TX (United States); Marinho, Thiago [Federal Univ. of Rio de Janeiro (Brazil). LabOceano

    2014-05-09

    A commercial floating 100-megawatt (MW) ocean thermal energy conversion (OTEC) power plant will require a cold water pipe (CWP) with a diameter of 10-meter (m) and length of up to 1,000 m. The mass of the cold water pipe, including entrained water, can exceed the mass of the platform supporting it. The offshore industry uses software-modeling tools to develop platform and riser (pipe) designs to survive the offshore environment. These tools are typically validated by scale model tests in facilities able to replicate real at-sea meteorological and ocean (metocean) conditions to provide the understanding and confidence to proceed to final design and full-scale fabrication. However, today’s offshore platforms (similar to and usually larger than those needed for OTEC applications) incorporate risers (or pipes) with diameters well under one meter. Secondly, the preferred construction method for large diameter OTEC CWPs is the use of composite materials, primarily a form of fiber-reinforced plastic (FRP). The use of these material results in relatively low pipe stiffness and large strains compared to steel construction. These factors suggest the need for further validation of offshore industry software tools. The purpose of this project was to validate the ability to model numerically the dynamic interaction between a large cold water-filled fiberglass pipe and a floating OTEC platform excited by metocean weather conditions using measurements from a scale model tested in an ocean basin test facility.

  4. Integrated system dynamics toolbox for water resources planning.

    Energy Technology Data Exchange (ETDEWEB)

    Reno, Marissa Devan; Passell, Howard David; Malczynski, Leonard A.; Peplinski, William J.; Tidwell, Vincent Carroll; Coursey, Don (University of Chicago, Chicago, IL); Hanson, Jason (University of New Mexico, Albuquerque, NM); Grimsrud, Kristine (University of New Mexico, Albuquerque, NM); Thacher, Jennifer (University of New Mexico, Albuquerque, NM); Broadbent, Craig (University of New Mexico, Albuquerque, NM); Brookshire, David (University of New Mexico, Albuquerque, NM); Chemak, Janie (University of New Mexico, Albuquerque, NM); Cockerill, Kristan (Cockeril Consulting, Boone, NC); Aragon, Carlos (New Mexico Univeristy of Technology and Mining (NM-TECH), Socorro, NM); Hallett, Heather (New Mexico Univeristy of Technology and Mining (NM-TECH), Socorro, NM); Vivoni, Enrique (New Mexico Univeristy of Technology and Mining (NM-TECH), Socorro, NM); Roach, Jesse

    2006-12-01

    Public mediated resource planning is quickly becoming the norm rather than the exception. Unfortunately, supporting tools are lacking that interactively engage the public in the decision-making process and integrate over the myriad values that influence water policy. In the pages of this report we document the first steps toward developing a specialized decision framework to meet this need; specifically, a modular and generic resource-planning ''toolbox''. The technical challenge lies in the integration of the disparate systems of hydrology, ecology, climate, demographics, economics, policy and law, each of which influence the supply and demand for water. Specifically, these systems, their associated processes, and most importantly the constitutive relations that link them must be identified, abstracted, and quantified. For this reason, the toolbox forms a collection of process modules and constitutive relations that the analyst can ''swap'' in and out to model the physical and social systems unique to their problem. This toolbox with all of its modules is developed within the common computational platform of system dynamics linked to a Geographical Information System (GIS). Development of this resource-planning toolbox represents an important foundational element of the proposed interagency center for Computer Aided Dispute Resolution (CADRe). The Center's mission is to manage water conflict through the application of computer-aided collaborative decision-making methods. The Center will promote the use of decision-support technologies within collaborative stakeholder processes to help stakeholders find common ground and create mutually beneficial water management solutions. The Center will also serve to develop new methods and technologies to help federal, state and local water managers find innovative and balanced solutions to the nation's most vexing water problems. The toolbox is an important step toward

  5. Dynamics of flood water infiltration and ground water recharge in hyperarid desert.

    Science.gov (United States)

    Dahan, Ofer; Tatarsky, Boaz; Enzel, Yehouda; Kulls, Christoph; Seely, Mary; Benito, Gererdo

    2008-01-01

    A study on flood water infiltration and ground water recharge of a shallow alluvial aquifer was conducted in the hyperarid section of the Kuiseb River, Namibia. The study site was selected to represent a typical desert ephemeral river. An instrumental setup allowed, for the first time, continuous monitoring of infiltration during a flood event through the channel bed and the entire vadose zone. The monitoring system included flexible time domain reflectometry probes that were designed to measure the temporal variation in vadose zone water content and instruments to concurrently measure the levels of flood and ground water. A sequence of five individual floods was monitored during the rainy season in early summer 2006. These newly generated data served to elucidate the dynamics of flood water infiltration. Each flood initiated an infiltration event which was expressed in wetting of the vadose zone followed by a measurable rise in the water table. The data enabled a direct calculation of the infiltration fluxes by various independent methods. The floods varied in their stages, peaks, and initial water contents. However, all floods produced very similar flux rates, suggesting that the recharge rates are less affected by the flood stages but rather controlled by flow duration and available aquifer storage under it. Large floods flood the stream channel terraces and promote the larger transmission losses. These, however, make only a negligible contribution to the recharge of the ground water. It is the flood duration within the active streambed, which may increase with flood magnitude that is important to the recharge process.

  6. Thermal conductivity of water: Molecular dynamics and generalized hydrodynamics results

    Science.gov (United States)

    Bertolini, Davide; Tani, Alessandro

    1997-10-01

    Equilibrium molecular dynamics simulations have been carried out in the microcanonical ensemble at 300 and 255 K on the extended simple point charge (SPC/E) model of water [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)]. In addition to a number of static and dynamic properties, thermal conductivity λ has been calculated via Green-Kubo integration of the heat current time correlation functions (CF's) in the atomic and molecular formalism, at wave number k=0. The calculated values (0.67+/-0.04 W/mK at 300 K and 0.52+/-0.03 W/mK at 255 K) are in good agreement with the experimental data (0.61 W/mK at 300 K and 0.49 W/mK at 255 K). A negative long-time tail of the heat current CF, more apparent at 255 K, is responsible for the anomalous decrease of λ with temperature. An analysis of the dynamical modes contributing to λ has shown that its value is due to two low-frequency exponential-like modes, a faster collisional mode, with positive contribution, and a slower one, which determines the negative long-time tail. A comparison of the molecular and atomic spectra of the heat current CF has suggested that higher-frequency modes should not contribute to λ in this temperature range. Generalized thermal diffusivity DT(k) decreases as a function of k, after an initial minor increase at k=kmin. The k dependence of the generalized thermodynamic properties has been calculated in the atomic and molecular formalisms. The observed differences have been traced back to intramolecular or intermolecular rotational effects and related to the partial structure functions. Finally, from the results we calculated it appears that the SPC/E model gives results in better agreement with experimental data than the transferable intermolecular potential with four points TIP4P water model [Jorgensen et al., J. Chem. Phys. 79, 926 (1983)], with a larger improvement for, e.g., diffusion, viscosities, and dielectric properties and a smaller one for thermal conductivity. The SPC/E model shares

  7. Observation of dynamic water microadsorption on Au surface

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaokang, E-mail: xiaokang.huang@tqs.com; Gupta, Gaurav; Gao, Weixiang; Tran, Van; Nguyen, Bang; McCormick, Eric; Cui, Yongjie; Yang, Yinbao; Hall, Craig; Isom, Harold [TriQuint Semiconductor, Inc., 500 W Renner Road, Richardson, Texas 75080 (United States)

    2014-05-15

    Experimental and theoretical research on water wettability, adsorption, and condensation on solid surfaces has been ongoing for many decades because of the availability of new materials, new detection and measurement techniques, novel applications, and different scales of dimensions. Au is a metal of special interest because it is chemically inert, has a high surface energy, is highly conductive, and has a relatively high melting point. It has wide applications in semiconductor integrated circuitry, microelectromechanical systems, microfluidics, biochips, jewelry, coinage, and even dental restoration. Therefore, its surface condition, wettability, wear resistance, lubrication, and friction attract a lot of attention from both scientists and engineers. In this paper, the authors experimentally investigated Au{sub 2}O{sub 3} growth, wettability, roughness, and adsorption utilizing atomic force microscopy, scanning electron microscopy, reflectance spectrometry, and contact angle measurement. Samples were made using a GaAs substrate. Utilizing a super-hydrophilic Au surface and the proper surface conditions of the surrounding GaAs, dynamic microadsorption of water on the Au surface was observed in a clean room environment. The Au surface area can be as small as 12 μm{sup 2}. The adsorbed water was collected by the GaAs groove structure and then redistributed around the structure. A model was developed to qualitatively describe the dynamic microadsorption process. The effective adsorption rate was estimated by modeling and experimental data. Devices for moisture collection and a liquid channel can be made by properly arranging the wettabilities or contact angles of different materials. These novel devices will be very useful in microfluid applications or biochips.

  8. Dynamic water exercise in individuals with late poliomyelitis.

    Science.gov (United States)

    Willén, C; Sunnerhagen, K S; Grimby, G

    2001-01-01

    To evaluate the specific effects of general dynamic water exercise in individuals with late effects of poliomyelitis. Before-after tests. A university hospital department. Twenty-eight individuals with late effects of polio, 15 assigned to the training group (TG) and 13 to the control group (CG). The TG completed a 40-minute general fitness training session in warm water twice weekly. Assessment instruments included the bicycle ergometer test, isokinetic muscle strength, a 30-meter walk indoors, Berg balance scale, a pain drawing, a visual analog scale, the Physical Activity Scale for the Elderly, and the Nottingham Health Profile (NHP). Peak load, peak work load, peak oxygen uptake, peak heart rate (HR), muscle function in knee extensors and flexors, and pain dimension of the NHP. The average training period was 5 months; compliance was 75% (range, 55-98). No negative effects were seen. The exercise did not influence the peak work load, peak oxygen uptake, or muscle function in knee extensors compared with the controls. However, a decreased HR at the same individual work load was seen, as well as a significantly lower distress in the dimension pain of the NHP. Qualitative aspects such as increased well-being, pain relief, and increased physical fitness were reported. A program of nonswimming dynamic exercises in heated water has a positive impact on individuals with late effects of polio, with a decreased HR at exercise, less pain, and a subjective positive experience. The program was well tolerated (no adverse effects were reported) and can be recommended for this group of individuals.

  9. Static dielectric constant of water within a bilayer using recent water models: a molecular dynamics study

    Science.gov (United States)

    Meneses-Juárez, Efrain; Rivas-Silva, Juan Francisco; González-Melchor, Minerva

    2018-05-01

    The water confined within a surfactant bilayer is studied using different water models via molecular dynamics simulations. We considered four representative rigid models of water: the SPC/E and the TIP4P/2005, which are commonly used in numerical calculations and the more recent TIP4Q and SPC/ε models, developed to reproduce the dielectric behaviour of pure water. The static dielectric constant of the confined water was analyzed as a function of the temperature for the four models. In all cases it decreases as the temperature increases. Additionally, the static dielectric constant of the bilayer-water system was estimated through its expression in terms of the fluctuations in the total dipole moment, usually applied for isotropic systems. The estimated dielectric was compared with the available experimental data. We found that the TIP4Q and the SPC/ε produce closer values to the experimental data than the other models, particularly at room temperature. It was found that the probability of finding the sodium ion close to the head of the surfactant decreases as the temperature increases, thus the head of the surfactant is more exposed to the interaction with water when the temperature is higher.

  10. Urbanization Changes the Temporal Dynamics of Nutrients and Water Chemistry

    Science.gov (United States)

    Steele, M.; Badgley, B.

    2017-12-01

    Recent studies find that urban development alters the seasonal dynamics of nutrient concentrations, where the highest concentrations of nitrogen occurred during the winter in urban watersheds, rather than the summer. However, the effects of urbanization on the seasonal concentrations of other nutrients and chemical components is unknown. Therefore, to determine how urbanization changes the seasonal dynamics, once a week we measured concentrations of dissolved organic carbon (DOC), nutrients (NO3, DON, TN, PO4), base cations (Ca, Mg, Na, K), anions (F, Cl, SO4), pH, sediment, temperature, conductivity, and dissolved oxygen (DO) of nine urban, agricultural, and minimally developed watersheds in southwest Virginia, USA. We found that urbanization disrupted the seasonal dynamics of all metrics, except DON, PO4, Ca, sediment, and DO, where some shifted to high concentrations during the winter (Cl, conductivity), highs during late winter or spring (DOC, Na), a season low (TN, SO4, NO3) or high (NH4) during the summer, or remained more constant throughout the year compared to the reference watersheds (Mg, K, pH). The complex changes in seasonal dynamics coincide with a decoupling of common correlations between constituents; for example, DO and NO3 are negatively correlated in reference watersheds (NO3 increases, DO decreases), but positively correlated in urban watersheds. These results suggest that as watersheds become more intensely developed, the influence of natural drivers like temperature and vegetation become steadily overcome by the influence of urban drivers like deicing salts and wastewater leakage, which exert increasing control of seasonal water quality and aquatic habitat.

  11. Approximate dynamic fault tree calculations for modelling water supply risks

    International Nuclear Information System (INIS)

    Lindhe, Andreas; Norberg, Tommy; Rosén, Lars

    2012-01-01

    Traditional fault tree analysis is not always sufficient when analysing complex systems. To overcome the limitations dynamic fault tree (DFT) analysis is suggested in the literature as well as different approaches for how to solve DFTs. For added value in fault tree analysis, approximate DFT calculations based on a Markovian approach are presented and evaluated here. The approximate DFT calculations are performed using standard Monte Carlo simulations and do not require simulations of the full Markov models, which simplifies model building and in particular calculations. It is shown how to extend the calculations of the traditional OR- and AND-gates, so that information is available on the failure probability, the failure rate and the mean downtime at all levels in the fault tree. Two additional logic gates are presented that make it possible to model a system's ability to compensate for failures. This work was initiated to enable correct analyses of water supply risks. Drinking water systems are typically complex with an inherent ability to compensate for failures that is not easily modelled using traditional logic gates. The approximate DFT calculations are compared to results from simulations of the corresponding Markov models for three water supply examples. For the traditional OR- and AND-gates, and one gate modelling compensation, the errors in the results are small. For the other gate modelling compensation, the error increases with the number of compensating components. The errors are, however, in most cases acceptable with respect to uncertainties in input data. The approximate DFT calculations improve the capabilities of fault tree analysis of drinking water systems since they provide additional and important information and are simple and practically applicable.

  12. Optimizing conjunctive use of surface water and groundwater resources with stochastic dynamic programming

    DEFF Research Database (Denmark)

    Davidsen, Claus; Liu, Suxia; Mo, Xinguo

    2014-01-01

    . A stochastic dynamic programming (SDP) approach is used to minimize the basin-wide total costs arising from water allocations and water curtailments. Dynamic allocation problems with inclusion of groundwater resources proved to be more complex to solve with SDP than pure surface water allocation problems due...... to head-dependent pumping costs. These dynamic pumping costs strongly affect the total costs and can lead to non-convexity of the future cost function. The water user groups (agriculture, industry, domestic) are characterized by inelastic demands and fixed water allocation and water supply curtailment...

  13. Picosecond Fluorescence Dynamics of Tryptophan and 5-Fluorotryptophan in Monellin : Slow Water-Protein Relaxation Unmasked

    NARCIS (Netherlands)

    Xu, Jianhua; Chen, Binbin; Callis, Patrik Robert; Muiño, Pedro L; Rozeboom, Henriette J; Broos, Jaap; Toptygin, Dmitri; Brand, Ludwig; Knutson, Jay R

    2015-01-01

    Time Dependent Fluorescence Stokes (emission wavelength) Shifts (TDFSS) from tryptophan (Trp) following sub-picosecond excitation are increasingly used to investigate protein dynamics, most recently enabling active research interest into water dynamics near the surface of proteins. Unlike many

  14. Screening dynamic evaluation of SRS cooling water line

    International Nuclear Information System (INIS)

    Bezler, P.; Shteyngart, S.; Breidenbach, G.

    1991-01-01

    The production reactors at the Savannah River Site (SRS) have been shut down due to perceived safety concerns. A major concern is the seismic integrity of the plant. A comprehensive program is underway to assess the seismic capacity of the existing systems and components and to upgrade them to acceptable levels. The evaluation of the piping systems at the SRS is a major element of this program. Many of the piping systems at the production reactors were designed without performing dynamic analyses. Instead their design complied with good design practice for dead weight supported systems with proper accommodation of thermal expansion effects. In order to gain some insight as to the seismic capacity of piping installed in this fashion, dynamic analyses were performed for some lines. Since the piping was not seismically supported, the evaluations involved various approximations and the results are only used as a screening test of seismic adequacy. In this paper, the screening evaluations performed for the raw water inlet line are described. This line was selected for evaluation since it was considered typical of the smaller diameter piping systems at the plant. It is a dead weight supported system made up of a run of small diameter piping which extends for great distances over many dead weight supports and through wall penetrations. The results of several evaluations for the system using different approximations to represent the support system are described. 2 figs., 4 tabs

  15. Does the intracellular ionic concentration or the cell water content (cell volume) determine the activity of TonEBP in NIH3T3 cells?

    DEFF Research Database (Denmark)

    Rødgaard, Tina; Schou, Kenneth; Friis, Martin Barfred

    2008-01-01

    of the present investigation was to investigate whether cell shrinkage or high intracellular ionic concentration induced the activation of TonEBP. We designed a model system for isotonically shrinking cells over a prolonged period of time. Cells swelled in hypotonic medium and performed a regulatory volume...... decrease (RVD). Upon return to the original isotonic medium, cells shrank initially followed by a regulatory volume increase (RVI). To maintain cell shrinkage, the RVI process was inhibited as follows: Ethyl-isopropyl-amiloride (EIPA) inhibited the Na(+)/H(+) antiport, Bumetanide inhibited the Na(+)/K(+)/2......Cl(-) co-transporter, and Gadolinium inhibited shrinkage-activated Na(+) channels. Cells remained shrunken for at least 4 hours (isotonically shrunken cells). The activity of TonEBP was investigated with a Luciferase assay after isotonic shrinkage and after shrinkage in a high NaCl hypertonic medium...

  16. Local density inhomogeneities and dynamics in supercritical water: A molecular dynamics simulation approach.

    Science.gov (United States)

    Skarmoutsos, Ioannis; Samios, Jannis

    2006-11-02

    Molecular dynamics atomistic simulations in the canonical ensemble (NVT-MD) have been used to investigate the "Local Density Inhomogeneities and their Dynamics" in pure supercritical water. The simulations were carried out along a near-critical isotherm (Tr = T/Tc = 1.03) and for a wide range of densities below and above the critical one (0.2 rho(c) - 2.0 rho(c)). The results obtained reveal the existence of significant local density augmentation effects, which are found to be sufficiently larger in comparison to those reported for nonassociated fluids. The time evolution of the local density distribution around each molecule was studied in terms of the appropriate time correlation functions C(Delta)rhol(t). It is found that the shape of these functions changes significantly by increasing the density of the fluid. Finally, the local density reorganization times for the first and second coordination shell derived from these correlations exhibit a decreasing behavior by increasing the density of the system, signifying the density effect upon the dynamics of the local environment around each molecule.

  17. Conserved water-mediated H-bonding dynamics of catalytic Asn ...

    Indian Academy of Sciences (India)

    Prakash

    Extensive energy minimization and molecular dynamics simulation studies up to 2 ns ... Conserved water in molecular recognition; MD simulation; plant cysteine protease ..... Mustata G and Briggs J M 2004 Cluster analysis of water molecules.

  18. Comparison between micro- and nanosized copper oxide and water soluble copper chloride: interrelationship between intracellular copper concentrations, oxidative stress and DNA damage response in human lung cells.

    Science.gov (United States)

    Strauch, Bettina Maria; Niemand, Rebecca Katharina; Winkelbeiner, Nicola Lisa; Hartwig, Andrea

    2017-08-01

    Nano- and microscale copper oxide particles (CuO NP, CuO MP) are applied for manifold purposes, enhancing exposure and thus the potential risk of adverse health effects. Based on the pronounced in vitro cytotoxicity of CuO NP, systematic investigations on the mode of action are required. Therefore, the impact of CuO NP, CuO MP and CuCl 2 on the DNA damage response on transcriptional level was investigated by quantitative gene expression profiling via high-throughput RT-qPCR. Cytotoxicity, copper uptake and the impact on the oxidative stress response, cell cycle regulation and apoptosis were further analysed on the functional level. Cytotoxicity of CuO NP was more pronounced when compared to CuO MP and CuCl 2 in human bronchial epithelial BEAS-2B cells. Uptake studies revealed an intracellular copper overload in the soluble fractions of both cytoplasm and nucleus, reaching up to millimolar concentrations in case of CuO NP and considerably lower levels in case of CuO MP and CuCl 2 . Moreover, CuCl 2 caused copper accumulation in the nucleus only at cytotoxic concentrations. Gene expression analysis in BEAS-2B and A549 cells revealed a strong induction of uptake-related metallothionein genes, oxidative stress-sensitive and pro-inflammatory genes, anti-oxidative defense-associated genes as well as those coding for the cell cycle inhibitor p21 and the pro-apoptotic Noxa and DR5. While DNA damage inducible genes were activated, genes coding for distinct DNA repair factors were down-regulated. Modulation of gene expression was most pronounced in case of CuO NP as compared to CuO MP and CuCl 2 and more distinct in BEAS-2B cells. GSH depletion and activation of Nrf2 in HeLa S3 cells confirmed oxidative stress induction, mainly restricted to CuO NP. Also, cell cycle arrest and apoptosis induction were most distinct for CuO NP. The high cytotoxicity and marked impact on gene expression by CuO NP can be ascribed to the strong intracellular copper ion release, with subsequent

  19. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  20. Corrosion in the SCWR: insights from molecular dynamics simulations of the supercritical water - iron hydroxide interface

    Energy Technology Data Exchange (ETDEWEB)

    Kallikragas, D.; Plugatyr, A.; Svishchev, I.M., E-mail: dimitrioskallikragas@trentu.ca [Trent University, Peterborough, Ontario (Canada)

    2013-07-01

    The adsorption properties of supercritical water confined between parallel iron (II) hydroxide surfaces were determined through molecular dynamics simulations. Simulations were conducted at temperatures and water densities typically found in the heat transport system of the supercritical water cooled nuclear reactor (SCWR). Surface water layer densities were compared to those of the bulk water. Adsorption coverage was calculated as a function of the number of waters per surface OH group. Images of the water molecules configurations are provided along with the density profile of the adsorption layer. The observed localized adsorption and surface clustering of supercritical water, would likely produce more localized corrosion phenomena in the water bearing components of the SCWR. (author)

  1. Dynamic lifetimes of cagelike water clusters immersed in liquid water and their implications for hydrate nucleation studies

    Energy Technology Data Exchange (ETDEWEB)

    Guo, G.J.; Zhang, Y.G.; Li, M.; Wu, C.H. [Chinese Academy of Sciences, Inst. of Geology and Geophysics, Beijing (China). Key Laboratory of the Study of Earth' s Deep Interior

    2008-07-01

    In hydrate research fields, the hydrate nucleation mechanism still remains as an unsolved question. The static lifetimes of cagelike water clusters (CLWC) immersed in bulk liquid water have recently been measured by performing molecular dynamics simulations in the methane-water system, during which the member-water molecules of CLWCs are not allowed to exchange with their surrounding water molecules. This paper presented a study that measured the dynamic lifetimes of CLWCs permitting such water exchanges. The study involved re-analysis of previous simulation data that were used to study the effect of methane adsorption on the static lifetimes of a dodecahedral water cluster (DWC). The dynamic lifetimes of the DWC were calculated. The results of lifetime measurements of DWC in different systems were provided. The implications of this study for hydrate nucleation were also discussed. It was found that the dynamic lifetimes of CLWCs were not less than the static lifetimes previously obtained, and their ratio increased with the lifetime values. The results strengthened that CLWCs are metastable structures in liquid water and the occurrence probability of long-lived CLWCs will increase if one uses the dynamic lifetimes instead of the static lifetimes. 13 refs., 1 tab., 3 figs.

  2. High-frequency dynamics of liquid and supercritical water

    International Nuclear Information System (INIS)

    Bencivenga, F.; Cunsolo, A.; Krisch, M.; Monaco, G.; Sette, F.; Ruocco, G.

    2007-01-01

    The dynamic structure factor S(Q,ω) of water has been determined by high-resolution inelastic x-ray scattering (IXS) in a momentum (Q) and energy (E) transfer range extending from 2 to 4 nm -1 and from ±40 meV. IXS spectra have been recorded along an isobaric path (400 bar) in a temperature (T) interval ranging from ambient up to supercritical (T>647 K) conditions. The experimental data have been described in the frame of the generalized hydrodynamic theory, utilizing a model based on the memory function approach. This model allows identifying the active relaxation processes which affect the time decay of density fluctuations, as well as a direct determination of the Q, T, and density (ρ) dependencies of the involved transport parameters. The experimental spectra are well described by considering three different relaxation processes: the thermal, the structural, and the instantaneous one. On approaching supercritical conditions, we observe that the microscopic mechanism responsible for the structural relaxation is no longer related to the making and breaking of intermolecular bonds, but to binary intermolecular collisions

  3. Some aspects of water quality in a polluted lowland river in relation to the intracellular chemical levels in planktonic and epilithic diatoms.

    Science.gov (United States)

    Tien, Chien-Jung

    2004-04-01

    Changes in elemental concentrations of diatoms and river water from the river Erh-Jen were determined using scanning electron microscopy energy-dispersive X-ray microanalysis and inductively coupled plasma mass spectrometry. Relatively large amounts of copper and lead found in both planktonic and epilithic diatoms implied these algae might play an important role in biogeochemical cycles and in the transfer of those elements to higher trophic levels in the aquatic environment. Changes in elemental concentrations within diatom cells were found to vary with other elements within cells and the same or different elements in water. Planktonic and epilithic cells showed different correlation patterns. For epilithic diatoms, negative correlations were found between concentrations of total phosphorus and phosphate in water and those of phosphorus within cells, and between concentrations of lead in water and in cells. Concentrations of chromium and mercury within planktonic cells and those of phosphorus, manganese and lead within epilithic ones were found to be easily influenced by other elements in river water, indicating appearance of the competitive manner on uptake of such elements by algal cells. Relatively high concentration factors (CFs) for cadmium, mercury and lead by diatoms in this study suggested they are good accumulators for these heavy metals. Significant negative corrections were found between the CFs of diatoms and the concentrations of elements in river water.

  4. Interventions and Interactions: Understanding Coupled Human-Water Dynamics for Improved Water Resources Management in the Himalayas

    Science.gov (United States)

    Crootof, A.

    2017-12-01

    Understanding coupled human-water dynamics offers valuable insights to address fundamental water resources challenges posed by environmental change. With hydropower reshaping human-water interactions in mountain river basins, there is a need for a socio-hydrology framework—which examines two-way feedback loops between human and water systems—to more effectively manage water resources. This paper explores the cross-scalar interactions and feedback loops between human and water systems in river basins affected by run-of-the-river hydropower and highlights the utility of a socio-hydrology perspectives to enhance water management in the face of environmental change. In the Himalayas, the rapid expansion of run-of-the-river hydropower—which diverts streamflow for energy generation—is reconfiguring the availability, location, and timing of water resources. This technological intervention in the river basin not only alters hydrologic dyanmics but also shapes social outcomes. Using hydropower development in the highlands of Uttarakhand, India as a case study, I first illustrate how run-of-the-river projects transform human-water dynamics by reshaping the social and physical landscape of a river basin. Second, I emphasize how examining cross-scalar feedbacks among structural dynamics, social outcomes, and values and norms in this coupled human-water system can inform water management. Third, I present hydrological and social literature, raised separately, to indicate collaborative research needs and knowledge gaps for coupled human-water systems affected by run-of-the-river hydropower. The results underscore the need to understand coupled human-water dynamics to improve water resources management in the face of environmental change.

  5. Cosolvent effect on the dynamics of water in aqueous binary mixtures

    Science.gov (United States)

    Zhang, Xia; Zhang, Lu; Jin, Tan; Zhang, Qiang; Zhuang, Wei

    2018-04-01

    Water rotational dynamics in the mixtures of water and amphiphilic molecules, such as acetone and dimethyl sulfoxide (DMSO), measured by femtosecond infrared, often vary non-monotonically as the amphiphilic molecule's molar fraction changes from 0 to 1. Recent study has attributed the non-ideal water rotation with concentration in DMSO-water mixtures to different microscopic hydrophilic-hydrophobic segregation structure in water-rich and water-poor mixtures. Interestingly, the acetone molecule has very similar molecular structure to DMSO, but the extremum of the water rotational time in the DMSO-water mixtures significantly shifts to lower concentration and the rotation of water is much faster than those in acetone-water mixtures. The simulation results here shows that the non-ideal rotational dynamics of water in both mixtures are due to the frame rotation during the interval of hydrogen bond (HB) switchings. A turnover of the frame rotation with concentration takes place as the structure transition of mixture from the hydrogen bond percolation structure to the hydrophobic percolation structure. The weak acetone-water hydrogen bond strengthens the hydrophobic aggregation and accelerates the relaxation of the hydrogen bond, so that the structure transition takes places at lower concentration and the rotation of water is faster in acetone-water mixture than in DMSO-water mixture. A generally microscopic picture on the mixing effect on the water dynamics in binary aqueous mixtures is presented here.

  6. Femtosecond vibrational dynamics in water nano-droplets

    NARCIS (Netherlands)

    Cringus, Gheorghe Dan

    2008-01-01

    Water is probably the most researched substance on Earth. The interest in water, and redominantly in liquid water, is due to its importance on both macro- and microscopic scales. Although people have been trying to understand water for centuries, this ubiquitous liquid is still surrounded by mystery

  7. A nuclear magnetic relaxation study of hydrogen exchange and water dynamics in aqueous systems

    International Nuclear Information System (INIS)

    Lankhorst, D.

    1983-01-01

    In this thesis exchange of water protons in solutions of some weak electrolytes and polyelectrolytes is studied. Also the dynamical behaviour of water molecules in pure water is investigated. For these purposes nuclear magnetic resonance relaxation measurements, in solutions of oxygen-17 enriched water, are interpreted. The exchange rate of the water protons is derived from the contribution of 1 H- 17 O scalar coupling to the proton transverse relaxation rate. This rate is measured by the Carr-Purcell technique. (Auth.)

  8. Molecular Dynamics Simulation of a Membrane/Water Interface : The Ordering of Water and Its Relation to the Hydration Force

    NARCIS (Netherlands)

    Marrink, Siewert-Jan; Berkowitz, Max; Berendsen, Herman J.C.

    1993-01-01

    In order to obtain a better understanding of the origin of the hydration force, three molecular dynamic simulations of phospholipid/water multilamellar systems were performed. The simulated systems only differed in the amount of interbilayer water, ranging from the minimum to the maximum amount of

  9. How Does the Ca2+-paradox Injury Induce Contracture in the Heart?—A Combined Study of the Intracellular Ca2+ Dynamics and Cell Structures in Perfused Rat Hearts—

    International Nuclear Information System (INIS)

    Mani, Hiroki; Tanaka, Hideo; Adachi, Tetsuya; Ikegawa, Masaya; Dai, Ping; Fujita, Naohisa; Takamatsu, Tetsuro

    2015-01-01

    The calcium (Ca 2+ )-paradox injury of the heart, induced by restoration of extracellular Ca 2+ after its short-term depletion, is known to provoke cardiomyocyte contracture. However, undetermined is how the Ca 2+ -paradox provokes such a distinctive presentation of myocytes in the heart. To address this, we imaged sequential intracellular Ca 2+ dynamics and concomitant structures of the subepicardial ventricular myocytes in fluo3-loaded, Langendorff-perfused rat hearts produced by the Ca 2+ paradox. Under rapid-scanning confocal microscopy, repletion of Ca 2+ following its depletion produced high-frequency Ca 2+ waves in individual myocytes with asynchronous localized contractions, resulting in contracture within 10 min. Such alterations of myocytes were attenuated by 5-mM NiCl 2 , but not by verapamil, SEA0400, or combination of ryanodine and thapsigargin, indicating a contribution of non-specific transmembrane Ca 2+ influx in the injury. However, saponin-induced membrane permeabilization of Ca 2+ showed no apparent contracture despite the emergence of high-frequency Ca 2+ waves, indicating an essential role of myocyte-myocyte and myocyte-extracellular matrix (ECM) mechanical connections in the Ca 2+ paradox. In immunohistochemistry Ca 2+ depletion produced separation of the intercalated disc that expresses cadherin and dissipation of β-dystroglycan located along the sarcolemma. Taken together, along with the trans-sarcolemmal Ca 2+ influx, disruption of cell-cell and cell-ECM connections is essential for contracture in the Ca 2+ -paradox injury

  10. Dynamics of water transport and storage in conifers studied with deuterium and heat tracing techniques.

    Science.gov (United States)

    F.C. Meinzer; J.R. Brooks; J.-C. Domec; B.L. Gartner; J.M. Warren; D.R. Woodruff; K. Bible; D.C. Shaw

    2006-01-01

    The volume and complexity of their vascular systems make the dynamics of tong-distance water transport in large trees difficult to study. We used heat and deuterated water (D20) as tracers to characterize whole-tree water transport and storage properties in individual trees belonging to the coniferous species Pseudotsuga menziesii...

  11. Analysing the dynamics of transitions in residential water consumption in the Netherlands

    NARCIS (Netherlands)

    Agudelo-Vera, C.M.; Blokker, E.J.M.; Buscher, C.H.; Vreeburg, J.H.G.

    2014-01-01

    Water infrastructure is inherently a socio-technical system. Rapidly changing urban trends and long-term uncertainties make water infrastructure management complex. This paper analyses the dynamics of residential water consumption in the Netherlands since 1900. During this period, different drivers

  12. High protein flexibility and reduced hydration water dynamics are key pressure adaptive strategies in prokaryotes

    KAUST Repository

    Martinez, N.

    2016-09-06

    Water and protein dynamics on a nanometer scale were measured by quasi-elastic neutron scattering in the piezophile archaeon Thermococcus barophilus and the closely related pressure-sensitive Thermococcus kodakarensis, at 0.1 and 40 MPa. We show that cells of the pressure sensitive organism exhibit higher intrinsic stability. Both the hydration water dynamics and the fast protein and lipid dynamics are reduced under pressure. In contrast, the proteome of T. barophilus is more pressure sensitive than that of T. kodakarensis. The diffusion coefficient of hydration water is reduced, while the fast protein and lipid dynamics are slightly enhanced with increasing pressure. These findings show that the coupling between hydration water and cellular constituents might not be simply a master-slave relationship. We propose that the high flexibility of the T. barophilus proteome associated with reduced hydration water may be the keys to the molecular adaptation of the cells to high hydrostatic pressure.

  13. High protein flexibility and reduced hydration water dynamics are key pressure adaptive strategies in prokaryotes

    KAUST Repository

    Martinez, N.; Michoud, Gregoire; Cario, A.; Ollivier, J.; Franzetti, B.; Jebbar, M.; Oger, P.; Peters, J.

    2016-01-01

    Water and protein dynamics on a nanometer scale were measured by quasi-elastic neutron scattering in the piezophile archaeon Thermococcus barophilus and the closely related pressure-sensitive Thermococcus kodakarensis, at 0.1 and 40 MPa. We show that cells of the pressure sensitive organism exhibit higher intrinsic stability. Both the hydration water dynamics and the fast protein and lipid dynamics are reduced under pressure. In contrast, the proteome of T. barophilus is more pressure sensitive than that of T. kodakarensis. The diffusion coefficient of hydration water is reduced, while the fast protein and lipid dynamics are slightly enhanced with increasing pressure. These findings show that the coupling between hydration water and cellular constituents might not be simply a master-slave relationship. We propose that the high flexibility of the T. barophilus proteome associated with reduced hydration water may be the keys to the molecular adaptation of the cells to high hydrostatic pressure.

  14. Seeing real-space dynamics of liquid water through inelastic x-ray scattering.

    Science.gov (United States)

    Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; Tsutsui, Satoshi; Baron, Alfred Q R; Egami, Takeshi

    2017-12-01

    Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The results also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. The approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.

  15. A stochastic dynamic programming model for stream water quality ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    constraints of the water quality management problem; (ii) a water quality simulation model ... of acceptance and limited implementation of optimisation techniques. .... The response of river system to these sources of pollution can be integrated ...

  16. Assessment of water hammer effects on boiling water nuclear reactor core dynamics

    Directory of Open Access Journals (Sweden)

    Bousbia-Salah Anis

    2007-01-01

    Full Text Available Complex phenomena, as water hammer transients, occurring in nuclear power plants are still not very well investigated by the current best estimate computational tools. Within this frame work, a rapid positive reactivity addition into the core generated by a water hammer transient is considered. The numerical simulation of such phenomena was carried out using the coupled RELAP5/PARCS code. An over all data comparison shows good agreement between the calculated and measured core pressure wave trends. However, the predicted power response during the excursion phase did not correctly match the experimental tendency. Because of this, sensitivity studies have been carried out in order to identify the most influential parameters that govern the dynamics of the power excursion. After investigating the pressure wave amplitude and the void feed back responses, it was found that the disagreement between the calculated and measured data occurs mainly due to the RELAP5 low void condensation rate which seems to be questionable during rapid transients. .

  17. Application of quasi-elastic neutron scattering to dynamics study of confined water

    International Nuclear Information System (INIS)

    Li Hua; Zhang Lili; Yi Zhou

    2014-01-01

    Background: Quasi-elastic neutron scattering (QENS) is an important experiment for dynamics study of confined water. It is significant to study the dynamics of confined water in cement paste. Purpose: In this paper, we have two aims. One is to present a reviewer of QENS study on dynamics of confined water in cement paste in recent years. The other is to illustrate the QENS application to the study on dynamics of confined water based on cement paste. Method: Relaxing cage model (RCM) is specially introduced for the analyses of QENS spectra. Results: Based on RCM, several parameters for describing the dynamics of confined water in cement paste, can be obtained from the analyses of QENS spectra: a fraction of mobile 'glassy' water molecules embedded in amorphous gel region surrounding the hydration products, 1-p, the capture time of confined water molecule in some place-τ 0 , the average translational relaxation time-<τ>, the self-diffusion coefficient-D, and a phenomenological shape parameter describing the uniform of amorphous in cement paste-β. Conclusion: All these provide a practical method for QENS study on dynamics of confined water in cement paste. (authors)

  18. Factors Affecting Water Dynamics and Their Assessment in Agricultural Landscapes

    International Nuclear Information System (INIS)

    Sakadevan, K.; Nguyen, M.L.

    2015-01-01

    The intensification and extension of agriculture have contributed significantly to the global food production in the last five decades. However, intensification without due attention to the ecosystem services and sustainability of soil and water resources contributed to land and water quality degradation such as soil erosion, decreased soil fertility and quality, salinization and nutrient discharge to surface and ground waters. Land use change from forests to crop lands altered the vegetation pattern and hydrology of landscapes with increased nutrient discharge from crop lands to riverine environment. Global climate change will increase the amount of water required for agriculture in addition to water needed for further irrigation development causing water scarcity in many dry, arid and semi-arid regions. The water and nutrient use efficiencies of agricultural production systems are still below 40% in many regions across the globe. Nitrogen (N) and phosphorus (P) fertilizer use in agriculture have accelerated the cycling of these nutrients in the landscape and contributed to water quality degradation. Such nutrient pollution has a wide array of consequences including eutrophication of inland waters and marine ecosystems. While intensifying drought conditions, increasing water consumption and environmental pollution in many parts of the world threatens agricultural productivity and livelihood, these also provided opportunities for farmers to use improved land and water management technologies and practices to make agriculture resilient to external shocks

  19. DYNAMICS OF WATER CONSUMPTION CHANGES IN A TOURIST RESORT

    Directory of Open Access Journals (Sweden)

    Izabela Bartkowska

    2014-10-01

    Over 2011–2012 water extraction to the municipal water supply network was studied. The volume of water extracted every day was analyzed and the gathered volumes were analyzed statistically. The varying water extraction was also studied. The obtained results were presented in a graphic form. Basing on the descriptive stats and prepared diagrams certain general conclusions were drawn and the collected study figures and facts were summed up. This allowed to determine days of the highest and lowest water consumption. Also months of extreme water extraction and consumption were determined. The water extraction ranged from 1641 m3/24h to 2607 m3/24h, at an average value of 2077.4 m3/24h. Over the period under study the day of the largest water extraction and consumption was in July and the day of the lowest water extraction and consumption in December. During a week inhabitants used the highest water amount on Saturdays and the lowest on Sundays and other feast-days. Basing on the conducted measurements also the coefficient of water consumption per capita was determined. The fluctuation of this coefficient was identical as that for the water consumption. Within the period of study it ranged from 73.3 l/M 24h to 116.5 l/M 24h. The average value of the specific water consumption was 92.8 l/M 24h. For the sake of discussion the obtained results were compared with observations across the country.

  20. Molecular Interactions and Reaction Dynamics in Supercritical Water Oxidation

    National Research Council Canada - National Science Library

    Johnston, K

    1998-01-01

    .... From UV-vis spectroscopic measurements and molecular dynamics simulation of chemical equilibria, we have shown that density effects on broad classes of reactions may be explained in terms of changes...

  1. The hydrophobic effect: Molecular dynamics simulations of water confined between extended hydrophobic and hydrophilic surfaces

    DEFF Research Database (Denmark)

    Jensen, Morten Østergaard; Mouritsen, Ole G.; Peters, Günther H.J.

    2004-01-01

    Structural and dynamic properties of water confined between two parallel, extended, either hydrophobic or hydrophilic crystalline surfaces of n-alkane C36H74 or n-alcohol C35H71OH, are studied by molecular dynamics simulations. Electron density profiles, directly compared with corresponding......-correlation functions reveal that water molecules have characteristic diffusive behavior and orientational ordering due to the lack of hydrogen bonding interactions with the surface. These observations suggest that the altered dynamical properties of water in contact with extended hydrophobic surfaces together...... at both surfaces. The ordering is characteristically different between the surfaces and of longer range at the hydrophilic surface. Furthermore, the dynamic properties of water are different at the two surfaces and different from the bulk behavior. In particular, at the hydrophobic surface, time...

  2. The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

    KAUST Repository

    Lardhi, Sheikha F.

    2013-01-01

    detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk

  3. Dynamics of bacterial communities before and after distribution in a full-scale drinking water network

    KAUST Repository

    El Chakhtoura, Joline; Prest, Emmanuelle I E C; Saikaly, Pascal; van Loosdrecht, Mark C.M.; Hammes, Frederik A.; Vrouwenvelder, Johannes S.

    2015-01-01

    Understanding the biological stability of drinking water distribution systems is imperative in the framework of process control and risk management. The objective of this research was to examine the dynamics of the bacterial community during

  4. Testing the effects of basic numerical implementations of water migration on models of subduction dynamics

    Science.gov (United States)

    Quinquis, M. E. T.; Buiter, S. J. H.

    2014-06-01

    Subduction of oceanic lithosphere brings water into the Earth's upper mantle. Previous numerical studies have shown how slab dehydration and mantle hydration can impact the dynamics of a subduction system by allowing a more vigorous mantle flow and promoting localisation of deformation in the lithosphere and mantle. The depths at which dehydration reactions occur in the hydrated portions of the slab are well constrained in these models by thermodynamic calculations. However, computational models use different numerical schemes to simulate the migration of free water. We aim to show the influence of the numerical scheme of free water migration on the dynamics of the upper mantle and more specifically the mantle wedge. We investigate the following three simple migration schemes with a finite-element model: (1) element-wise vertical migration of free water, occurring independent of the flow of the solid phase; (2) an imposed vertical free water velocity; and (3) a Darcy velocity, where the free water velocity is a function of the pressure gradient caused by the difference in density between water and the surrounding rocks. In addition, the flow of the solid material field also moves the free water in the imposed vertical velocity and Darcy schemes. We first test the influence of the water migration scheme using a simple model that simulates the sinking of a cold, hydrated cylinder into a dry, warm mantle. We find that the free water migration scheme has only a limited impact on the water distribution after 1 Myr in these models. We next investigate slab dehydration and mantle hydration with a thermomechanical subduction model that includes brittle behaviour and viscous water-dependent creep flow laws. Our models demonstrate that the bound water distribution is not greatly influenced by the water migration scheme whereas the free water distribution is. We find that a bound water-dependent creep flow law results in a broader area of hydration in the mantle wedge, which

  5. Testing the effects of the numerical implementation of water migration on models of subduction dynamics

    Science.gov (United States)

    Quinquis, M. E. T.; Buiter, S. J. H.

    2013-10-01

    Subduction of oceanic lithosphere brings water into Earth's upper mantle. Previous numerical studies have shown how slab dehydration and mantle hydration can impact the dynamics of a subduction system by allowing a more vigorous mantle flow and promoting localisation of deformation in lithosphere and mantle. The depths at which dehydration reactions occur in the hydrated portions of the slab are well constrained in these models by thermodynamic calculations. However, the mechanism by which free water migrates in the mantle is incompletely known. Therefore, models use different numerical schemes to model the migration of free water. We aim to show the influence of the numerical scheme of free water migration on the dynamics of the upper mantle and more specifically the mantle wedge. We investigate the following three migration schemes with a finite-element model: (1) element-wise vertical migration of free water, occurring independent of the material flow; (2) an imposed vertical free water velocity; and (3) a Darcy velocity, where the free water velocity is calculated as a function of the pressure gradient between water and the surrounding rocks. In addition, the material flow field also moves the free water in the imposed vertical velocity and Darcy schemes. We first test the influence of the water migration scheme using a simple Stokes flow model that simulates the sinking of a cold hydrated cylinder into a hot dry mantle. We find that the free water migration scheme has only a limited impact on the water distribution after 1 Myr in these models. We next investigate slab dehydration and mantle hydration with a thermomechanical subduction model that includes brittle behaviour and viscous water-dependent creep flow laws. Our models show how the bound water distribution is not greatly influenced by the water migration scheme whereas the free water distribution is. We find that a water-dependent creep flow law results in a broader area of hydration in the mantle

  6. The Dynamics of Trust in the Shanghai Water Supply Regime

    Science.gov (United States)

    Zhen, Nahui; Barnett, Jon; Webber, Michael

    2018-02-01

    Trust in natural resource managers and planners is recognized as a crucial component of the public's perception of environmental risks, including the risk of consuming water in cities. Although China is famous for its dubious water quality, public perception of the performance of water suppliers in China has scarcely been considered. Yet this is important, not least because improvements in urban water quality are most likely if the public perceives that there is a risk, which is a function of their levels of trust. We, therefore, examine the Shanghai public's trust in urban water authorities through analysis of the results from a face-to-face questionnaire that 5007 residents responded to. We find that although respondents show a moderate level of overall trust in water suppliers, they have less trust in the honesty and fairness of these organizations. In addition, we find that hukou status and education help explain the differences in people's trust in Shanghai's water authorities, and that these are more influential than factors such as gender and age. For water managers in Shanghai, this implies trust can be improved through a greater effort at public relations and increased transparency about decision making and levels of pollution.

  7. Water dynamics and population pressure in the Nepalese Himalayas.

    Science.gov (United States)

    Schreier, H; Shah, P B

    1996-10-01

    The authors investigate the impact of water shortages, especially water for irrigation, on development in Nepal. "The problems associated with hydropower development will be illustrated by using the Kulekhani watershed project as a case study." The possible future effects on food supplies and health are discussed. excerpt

  8. System dynamics model of Suzhou water resources carrying capacity and its application

    Directory of Open Access Journals (Sweden)

    Li Cheng

    2010-06-01

    Full Text Available A model of Suzhou water resources carrying capacity (WRCC was set up using the method of system dynamics (SD. In the model, three different water resources utilization programs were adopted: (1 continuity of existing water utilization, (2 water conservation/saving, and (3 water exploitation. The dynamic variation of the Suzhou WRCC was simulated with the supply-decided principle for the time period of 2001 to 2030, and the results were characterized based on socio-economic factors. The corresponding Suzhou WRCC values for several target years were calculated by the model. Based on these results, proper ways to improve the Suzhou WRCC are proposed. The model also produced an optimized plan, which can provide a scientific basis for the sustainable utilization of Suzhou water resources and for the coordinated development of the society, economy, and water resources.

  9. Development of a dynamic model for cleaning ultra filtration membranes fouled by surface water

    NARCIS (Netherlands)

    Zondervan, Edwin; Betlem, Ben H.L.; Roffel, Brian

    2007-01-01

    In this paper, a dynamic model for cleaning ultra filtration membranes fouled by surface water is proposed. A model that captures the dynamics well is valuable for the optimization of the cleaning process. The proposed model is based on component balances and contains three parameters that can be

  10. The dynamics of dissolved oxygen concentration for water quality monitoring and assessment in polder ditches

    NARCIS (Netherlands)

    Veeningen, R.

    1983-01-01

    This study deals with the use of the dynamics of dissolved oxygen concentration for water quality assessment in polder ditches. The dynamics of the dissolved oxygen concentration, i.e. the temporal and spatial variations in a few polder ditches under a range of natural, pollution and management

  11. A review of the structure and dynamics of nanoconfined water and ionic liquids via molecular dynamics simulation.

    Science.gov (United States)

    Foroutan, Masumeh; Fatemi, S Mahmood; Esmaeilian, Farshad

    2017-02-01

    During the past decade, the research on fluids in nanoconfined geometries has received considerable attention as a consequence of their wide applications in different fields. Several nanoconfined systems such as water and ionic liquids, together with an equally impressive array of nanoconfining media such as carbon nanotube, graphene and graphene oxide have received increasingly growing interest in the past years. Water is the first system that has been reviewed in this article, due to its important role in transport phenomena in environmental sciences. Water is often considered as a highly nanoconfined system, due to its reduction to a few layers of water molecules between the extended surface of large macromolecules. The second system discussed here is ionic liquids, which have been widely studied in the modern green chemistry movement. Considering the great importance of ionic liquids in industry, and also their oil/water counterpart, nanoconfined ionic liquid system has become an important area of research with many fascinating applications. Furthermore, the method of molecular dynamics simulation is one of the major tools in the theoretical study of water and ionic liquids in nanoconfinement, which increasingly has been joined with experimental procedures. In this way, the choice of water and ionic liquids in nanoconfinement is justified by applying molecular dynamics simulation approaches in this review article.

  12. Differential effects of fine root morphology on water dynamics in the root-soil interface

    Science.gov (United States)

    DeCarlo, K. F.; Bilheux, H.; Warren, J.

    2017-12-01

    Soil water uptake form plants, particularly in the rhizosphere, is a poorly understood question in the plant and soil sciences. Our study analyzed the role of belowground plant morphology on soil structural and water dynamics of 5 different plant species (juniper, grape, maize, poplar, maple), grown in sandy soils. Of these, the poplar system was extended to capture drying dynamics. Neutron radiography was used to characterize in-situ dynamics of the soil-water-plant system. A joint map of root morphology and soil moisture was created for the plant systems using digital image processing, where soil pixels were connected to associated root structures via minimum distance transforms. Results show interspecies emergent behavior - a sigmoidal relationship was observed between root diameter and bulk/rhizosphere soil water content difference. Extending this as a proxy for extent of rhizosphere development with root age, we observed a logistic growth pattern for the rhizosphere: minimal development in the early stages is superceded by rapid onset of rhizosphere formation, which then stabilizes/decays with the likely root suberization. Dynamics analysis of water content differences between the root/rhizosphere, and rhizosphere/bulk soil interface highlight the persistently higher water content in the root at all water content and root size ranges. At the rhizosphere/bulk soil interface, we observe a shift in soil water dynamics by root size: in super fine roots, we observe that water content is primarily lower in the rhizosphere under wetter conditions, which then gradually increases to a relatively higher water content under drier conditions. This shifts to a persistently higher rhizosphere water content relative to bulk soil in both wet/dry conditions with increased root size, suggesting that, by size, the finest root structures may contribute the most to total soil water uptake in plants.

  13. Dynamic Oil-in-Water Concentration Acquisition on a Pilot-Scaled Offshore Water-Oil Separation Facility

    Directory of Open Access Journals (Sweden)

    Petar Durdevic

    2017-01-01

    Full Text Available This article is a feasibility study on using fluorescence-based oil-in-water (OiW monitors for on-line dynamic efficiency measurement of a deoiling hydrocyclone. Dynamic measurements are crucial in the design and validation of dynamic models of the hydrocyclones, and to our knowledge, no dynamic OiW analysis of hydrocyclones has been carried out. Previous studies have extensively studied the steady state efficiency perspective of hydrocyclones, and have related them to different key parameters, such as the pressure drop ratio (PDR, inlet flow rate, and the flow-spilt. Through our study, we were able to measure the dynamics of the hydrocyclone’s efficiency ( ϵ response to step changes in the inlet flow rate with high accuracy. This is a breakthrough in the modelling, control, and monitoring of hydrocyclones.

  14. Dynamic modelling of a PV pumping system with special consideration on water demand

    International Nuclear Information System (INIS)

    Campana, Pietro Elia; Li, Hailong; Yan, Jinyue

    2013-01-01

    Highlights: ► Evaluation of water demand and solar energy is essential for PV pumping system. ► The design for a PV water pumping system has been optimized based on dynamic simulations. ► It is important to conduct dynamic simulations to check the matching between water demand and water supply. ► AC pump driven by the fixed PV array is the most cost-effective solution. - Abstract: The exploitation of solar energy in remote areas through photovoltaic (PV) systems is an attractive solution for water pumping for irrigation systems. The design of a photovoltaic water pumping system (PVWPS) strictly depends on the estimation of the crop water requirements and land use since the water demand varies during the watering season and the solar irradiation changes time by time. It is of significance to conduct dynamic simulations in order to achieve the successful and optimal design. The aim of this paper is to develop a dynamic modelling tool for the design of a of photovoltaic water pumping system by combining the models of the water demand, the solar PV power and the pumping system, which can be used to validate the design procedure in terms of matching between water demand and water supply. Both alternate current (AC) and direct current (DC) pumps and both fixed and two-axis tracking PV array were analyzed. The tool has been applied in a case study. Results show that it has the ability to do rapid design and optimization of PV water pumping system by reducing the power peak and selecting the proper devices from both technical and economic viewpoints. Among the different alternatives considered in this study, the AC fixed system represented the best cost effective solution

  15. Dynamic and inertial controls on forest carbon-water relations

    Science.gov (United States)

    Maxwell, T.; Silva, L.; Horwath, W. R.

    2017-12-01

    This study fuses theory, empirical measurements, and statistical models to evaluate multiple processes controlling coupled carbon-water cycles in forest ecosystems. A series of latitudinal and altitudinal transects across the California Sierra Nevada was used to study the effects of climatic and edaphic gradients on intrinsic water-use efficiency (iWUE) - CO2 fixed per unit of water lost via transpiration - of nine dominant trees species. Transfer functions were determined between leaf, litter, and soil organic matter stable isotope ratios of carbon, oxygen, and nitrogen, revealing causal links between the physiological performance of tree species and stand-level estimations of productivity and water balance. Our results show that species iWUE is governed both by leaf traits (24% of the variation) and edaphic properties, such as parent material and soil development (3% and 12% of the variation, respectively). We show that soil properties combined with isotopic indicators can be used to explain constraints over iWUE by regulating water and nutrient availability across elevation gradients. Based on observed compositional shifts likely driven by changing climates in the region, encroachment of broad leaf trees could lead to an 80% increase in water loss via transpiration for each unit of CO2 fixed in Sierra mixed conifer zones. A combination of field-based, laboratory, and remote sensed data provide a useful framework for differentiating the effect of multiple controls of carbon and water cycles in temperate forest ecosystems.

  16. Analysis of the dynamics of a boiling water nuclear reactor

    International Nuclear Information System (INIS)

    Castillo D, R.

    1996-01-01

    The March-Leuba lineal reduced model is represented mathematically by a differential equations system, which corresponds to the direct transfer function, punctual kinetics approximation, neutron field dynamics, heat transfer in fuels, and channel dynamics approximation that relates the fuel temperature changes to the reactivity changes by vacuums. The model presents significant differences in one of the equation coefficients. The Pade order approximation used for the equation deduction for the channel has a different behavior to the exponential one for long periods of bubble residence. (Author)

  17. Dynamics of Individual and Collective Agricultural Adaptation to Water Scarcity

    Science.gov (United States)

    Burchfield, E. K.; Gilligan, J. M.

    2016-12-01

    Drought and water scarcity are challenging agricultural systems around the world. We draw on extensive field-work conducted with paddy farmers in rural Sri Lanka to study adaptations to water scarcity, including switching to less water-intensive crops, farming collectively on shared land, and turning to groundwater by digging wells. We explore how variability in climate affects agricultural decision-making at the community and individual levels using three decision-making heuristics, each characterized by an objective function: risk-averse expected utility, regret-adjusted expected utility, and prospect theory loss-aversion. We also assess how the introduction of individualized access to irrigation water with wells affects long-standing community-based drought mitigation practices. Results suggest that the growth of well-irrigation may produce sudden disruptions to community-based adaptations, but that this depends on the mental models farmers use to think about risk and make decisions under uncertainty.

  18. Dynamical explanation for the high water abundance detected in Orion

    International Nuclear Information System (INIS)

    Elitzur, M.

    1979-01-01

    Shock wave chemistry is suggested as the likely explanation for the high water abundance which has been recently detected in Orion by Phyllips et al. The existence of such a shock and its inferred properties are in agreement with other observations of Orion such as the broad velocity feature and H 2 vibration emission. Shock waves are proposed as the likely explanation for high water abundances observed in other sources such as the strong H 2 O masers

  19. Molecular Dynamics Simulation of Water Nanodroplets on Silica Surfaces at High Air Pressures

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Jaffe, Richard Lawrence; Walther, Jens Honore

    2010-01-01

    e.g., nanobubbles. In the present work we study the role of air on the wetting of hydrophilic systems. We conduct molecular dynamics simulations of a water nanodroplet on an amorphous silica surface at different air pressures. The interaction potentials describing the silica, water, and air......Silicon dioxides-water systems are abundant in nature and play fundamental roles in a diversity of novel science and engineering applications. Although extensive research has been devoted to study the nature of the interaction between silica and water a complete understanding of the system has...... perform extensive simulations of the water- air equilibrium and calibrate the water-air interaction to match the experimental solubility of N2 and O2 in water. For the silica-water system we calibrate the water-silica interaction to match the experimental contact angle of 27º. We subsequently study...

  20. Active-Site Hydration and Water Diffusion in Cytochrome P450cam: A Highly Dynamic Process

    Energy Technology Data Exchange (ETDEWEB)

    Miao, Yinglong [ORNL; Baudry, Jerome Y [ORNL

    2011-01-01

    Long-timescale molecular dynamics simulations (300 ns) are performed on both the apo- (i.e., camphor-free) and camphor-bound cytochrome P450cam (CYP101). Water diffusion into and out of the protein active site is observed without biased sampling methods. During the course of the molecular dynamics simulation, an average of 6.4 water molecules is observed in the camphor-binding site of the apo form, compared to zero water molecules in the binding site of the substrate-bound form, in agreement with the number of water molecules observed in crystal structures of the same species. However, as many as 12 water molecules can be present at a given time in the camphor-binding region of the active site in the case of apo-P450cam, revealing a highly dynamic process for hydration of the protein active site, with water molecules exchanging rapidly with the bulk solvent. Water molecules are also found to exchange locations frequently inside the active site, preferentially clustering in regions surrounding the water molecules observed in the crystal structure. Potential-of-mean-force calculations identify thermodynamically favored trans-protein pathways for the diffusion of water molecules between the protein active site and the bulk solvent. Binding of camphor in the active site modifies the free-energy landscape of P450cam channels toward favoring the diffusion of water molecules out of the protein active site.

  1. Stochastic models of intracellular transport

    KAUST Repository

    Bressloff, Paul C.; Newby, Jay M.

    2013-01-01

    mechanisms for intracellular transport: passive diffusion and motor-driven active transport. Diffusive transport can be formulated in terms of the motion of an overdamped Brownian particle. On the other hand, active transport requires chemical energy, usually

  2. A system dynamic model to estimate hydrological processes and water use in a eucalypt plantation

    Science.gov (United States)

    Ying Ouyang; Daping Xu; Ted Leininger; Ningnan Zhang

    2016-01-01

    Eucalypts have been identified as one of the best feedstocks for bioenergy production due to theirfast-growth rate and coppicing ability. However, their water use efficiency along with the adverse envi-ronmental impacts is still a controversial issue. In this study, a system dynamic model was developed toestimate the hydrological processes and water use in a eucalyptus...

  3. Bio-economic modeling of water quality improvements using a dynamic applied general equilibrium approach

    NARCIS (Netherlands)

    Dellink, R.; Brouwer, R.; Linderhof, V.G.M.; Stone, K.

    2011-01-01

    An integrated bio-economic model is developed to assess the impacts of pollution reduction policies on water quality and the economy. Emission levels of economic activities to water are determined based on existing environmental accounts. These emission levels are built into a dynamic economic model

  4. Water quality dynamics in the Boro-Thamalakane-Boteti river system ...

    African Journals Online (AJOL)

    The quality of water in aquatic systems is subject to temporal and spatial variations due to varying effects of natural and anthropogenic factors. This study assessed the dynamics of water quality in the Boro-Thamalakane-Boteti river system along an upstream–downstream gradient above and below Maun during February, ...

  5. Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System

    NARCIS (Netherlands)

    Prest, E.I.E.D.; Weissbrodt, D.G.; Hammes, F; van Loosdrecht, Mark C.M.; Vrouwenvelder, J.S.

    2016-01-01

    Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year

  6. Observations and model estimates of diurnal water temperature dynamics in mosquito breeding sites in western Kenya

    NARCIS (Netherlands)

    Paaijmans, K.P.; Jacobs, A.F.G.; Takken, W.; Heusinkveld, B.G.; Githeko, A.K.; Dicke, M.; Holtslag, A.A.M.

    2008-01-01

    Water temperature is an important determinant of the growth and development of malaria mosquito immatures. To gain a better understanding of the daily temperature dynamics of malaria mosquito breeding sites and of the relationships between meteorological variables and water temperature, three clear

  7. Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

    Science.gov (United States)

    Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.

    2018-01-01

    A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

  8. The kinetics of crossflow dynamic membrane bioreactor | Li | Water SA

    African Journals Online (AJOL)

    Crossflow dynamic membrane bioreactor (CDMBR) kinetics was investigated by treating caprolactam wastewater over a period of 180 d. The removal efficiencies of organic substances and nitrogen averaged over 99% and 80%, respectively. The observed sludge yield was only 0.14 g SS·g-1 COD·d-1 at an SRT of 30 d ...

  9. Molecular dynamics study of the silica-water-SDA interactions

    NARCIS (Netherlands)

    Szyja, B.M.; Jansen, A.P.J.; Verstraelen, T.; Santen, van R.A.

    2009-01-01

    In this paper we have applied the molecular dynamics simulations in order to analyse the role of the structure directing tetrapropylammonium ions in the aggregation process that leads to silicalite formation. We address the specific question of how the interactions between silica precursor species

  10. On the slowdown mechanism of water dynamics around small amphiphiles

    NARCIS (Netherlands)

    Homsi Brandeburgo, W.; Thijmen van der Post, S.; Meijer, E.J.; Ensing, B.

    2015-01-01

    Aqueous solvation of small amphiphilic molecules exhibits a unique and complex dynamics, that is only partially understood. A recent series of studies on the hydration of small organic compounds, such as tetramethylurea (TMU), trimethylamine N-oxide (TMAO) and urea, has provided strong evidence of a

  11. PREFACE: Dynamic crossover phenomena in water and other glass-forming liquids Dynamic crossover phenomena in water and other glass-forming liquids

    Science.gov (United States)

    Chen, Sow-Hsin; Baglioni, Piero

    2012-02-01

    This special section has been inspired by the workshop on Dynamic Crossover Phenomena in Water and Other Glass-Forming Liquids, held during November 11-13, 2010 at Pensione Bencistà, Fiesole, Italy, a well-preserved 14th century Italian villa tucked high in the hills overlooking Florence. The meeting, an assembly of world renowned scientists, was organized as a special occasion to celebrate the 75th birthday of Professor Sow-Hsin Chen of MIT, a pioneer in several aspects of complex fluids and soft matter physics. The workshop covered a large variety of experimental and theoretical research topics of current interest related to dynamic crossover phenomena in water and, more generally, in other glass-forming liquids. The 30 invited speakers/lecturers and approximately 60 participants were a select group of prominent physicists and chemists from the USA, Europe, Asia and Mexico, who are actively working in the field. Some highlights of this special issue include the following works. Professor Yamaguchi's group and their collaborators present a neutron spin echo study of the coherent intermediate scattering function of heavy water confined in cylindrical pores of MCM-41-C10 silica material in the temperature range 190-298 K. They clearly show that a fragile-to-strong (FTS) dynamic crossover occurs at about 225 K. They attribute the FTS dynamic crossover to the formation of a tetrahedral-like structure, which is preserved in the bulk-like water confined to the central part of the cylindrical pores. Mamontov and Kolesnikov et al study the collective excitations in an aqueous solution of lithium chloride over a temperature range of 205-270 K using neutron and x-ray Rayleigh-Brillouin (coherent) scattering. They detect both the low-frequency and the high-frequency sounds known to exist in pure bulk water above the melting temperature. They also perform neutron (incoherent) and x-ray (coherent) elastic intensity scan measurements. Clear evidence of the crossover in the

  12. Incorporating human-water dynamics in a hyper-resolution land surface model

    Science.gov (United States)

    Vergopolan, N.; Chaney, N.; Wanders, N.; Sheffield, J.; Wood, E. F.

    2017-12-01

    The increasing demand for water, energy, and food is leading to unsustainable groundwater and surface water exploitation. As a result, the human interactions with the environment, through alteration of land and water resources dynamics, need to be reflected in hydrologic and land surface models (LSMs). Advancements in representing human-water dynamics still leave challenges related to the lack of water use data, water allocation algorithms, and modeling scales. This leads to an over-simplistic representation of human water use in large-scale models; this is in turn leads to an inability to capture extreme events signatures and to provide reliable information at stakeholder-level spatial scales. The emergence of hyper-resolution models allows one to address these challenges by simulating the hydrological processes and interactions with the human impacts at field scales. We integrated human-water dynamics into HydroBlocks - a hyper-resolution, field-scale resolving LSM. HydroBlocks explicitly solves the field-scale spatial heterogeneity of land surface processes through interacting hydrologic response units (HRUs); and its HRU-based model parallelization allows computationally efficient long-term simulations as well as ensemble predictions. The implemented human-water dynamics include groundwater and surface water abstraction to meet agricultural, domestic and industrial water demands. Furthermore, a supply-demand water allocation scheme based on relative costs helps to determine sectoral water use requirements and tradeoffs. A set of HydroBlocks simulations over the Midwest United States (daily, at 30-m spatial resolution for 30 years) are used to quantify the irrigation impacts on water availability. The model captures large reductions in total soil moisture and water table levels, as well as spatiotemporal changes in evapotranspiration and runoff peaks, with their intensity related to the adopted water management strategy. By incorporating human-water dynamics in

  13. Complex network analysis of phase dynamics underlying oil-water two-phase flows

    Science.gov (United States)

    Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

    2016-01-01

    Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows. PMID:27306101

  14. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics.

    Science.gov (United States)

    Medders, Gregory R; Paesani, Francesco

    2015-03-10

    Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of water. However, deriving an unambiguous molecular-level interpretation of the experimental spectral features remains a challenge due to the complexity of the underlying hydrogen-bonding network. In this contribution, we present an integrated theoretical and computational framework (named many-body molecular dynamics or MB-MD) that, by systematically removing uncertainties associated with existing approaches, enables a rigorous modeling of vibrational spectra of water from quantum dynamical simulations. Specifically, we extend approaches used to model the many-body expansion of interaction energies to develop many-body representations of the dipole moment and polarizability of water. The combination of these "first-principles" representations with centroid molecular dynamics simulations enables the simulation of infrared and Raman spectra of liquid water under ambient conditions that, without relying on any ad hoc parameters, are in good agreement with the corresponding experimental results. Importantly, since the many-body energy, dipole, and polarizability surfaces employed in the simulations are derived independently from accurate fits to correlated electronic structure data, MB-MD allows for a systematic analysis of the calculated spectra in terms of both electronic and dynamical contributions. The present analysis suggests that, while MB-MD correctly reproduces both the shifts and the shapes of the main spectroscopic features, an improved description of quantum dynamical effects possibly combined with a dissociable water potential may be necessary for a quantitative representation of the OH stretch band.

  15. Effect of water phase transition on dynamic ruptures with thermal pressurization: Numerical simulations with changes in physical properties of water

    Science.gov (United States)

    Urata, Yumi; Kuge, Keiko; Kase, Yuko

    2015-02-01

    Phase transitions of pore water have never been considered in dynamic rupture simulations with thermal pressurization (TP), although they may control TP. From numerical simulations of dynamic rupture propagation including TP, in the absence of any water phase transition process, we predict that frictional heating and TP are likely to change liquid pore water into supercritical water for a strike-slip fault under depth-dependent stress. This phase transition causes changes of a few orders of magnitude in viscosity, compressibility, and thermal expansion among physical properties of water, thus affecting the diffusion of pore pressure. Accordingly, we perform numerical simulations of dynamic ruptures with TP, considering physical properties that vary with the pressure and temperature of pore water on a fault. To observe the effects of the phase transition, we assume uniform initial stress and no fault-normal variations in fluid density and viscosity. The results suggest that the varying physical properties decrease the total slip in cases with high stress at depth and small shear zone thickness. When fault-normal variations in fluid density and viscosity are included in the diffusion equation, they activate TP much earlier than the phase transition. As a consequence, the total slip becomes greater than that in the case with constant physical properties, eradicating the phase transition effect. Varying physical properties do not affect the rupture velocity, irrespective of the fault-normal variations. Thus, the phase transition of pore water has little effect on dynamic ruptures. Fault-normal variations in fluid density and viscosity may play a more significant role.

  16. A parsimonious dynamic model for river water quality assessment.

    Science.gov (United States)

    Mannina, Giorgio; Viviani, Gaspare

    2010-01-01

    Water quality modelling is of crucial importance for the assessment of physical, chemical, and biological changes in water bodies. Mathematical approaches to water modelling have become more prevalent over recent years. Different model types ranging from detailed physical models to simplified conceptual models are available. Actually, a possible middle ground between detailed and simplified models may be parsimonious models that represent the simplest approach that fits the application. The appropriate modelling approach depends on the research goal as well as on data available for correct model application. When there is inadequate data, it is mandatory to focus on a simple river water quality model rather than detailed ones. The study presents a parsimonious river water quality model to evaluate the propagation of pollutants in natural rivers. The model is made up of two sub-models: a quantity one and a quality one. The model employs a river schematisation that considers different stretches according to the geometric characteristics and to the gradient of the river bed. Each stretch is represented with a conceptual model of a series of linear channels and reservoirs. The channels determine the delay in the pollution wave and the reservoirs cause its dispersion. To assess the river water quality, the model employs four state variables: DO, BOD, NH(4), and NO. The model was applied to the Savena River (Italy), which is the focus of a European-financed project in which quantity and quality data were gathered. A sensitivity analysis of the model output to the model input or parameters was done based on the Generalised Likelihood Uncertainty Estimation methodology. The results demonstrate the suitability of such a model as a tool for river water quality management.

  17. Fully glutathione degradable waterborne polyurethane nanocarriers: Preparation, redox-sensitivity, and triggered intracellular drug release

    Energy Technology Data Exchange (ETDEWEB)

    Omrani, Ismail; Babanejad, Niloofar; Shendi, Hasan Kashef; Nabid, Mohammad Reza, E-mail: m-nabid@sbu.ac.ir

    2017-01-01

    Polyurethanes are important class of biomaterials that are extensively used in medical devices. In spite of their easy synthesis, polyurethanes that are fully degradable in response to the intracellular reducing environment are less explored for controlled drug delivery. Herein, a novel glutathione degradable waterborne polyurethane (WPU) nanocarrier for redox triggered intracellular delivery of a model lipophilic anticancer drug, doxorubicin (DOX) is reported. The WPU was prepared from polyaddition reaction of isophorone diisocyanate (IPDI) and a novel linear polyester polyol involving disulfide linkage, disulfide labeled chain extender, dimethylolpropionic acid (DMPA) using dibutyltin dilaurate (DBTDL) as a catalyst. The resulting polyurethane self-assembles into nanocarrier in water. The dynamic light scattering (DLS) measurements and scanning electron microscope (SEM) revealed fast swelling and disruption of nanocarriers under an intracellular reduction-mimicking environment. The in vitro release studies showed that DOX was released in a controlled and redox-dependent manner. MTT assays showed that DOX-loaded WPU had a high in vitro antitumor activity in both HDF noncancer cells and MCF- 7 cancer cells. In addition, it is found that the blank WPU nanocarriers are nontoxic to HDF and MCF-7 cells even at a high concentration of 2 mg/mL. Hence, nanocarriers based on disulfide labeled WPU have appeared as a new class of biocompatible and redox-degradable nanovehicle for efficient intracellular drug delivery. - Highlights: • A novel fully glutathione degradable waterborne polyurethane was developed. • The waterborne nanocarrier with disulfide bonds in both hard and soft segment were developed for redox-triggered intracellular delivery of DOX. • The polyester diol bearing disulfide bonds in the backbone was prepared by a polycondensation polymerization reaction.

  18. Dynamic voltage-current characteristics for a water jet plasma arc

    International Nuclear Information System (INIS)

    Yang Jiaxiang; Lan Sheng; Xu Zuoming

    2008-01-01

    A virtual instrument technology is used to measure arc current, arc voltage, dynamic V-I characteristics, and nonlinear conductance for a cone-shaped water jet plasma arc under ac voltage. Experimental results show that ac arc discharge mainly happens in water vapor evaporated from water when heated. However, due to water's cooling effect and its conductance, arc conductance, reignition voltage, extinguish voltage, and current zero time are very different from those for ac arc discharge in gas work fluid. These can be valuable to further studies on mechanism and characteristics of plasma ac discharge in water, and even in gas work fluid

  19. Nitrogen Dynamics Variation in Overlying Water of Jinshan Lake, China

    Directory of Open Access Journals (Sweden)

    Xiaohong Zhou

    2015-01-01

    Full Text Available Jinshan Lake is a famous urban landscape lake with approximately 8.8 km2 water area, which is located on the north of Zhenjiang, of Jiangsu Province, China. Eighteen sampled sites were selected and overlying water was sampled from 2013 to 2014 to study the seasonal and spatial variation of nitrogen in overlying water of Jinshan Lake. Results showed that physicochemical characteristics of temperature, pH, and DO showed high seasonal variation, whereas they had no significant spatial differences in the 18 sampling points (P>0.05 in overlying water of Jinshan Lake. Nitrogen concentrations showed strong seasonal variation trends. The ranked order of TN was as follows: spring > summer > autumn > winter; the order of NH4+-N was as follows: spring > autumn > summer > winter, whereas NO3--N concentrations revealed an inverse seasonal pattern, with maxima occurring in winter and minimal values occurring in spring. Nitrogen concentrations had dramatic spatial changes in 18 sampling points of Jinshan Lake. Physicochemical parameter difference, domestic wastes pollution, and rainfall runoff source may have led to seasonal and spatial fluctuation variations of nitrogen in overlying water of Jinshan Lake, China.

  20. Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

    DEFF Research Database (Denmark)

    Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

    2010-01-01

    We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

  1. Nano-confined water in the interlayers of hydrocalumite: Reorientational dynamics probed by neutron spectroscopy and molecular dynamics computer simulations

    Science.gov (United States)

    Kalinichev, A. G.; Faraone, A.; Udovic, T.; Kolesnikov, A. I.; de Souza, N. R.; Reinholdt, M. X.; Kirkpatrick, R.

    2008-12-01

    Layered double hydroxides (LDHs, anionic clays) represent excellent model systems for detailed molecular- level studies of the structure, dynamics, and energetics of nano-confined water in mineral interlayers and nano-pores, because LDH interlayers can have a well-defined structures and contain H2O molecules and a wide variety of anions in structurally well-defined positions and coordinations. [Ca2Al(OH)6]Cl·2H2O, also known as hydrocalumite or Friedel's salt, has a well- ordered Ca,Al distribution in the hydroxide layer and a very high degree of H2O,Cl ordering in the interlayer. It is also one of the only LDH phase for which a single crystal structure refinement is available. Thus, it is currently the best model compound for understanding the structure and dynamical behavior of interlayer and surface species in other, less-ordered, LDHs. We investigated the structural and dynamic behavior of water in the interlayers of hydrocalumite using inelastic (INS) and quasielastic (QENS) neutron scattering and molecular dynamics computer simulations. The comperehensive neutron scattering studies were performed for one fully hydrated and one dehydrated sample of hydrocalumite using several complementary instruments (HFBS, DCS and FANS at NCNR; HRMECS and QENS at IPNS) at temperatures above and below the previously discovered order-disorder interlayer phase transition. Together the experimental and molecular modeling results capture the important details of the dynamics of nano-confined water and the effects of the orientational ordering of H2O molecules above and below the phase transition. They provide otherwise unobtainable experimental information about the transformation of H2O librational and diffusional modes across the order-disorder phase transition and significantly add to our current understanding of the structure and dynamics of water in LDH phases based on the earlier NMR, IR, X-ray, and calorimetric measurements. The approach can now be extended to probe the

  2. Molecular Dynamics Simulations of a Flexible Polyethylene: A Protein-Like Behaviour in a Water Solvent

    CERN Document Server

    Kretov, D A

    2005-01-01

    We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized...

  3. Molecular dynamics simulation of nonlinear spectroscopies of intermolecular motions in liquid water.

    Science.gov (United States)

    Yagasaki, Takuma; Saito, Shinji

    2009-09-15

    Water is the most extensively studied of liquids because of both its ubiquity and its anomalous thermodynamic and dynamic properties. The properties of water are dominated by hydrogen bonds and hydrogen bond network rearrangements. Fundamental information on the dynamics of liquid water has been provided by linear infrared (IR), Raman, and neutron-scattering experiments; molecular dynamics simulations have also provided insights. Recently developed higher-order nonlinear spectroscopies open new windows into the study of the hydrogen bond dynamics of liquid water. For example, the vibrational lifetimes of stretches and a bend, intramolecular features of water dynamics, can be accurately measured and are found to be on the femtosecond time scale at room temperature. Higher-order nonlinear spectroscopy is expressed by a multitime correlation function, whereas traditional linear spectroscopy is given by a one-time correlation function. Thus, nonlinear spectroscopy yields more detailed information on the dynamics of condensed media than linear spectroscopy. In this Account, we describe the theoretical background and methods for calculating higher order nonlinear spectroscopy; equilibrium and nonequilibrium molecular dynamics simulations, and a combination of both, are used. We also present the intermolecular dynamics of liquid water revealed by fifth-order two-dimensional (2D) Raman spectroscopy and third-order IR spectroscopy. 2D Raman spectroscopy is sensitive to couplings between modes; the calculated 2D Raman signal of liquid water shows large anharmonicity in the translational motion and strong coupling between the translational and librational motions. Third-order IR spectroscopy makes it possible to examine the time-dependent couplings. The 2D IR spectra and three-pulse photon echo peak shift show the fast frequency modulation of the librational motion. A significant effect of the translational motion on the fast frequency modulation of the librational motion is

  4. Molecular Dynamics of Water in Wood Studied by Fast Field Cycling Nuclear Magnetic Resonance Relaxometry

    Directory of Open Access Journals (Sweden)

    Xinyu Li

    2016-01-01

    Full Text Available Water plays a very important role in wood and wood products. The molecular motion of water in wood is susceptible to thermal activation. Thermal energy makes water molecules more active and weakens the force between water and wood; therefore, the water molecules dynamic properties are greatly influenced. Molecular dynamics study is important for wood drying; this paper therefore focuses on water molecular dynamics in wood through fast field cycling nuclear magnetic resonance relaxometry techniques. The results show that the spin-lattice relaxation rate decreases with the Larmor frequency. Nuclear magnetic resonance dispersion profiles at different temperatures could separate the relaxation contribution of water in bigger pores and smaller pores. The T1 distribution from wide to narrow at 10 MHz Larmor frequency reflects the shrinkage of pore size with the higher temperature. The dependence of spin-lattice relaxation rate on correlation time for water molecular motion based on BPP (proposed by Bloembergen, Purcell, and Pound theory shows that water correlation time increases with higher temperature, and its activation energy, calculated using the Arrhenius transformation equation, is 9.06±0.53 kJ/mol.

  5. Characterization of dynamic change of Fan-delta reservoir properties in water-drive development

    Energy Technology Data Exchange (ETDEWEB)

    Wu Shenghe; Xiong Qihua; Liu Yuhong [Univ. of Petroleum Changping, Beijing (China)

    1997-08-01

    Fan-delta reservoir in Huzhuangji oil field of east China, is a typical highly heterogeneous reservoir. The oil field has been developed by water-drive for 10 years, but the oil recovery is less than 12%, and water cut is over 90%, resulting from high heterogeneity and serious dynamic change of reservoir properties. This paper aims at the study of dynamic change of reservoir properties in water-drive development. Through quantitative imaging analysis and mercury injection analysis of cores from inspection wells, the dynamic change of reservoir pore structure in water-drive development was studied. The results show that the {open_quotes}large pore channels{close_quotes} develop in distributary channel sandstone and become larger in water-drive development, resulting in more serious pore heterogeneity. Through reservoir sensitivity experiments, the rock-fluid reaction in water-drive development is studied. The results show the permeability of some distal bar sandstone and deserted channel sandstone becomes lower due to swelling of I/S clay minerals in pore throats. OD the other hand, the permeability of distributary channel and mouth bar sandstone become larger because the authigenic Koalinites in pore throats are flushed away with the increase of flow rate of injection water. Well-logging analysis of flooded reservoirs are used to study the dynamic change of reservoir properties in various flow units. The distribution of remaining oil is closely related to the types and distribution of flow units.

  6. Dispersed droplet dynamics during produced water treatment in oil industry

    NARCIS (Netherlands)

    van Eijkeren, D.F.

    2016-01-01

    For Lagrangian particle tracking applied to swirling flow produced water treatment the influence of the history force is investigated. In the expression for the history force an existing Reynolds number dependent kernel is adapted and validated for a range of experimental data for settling spheres.

  7. Several Dynamical Properties for a Nonlinear Shallow Water Equation

    Directory of Open Access Journals (Sweden)

    Ls Yong

    2014-01-01

    Full Text Available A nonlinear third order dispersive shallow water equation including the Degasperis-Procesi model is investigated. The existence of weak solutions for the equation is proved in the space L1(R∩BV (R under certain assumptions. The Oleinik type estimate and L2N(R  (N is a natural number estimate for the solution are obtained.

  8. Femtosecond water dynamics in reverse-micellar nanodroplets

    NARCIS (Netherlands)

    Cringus, D; Lindner, J; Milder, MTW; Pshenichnikov, MS; Vohringer, P; Wiersma, DA; Milder, Maaike T.W.; Pshenichnikov, Maxim S.; Vöhringer, Peter

    2005-01-01

    Vibrational energy relaxation and ultrafast thermalization following impulsive excitation of the OH-stretching band of water nanodroplets confined to reverse micelles is studied by infrared pump-probe spectroscopy with sub-100 fs time resolution. The self-consistent analysis of experimental data for

  9. Water and carbon dynamics in selected ecosystems in China

    Science.gov (United States)

    Ge Sun; J. Sun; G. Zhou

    2009-01-01

    Global climate change and unprecedented socioeconomic evelopment have resulted in tremendous environmental, ecological and resource stress on China’s continued growth.Among the numerous challenges, nothing is more pressing than ecosystem degradation as evidenced by the regional-scale air and water pollution, groundwater...

  10. Time Resolved Broadband Terahertz Relaxation Dynamics of Electron in Water

    DEFF Research Database (Denmark)

    Wang, Tianwu; Iwaszczuk, Krzysztof; Cooke, David G.

    We investigated the transient response of the solvated electron in water ejected by photodetachment from potassium ferrocyanide using time resolved terahertz spectroscopy (TSTS). Ultrabroadband THz transients are generated and detected by a two-color femtosecond-induced air plasma and air biased...

  11. Modelling flow dynamics in water distribution networks using ...

    African Journals Online (AJOL)

    DR OKE

    was used for modelling the flow and simulate water demand using a Matlab .... This process requires that the neural network compute the error derivative of the .... Furthermore, Matlab was used as a simulation tool; and the first step was ...

  12. A System Dynamics Modeling of Water Supply and Demand in Las Vegas Valley

    Science.gov (United States)

    Parajuli, R.; Kalra, A.; Mastino, L.; Velotta, M.; Ahmad, S.

    2017-12-01

    The rise in population and change in climate have posed the uncertainties in the balance between supply and demand of water. The current study deals with the water management issues in Las Vegas Valley (LVV) using Stella, a system dynamics modeling software, to model the feedback based relationship between supply and demand parameters. Population parameters were obtained from Center for Business and Economic Research while historical water demand and conservation practices were modeled as per the information provided by local authorities. The water surface elevation of Lake Mead, which is the prime source of water supply to the region, was modeled as the supply side whereas the water demand in LVV was modeled as the demand side. The study was done from the period of 1989 to 2049 with 1989 to 2012 as the historical one and the period from 2013 to 2049 as the future period. This study utilizes Coupled Model Intercomparison Project data sets (2013-2049) (CMIP3&5) to model different future climatic scenarios. The model simulates the past dynamics of supply and demand, and then forecasts the future water budget for the forecasted future population and future climatic conditions. The results can be utilized by the water authorities in understanding the future water status and hence plan suitable conservation policies to allocate future water budget and achieve sustainable water management.

  13. Belowground Water Dynamics Under Contrasting Annual and Perennial Plant Communities in an Agriculturally-Dominated Landscape

    Science.gov (United States)

    Mora, G.; Asbjornsen, H.; Helmers, M. J.; Shepherd, G. W.

    2005-12-01

    The conversion from grasslands and forests to row-crops in the Midwest has affected soil water cycling because plant characteristics are one of the main parameters determining soil storage capacity, infiltration rates, and surface runoff. Little is known, however, about the extent of modification of soil water dynamics under different plant communities. To address this important issue, we are documenting soil water dynamics under contrasting perennial and annual plant communities in an agriculturally-dominated landscape. Measurements of soil moisture and depths of uptake of source water were obtained for six vegetative cover types (corn and soybean field, brome pasture, degraded savanna, restored savanna, and restored prairie) at the Neal Smith National Wildlife Refuge in Prairie City, Iowa. The depths of uptake of soil water were determined on the basis of oxygen isotope composition of soil water and stem water. Measurements were performed once a month during an entire growing season. Preliminary results indicate that soil water present under the different vegetation types show similar profiles with depth during the dry months. Soil water in the upper 5 cm is enriched in oxygen-18 by about 5 per mil relative to soil water at 100 cm. Our preliminary results also indicate that the isotopic composition of stem water from annual plants is typically higher by about 2 per mil relative to that of stem water from perennial plants during the dry period. Whereas the oxygen isotopic composition for corn stem water is -5.49 per mil, that for elm and oak stem water is -7.62 and -7.51 per mil, respectively. The higher isotope values for corn suggest that annual crop plants are withdrawing water from shallower soil horizons relative to perennial plants. Moreover, our preliminary data suggest lower moisture content in soil under annual plant cover. We propose that the presence of deeper roots in the perennial vegetation allows these plants to tap into deeper water sources when

  14. Seasonal Dynamics of Water Use Strategy of Two Salix Shrubs in Alpine Sandy Land, Tibetan Plateau.

    Science.gov (United States)

    Zhu, Yajuan; Wang, Guojie; Li, Renqiang

    2016-01-01

    Water is a limiting factor for plant growth and vegetation dynamics in alpine sandy land of the Tibetan Plateau, especially with the increasing frequency of extreme precipitation events and drought caused by climate change. Therefore, a relatively stable water source from either deeper soil profiles or ground water is necessary for plant growth. Understanding the water use strategy of dominant species in the alpine sandy land ecosystem is important for vegetative rehabilitation and ecological restoration. The stable isotope methodology of δD, δ18O, and δ13C was used to determine main water source and long-term water use efficiency of Salix psammophila and S. cheilophila, two dominant shrubs on interdune of alpine sandy land in northeastern Tibetan Plateau. The root systems of two Salix shrubs were investigated to determine their distribution pattern. The results showed that S. psammophila and S. cheilophila absorbed soil water at different soil depths or ground water in different seasons, depending on water availability and water use strategy. Salix psammophila used ground water during the growing season and relied on shallow soil water recharged by rain in summer. Salix cheilophila used ground water in spring and summer, but relied on shallow soil water recharged by rain in spring and deep soil water recharged by ground water in fall. The two shrubs had dimorphic root systems, which is coincident with their water use strategy. Higher biomass of fine roots in S. psammophila and longer fine roots in S. cheilophila facilitated to absorb water in deeper soil layers. The long-term water use efficiency of two Salix shrubs increased during the dry season in spring. The long-term water use efficiency was higher in S. psammophila than in S. cheilophila, as the former species is better adapted to semiarid climate of alpine sandy land.

  15. Molecular dynamics study of room temperature ionic liquids with water at mica surface

    Directory of Open Access Journals (Sweden)

    Huanhuan Zhang

    2018-04-01

    Full Text Available Water in room temperature ionic liquids (RTILs could impose significant effects on their interfacial properties at a charged surface. Although the interfaces between RTILs and mica surfaces exhibit rich microstructure, the influence of water content on such interfaces is little understood, in particular, considering the fact that RTILs are always associated with water due to their hygroscopicity. In this work, we studied how different types of RTILs and different amounts of water molecules affect the RTIL-mica interfaces, especially the water distribution at mica surfaces, using molecular dynamics (MD simulation. MD results showed that (1 there is more water and a thicker water layer adsorbed on the mica surface as the water content increases, and correspondingly the average location of K+ ions is farther from mica surface; (2 more water accumulated at the interface with the hydrophobic [Emim][TFSI] than in case of the hydrophilic [Emim][BF4] due to the respective RTIL hydrophobicity and ion size. A similar trend was also observed in the hydrogen bonds formed between water molecules. Moreover, the 2D number density map of adsorbed water revealed that the high-density areas of water seem to be related to K+ ions and silicon/aluminum atoms on mica surface. These results are of great importance to understand the effects of hydrophobicity/hydrophicility of RTIL and water on the interfacial microstructure at electrified surfaces. Keywords: Room temperature ionic liquids, Hydrophobicity/hydrophicility, Water content, Electrical double layer, Mica surface

  16. Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study.

    Science.gov (United States)

    Li, Qibin; Xiao, Yitian; Shi, Xiaoyang; Song, Shufeng

    2017-09-07

    To reveal the mechanism of energy storage in the water/graphene system and water/grapheme-oxide system, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by molecular dynamics simulations. The results show that both the water/graphene and water/grapheme-oxide systems can store more energy than the pure water system during evaporation. The hydroxyl groups on the surface of graphene-oxide are able to reduce the attractive interactions between water molecules and the sheet of graphene-oxide. Also, the radial distribution function of the oxygen atom indicates that the hydroxyl groups affect the arrangement of water molecules at the water/graphene-oxide interface. Therefore, the capacity of thermal energy storage of the water/graphene-oxide system is lower than that of the water/graphene system, because of less desorption energy at the water/graphene-oxide interface. Also, the evaporation rate of water molecules on the graphene-oxide sheet is slower than that on the graphene sheet. The Leidenfrost phenomenon can be observed during the evaporation process in the water/grapheme-oxide system.

  17. A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling

    Directory of Open Access Journals (Sweden)

    Honghai Fan

    2017-01-01

    Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.

  18. Time-Domain Nuclear Magnetic Resonance Investigation of Water Dynamics in Different Ginger Cultivars.

    Science.gov (United States)

    Huang, Chongyang; Zhou, Qi; Gao, Shan; Bao, Qingjia; Chen, Fang; Liu, Chaoyang

    2016-01-20

    Different ginger cultivars may contain different nutritional and medicinal values. In this study, a time-domain nuclear magnetic resonance method was employed to study water dynamics in different ginger cultivars. Significant differences in transverse relaxation time T2 values assigned to the distribution of water in different parts of the plant were observed between Henan ginger and four other ginger cultivars. Ion concentration and metabolic analysis showed similar differences in Mn ion concentrations and organic solutes among the different ginger cultivars, respectively. On the basis of Pearson's correlation analysis, many organic solutes and 6-gingerol, the main active substance of ginger, exhibited significant correlations with water distribution as determined by NMR T2 relaxation, suggesting that the organic solute differences may impact water distribution. Our work demonstrates that low-field NMR relaxometry provides useful information about water dynamics in different ginger cultivars as affected by the presence of different organic solutes.

  19. Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

    KAUST Repository

    Yoon, Seyoon

    2013-01-01

    The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current knowledge of the refined structure. The MD simulations provide detailed information on the position and mobility of the hydrogen and oxygen of interlayer water, as well as its self-diffusion coefficient, through the interlayer of 14 Å tobermorite. Comparison of the MD simulation results at 100 and 300 K demonstrates that water molecules in the interlayer maintain their structure but change their mobility. The dominant configuration and self-diffusion coefficient of interlayer water are obtained in this study. Copyright © 2013 Japan Concrete Institute.

  20. INTRACELLULAR Ca2+ HOMEOSTASIS

    Directory of Open Access Journals (Sweden)

    Shahdevi Nandar Kurniawan

    2015-01-01

    Full Text Available Ca2+ signaling functions to regulate many cellular processes. Dynamics of Ca2+ signaling or homeostasis is regulated by the interaction between ON and OFF reactions that control Ca2+ flux in both the plasma membrane and internal organelles such as the endoplasmic reticulum (ER and mitochondria. External stimuli activate the ON reactions, which include Ca2+ into the cytoplasm either through channels in the plasma membrane or from internal storage like in ER. Most of the cells utilize both channels/sources, butthere area few cells using an external or internal source to control certain processes. Most of the Ca2+ entering the cytoplasm adsorbed to the buffer, while a smaller part activate effect or to stimulate cellular processes. Reaction OFF is pumping of cytoplasmic Ca2+ using a combination mechanism of mitochondrial and others. Changes in Ca2+ signal has been detected in various tissues isolated from animals induced into diabetes as well as patients with diabetes. Ca2+ signal interference is also found in sensory neurons of experimental animals with diabetes. Ca2+ signaling is one of the main signaling systems in the cell.

  1. Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.

    Science.gov (United States)

    Qvist, Johan; Schober, Helmut; Halle, Bertil

    2011-04-14

    One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The

  2. Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Argyris, Dr. Dimitrios [University of Oklahoma; Tummala, Dr. Naga Rajesh [University of Oklahoma; StrioloDr., A [Vanderbilt University; Cole, David R [ORNL

    2008-01-01

    The structure and dynamic properties of interfacial water at the graphite and silica solid surfaces were investigated using molecular dynamics simulations. The effect of surface properties on the characteristics of interfacial water was quantified by computing density profiles, radial distribution functions, surface density distributions, orientation order parameters, and residence and reorientation correlation functions. In brief, our results show that the surface roughness, chemical heterogeneity, and surface heterogeneous charge distribution affect the structural and dynamic properties of the interfacial water molecules, as well as their rate of exchange with bulk water. Most importantly, our results indicate the formation of two distinct water layers at the SiO2 surface covered by a large density of hydroxyl groups. Further analysis of the data suggests a highly confined first layer where the water molecules assume preferential hydrogen-down orientation and a second layer whose behavior and characteristics are highly dependent on those of the first layer through a well-organized hydrogen bond network. The results suggest that water-water interactions, in particular hydrogen bonds, may be largely responsible for macroscopic interfacial properties such as adsorption and contact angle.

  3. Forest - water dynamics in a Mediterranean mountain environment.

    Science.gov (United States)

    Eliades, Marinos; Bruggeman, Adriana; Lange, Manfred; Camera, Corrado; Christou, Andreas

    2015-04-01

    In semi-arid Mediterranean mountain environments, the soil layer is very shallow or even absent due to the steep slopes. Soil moisture in these environments is limited, but still vegetation thrives. There is limited knowledge about where the vegetation extracts the water from, how much water it uses, and how it interacts with other processes in the hydrological cycle. The main objective of this study is to quantify the water balance components of a Pinus brutia forest at tree level, by measuring the tree transpiration and the redistribution of the water from trees to the soil and the bedrock fractures. The study area is located on a forested hill slope on the outside edge of Peristerona watershed in Cyprus. The site was mapped with the use of a total station and a differentially-corrected GPS, in order to create a high resolution DEM and soil depth map of the area. Soil depth was measured at a 1-m grid around the trees. Biometric measurements were taken from a total of 45 trees. Four trees were selected for monitoring. Six sap flow sensors are installed in the selected trees for measuring transpiration and reverse flows. Two trees have two sensors each to assess the variability. Four volumetric soil moisture sensors are installed around each tree at distances 1 m and 2 m away from the tree trunk. An additional fifth soil moisture sensor is installed in soil depths exceeding 20-cm depth. Four throughfall rain gauges were installed randomly around each tree to compute interception losses. Stemflow is measured by connecting an opened surface plastic tube collar at 1.6 m height around each tree trunk. The trunk surface gaps were filled with silicon glue in order to avoid any stemflow losses. The plastic collar is connected to a sealed surface rain gauge. A weather station monitors all meteorological variables on an hourly basis. Results showed a maximum sap flow volume of 77.9 L/d, from November to January. The sensors also measured a maximum negative flow of 7.9 L

  4. Dynamic modelling of water demand, water availability and adaptation strategies for power plants to global change

    International Nuclear Information System (INIS)

    Koch, Hagen; Voegele, Stefan

    2009-01-01

    According to the latest IPCC reports, the frequency of hot and dry periods will increase in many regions of the world in the future. For power plant operators, the increasing possibility of water shortages is an important challenge that they have to face. Shortages of electricity due to water shortages could have an influence on industries as well as on private households. Climate change impact analyses must analyse the climate effects on power plants and possible adaptation strategies for the power generation sector. Power plants have lifetimes of several decades. Their water demand changes with climate parameters in the short- and medium-term. In the long-term, the water demand will change as old units are phased out and new generating units appear in their place. In this paper, we describe the integration of functions for the calculation of the water demand of power plants into a water resources management model. Also included are both short-term reactive and long-term planned adaptation. This integration allows us to simulate the interconnection between the water demand of power plants and water resources management, i.e. water availability. Economic evaluation functions for water shortages are also integrated into the water resources management model. This coupled model enables us to analyse scenarios of socio-economic and climate change, as well as the effects of water management actions. (author)

  5. Water Flow in Karst Aquifer Considering Dynamically Variable Saturation Conduit

    Science.gov (United States)

    Tan, Chaoqun; Hu, Bill X.

    2017-04-01

    The karst system is generally conceptualized as dual-porosity system, which is characterized by low conductivity and high storage continuum matrix and high conductivity and quick flow conduit networks. And so far, a common numerical model for simulating flow in karst aquifer is MODFLOW2005-CFP, which is released by USGS in 2008. However, the steady-state approach for conduit flow in CFP is physically impractical when simulating very dynamic hydraulics with variable saturation conduit. So, we adopt the method proposed by Reimann et al. (2011) to improve current model, in which Saint-Venant equations are used to model the flow in conduit. Considering the actual background that the conduit is very big and varies along flow path and the Dirichlet boundary varies with rainfall in our study area in Southwest China, we further investigate the influence of conduit diameter and outflow boundary on numerical model. And we also analyze the hydraulic process in multi-precipitation events. We find that the numerical model here corresponds well with CFP for saturated conduit, and it could depict the interaction between matrix and conduit during very dynamic hydraulics pretty well compare with CFP.

  6. Insecticide resistance and intracellular proteases.

    Science.gov (United States)

    Wilkins, Richard M

    2017-12-01

    Pesticide resistance is an example of evolution in action with mechanisms of resistance arising from mutations or increased expression of intrinsic genes. Intracellular proteases have a key role in maintaining healthy cells and in responding to stressors such as pesticides. Insecticide-resistant insects have constitutively elevated intracellular protease activity compared to corresponding susceptible strains. This increase was shown for some cases originally through biochemical enzyme studies and subsequently putatively by transcriptomics and proteomics methods. Upregulation and expression of proteases have been characterised in resistant strains of some insect species, including mosquitoes. This increase in proteolysis results in more degradation products (amino acids) of intracellular proteins. These may be utilised in the resistant strain to better protect the cell from stress. There are changes in insect intracellular proteases shortly after insecticide exposure, suggesting a role in stress response. The use of protease and proteasome inhibitors or peptide mimetics as synergists with improved application techniques and through protease gene knockdown using RNA interference (possibly expressed in crop plants) may be potential pest management strategies, in situations where elevated intracellular proteases are relevant. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  7. Conjunctively optimizing flash flood control and water quality in urban water reservoirs by model predictive control and dynamic emulation

    Science.gov (United States)

    Galelli, Stefano; Goedbloed, Albert; Schmitter, Petra; Castelletti, Andrea

    2014-05-01

    Urban water reservoirs are a viable adaptation option to account for increasing drinking water demand of urbanized areas as they allow storage and re-use of water that is normally lost. In addition, the direct availability of freshwater reduces pumping costs and diversifies the portfolios of drinking water supply. Yet, these benefits have an associated twofold cost. Firstly, the presence of large, impervious areas increases the hydraulic efficiency of urban catchments, with short time of concentration, increased runoff rates, losses of infiltration and baseflow, and higher risk of flash floods. Secondly, the high concentration of nutrients and sediments characterizing urban discharges is likely to cause water quality problems. In this study we propose a new control scheme combining Model Predictive Control (MPC), hydro-meteorological forecasts and dynamic model emulation to design real-time operating policies that conjunctively optimize water quantity and quality targets. The main advantage of this scheme stands in its capability of exploiting real-time hydro-meteorological forecasts, which are crucial in such fast-varying systems. In addition, the reduced computational requests of the MPC scheme allows coupling it with dynamic emulators of water quality processes. The approach is demonstrated on Marina Reservoir, a multi-purpose reservoir located in the heart of Singapore and characterized by a large, highly urbanized catchment with a short (i.e. approximately one hour) time of concentration. Results show that the MPC scheme, coupled with a water quality emulator, provides a good compromise between different operating objectives, namely flood risk reduction, drinking water supply and salinity control. Finally, the scheme is used to assess the effect of source control measures (e.g. green roofs) aimed at restoring the natural hydrological regime of Marina Reservoir catchment.

  8. Molecular dynamics study of homo-oligomeric ion channels: Structures of the surrounding lipids and dynamics of water movement

    Directory of Open Access Journals (Sweden)

    Thuy Hien Nguyen

    2018-03-01

    Full Text Available Molecular dynamics simulations were used to study the structural perturbations of lipids surrounding transmembrane ion channel forming helices/helical bundles and the movement of water within the pores of the ion-channels/bundles. Specifically, helical monomers to hexameric helical bundles embedded in palmitoyl-oleoyl-phosphatidyl-choline (POPC lipid bilayer were studied. Two amphipathic α-helices with the sequence Ac-(LSLLLSL3-NH2 (LS2, and Ac-(LSSLLSL3-NH2 (LS3, which are known to form ion channels, were used. To investigate the surrounding lipid environment, we examined the hydrophobic mismatch, acyl chain order parameter profiles, lipid head-to-tail vector projection on the membrane surface, and the lipid headgroup vector projection. We find that the lipid structure is perturbed within approximately two lipid solvation shells from the protein bundle for each system (~15.0 Å. Beyond two lipid “solvation” shells bulk lipid bilayer properties were observed in all systems. To understand water flow, we enumerated each time a water molecule enters or exited the channel, which allowed us to calculate the number of water crossing events and their rates, and the residence time of water in the channel. We correlate the rate of water crossing with the structural properties of these ion channels and find that the movements of water are predominantly governed by the packing and pore diameter, rather than the topology of each peptide or the pore (hydrophobic or hydrophilic. We show that the crossing events of water fit quantitatively to a stochastic process and that water molecules are traveling diffusively through the pores. These lipid and water findings can be used for understanding the environment within and around ion channels. Furthermore, these findings can benefit various research areas such as rational design of novel therapeutics, in which the drug interacts with membranes and transmembrane proteins to enhance the efficacy or reduce off

  9. Model development for prediction of soil water dynamics in plant production.

    Science.gov (United States)

    Hu, Zhengfeng; Jin, Huixia; Zhang, Kefeng

    2015-09-01

    Optimizing water use in agriculture and medicinal plants is crucially important worldwide. Soil sensor-controlled irrigation systems are increasingly becoming available. However it is questionable whether irrigation scheduling based on soil measurements in the top soil could make best use of water for deep-rooted crops. In this study a mechanistic model was employed to investigate water extraction by a deep-rooted cabbage crop from the soil profile throughout crop growth. The model accounts all key processes governing water dynamics in the soil-plant-atmosphere system. Results show that the subsoil provides a significant proportion of the seasonal transpiration, about a third of water transpired over the whole growing season. This suggests that soil water in the entire root zone should be taken into consideration in irrigation scheduling, and for sensor-controlled irrigation systems sensors in the subsoil are essential for detecting soil water status for deep-rooted crops.

  10. Structural and dynamical properties of water confined between two hydrophilic surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Di Napoli, Solange, E-mail: dinapoli@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Gamba, Zulema, E-mail: gamba@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina)

    2009-10-01

    The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n{sub W}). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

  11. Structural and dynamical properties of water confined between two hydrophilic surfaces

    International Nuclear Information System (INIS)

    Di Napoli, Solange; Gamba, Zulema

    2009-01-01

    The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n W ). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

  12. Planning for Regional Water Resources in Northwest China Using a Dynamic Simulation Model

    Science.gov (United States)

    Chen, C.; Kalra, A.; Ahmad, S.

    2014-12-01

    Problem of water scarcity is prominent in northwest China due to its typical desert climate. Exceedence of sustainable yield of groundwater resources has resulted in groundwater depletion, which has raised a series of issues such as drying wells, increasing pumping costs and environmental damage. With a rapid agricultural and economic development, population increase has added extra stress on available water resources by increasing municipal, agricultural and industrial demands. This necessitates efficient water resources management strategies with better understanding of the causes of water stress and options for sustainable development of economy and management of environment. This study focuses on simulating the water supply and demand, under the influence of changing climate, for Shanshan County, located in northwest of China. A dynamic simulation model is developed using the modeling tool Stella for monthly water balance for the period ranging from 2000-2030. Different future water demand and supply scenarios are developed to represent: (1) base scenario- with current practices; (2) change of the primary water source; (3) improvement of irrigation efficiency; (4) reduction of irrigation area; and (5) reduction of industrial water demand. The results indicate that besides growing demand, the low water use efficiency and low level of water reuse are the primary concerns for water scarcity. Groundwater recharge and abstraction could be balanced by 2030, by reducing industrial demand by 50% and using high efficiency irrigation for agriculture. The model provided a better understanding of the effect of different policies and can help in identifying water resources management strategies.

  13. Molecular dynamics study of the solvation of calcium carbonate in water.

    Science.gov (United States)

    Bruneval, Fabien; Donadio, Davide; Parrinello, Michele

    2007-10-25

    We performed molecular dynamics simulations of diluted solutions of calcium carbonate in water. To this end, we combined and tested previous polarizable models. The carbonate anion forms long-living hydrogen bonds with water and shows an amphiphilic character, in which the water molecules are expelled in a region close to its C(3) symmetry axis. The calcium cation forms a strongly bound ion pair with the carbonate. The first hydration shell around the CaCO(3) pair is found to be very similar to the location of the water molecules surrounding CaCO(3) in ikaite, the hydrated mineral.

  14. Analyzing energy-water exchange dynamics in the Thar desert

    Science.gov (United States)

    Raja, P.; Singh, Nilendu; Srinivas, C. V.; Singhal, Mohit; Chauhan, Pankaj; Singh, Maharaj; Sinha, N. K.

    2017-07-01

    Regions of strong land-atmosphere coupling will be more susceptible to the hydrological impacts in the intensifying hydrological cycle. In this study, micrometeorological experiments were performed to examine the land-atmosphere coupling strength over a heat low region (Thar desert, NW India), known to influence the Indian summer monsoon (ISM). Within the vortex of Thar desert heat low, energy-water exchange and coupling behavior were studied for 4 consecutive years (2011-2014) based on sub-hourly measurements of radiative-convective flux, state parameters and sub-surface thermal profiles using lead-lag analysis between various E-W balance components. Results indicated a strong (0.11-0.35) but variable monsoon season (July-September) land-atmosphere coupling events. Coupling strength declined with time, becomes negative beyond 10-day lag. Evapotranspiration (LE) influences rainfall at the monthly time-scale (20-40 days). Highly correlated monthly rainfall and LE anomalies (r = 0.55, P < 0.001) suggested a large precipitation memory linked to the local land surface state. Sensible heating (SH) during March and April are more strongly (r = 0.6-0.7) correlated to ISM rainfall than heating during May or June (r = 0.16-0.36). Analyses show strong and weak couplings among net radiation (Rn)-vapour pressure deficit (VPD), LE-VPD and Rn-LE switching between energy-limited to water-limited conditions. Consistently, +ve and -ve residual energy [(dE) = (Rn - G) - (SH + LE)] were associated with regional wet and dry spells respectively with a lead of 10-40 days. Dew deposition (18.8-37.9 mm) was found an important component in the annual surface water balance. Strong association of variation of LE and rainfall was found during monsoon at local-scale and with regional-scale LE (MERRA 2D) but with a lag which was more prominent at local-scale than at regional-scale. Higher pre-monsoon LE at local-scale as compared to low and monotonous variation in regional-scale LE led to

  15. The dynamics of water in hydrated white bread investigated using quasielastic neutron scattering

    International Nuclear Information System (INIS)

    Sjoestroem, J; Kargl, F; Fernandez-Alonso, F; Swenson, J

    2007-01-01

    The dynamics of water in fresh and in rehydrated white bread is studied using quasielastic neutron scattering (QENS). A diffusion constant for water in fresh bread, without temperature gradients and with the use of a non-destructive technique, is presented here for the first time. The self-diffusion constant for fresh bread is estimated to be D s = 3.8 x 10 -10 m 2 s -1 and the result agrees well with previous findings for similar systems. It is also suggested that water exhibits a faster dynamics than previously reported in the literature using equilibration of a hydration-level gradient monitored by vibrational spectroscopy. The temperature dependence of the dynamics of low hydration bread is also investigated for T = 280-350 K. The average relaxation time at constant momentum transfer (Q) shows an Arrhenius behavior in the temperature range investigated

  16. Dynamic modeling of stratification for chilled water storage tank

    International Nuclear Information System (INIS)

    Osman, Kahar; Al Khaireed, Syed Muhammad Nasrul; Ariffin, Mohd Kamal; Senawi, Mohd Yusoff

    2008-01-01

    Air conditioning of buildings can be costly and energy consuming. Application of thermal energy storage (TES) reduces cost and energy consumption. The efficiency of the overall operation is affected by storage tank sizing design, which affects thermal stratification of water during charging and discharging processes in TES system. In this study, numerical simulation is used to determine the relationship between tank size and good thermal stratification. Three dimensional simulations with different tank height-to-diameter ratio (HD) and inlet Reynolds number (Re) are investigated. The effect of the number of diffuser holes is also studied. For shallow tanks (low HD) simulations, no acceptable thermocline thickness can be seen for all Re experimented. Partial mixing is observed throughout the process. Medium HD tanks simulations show good thermocline behavior and clear distinction between warm and cold water can be seen. Finally, deep tanks (high HD) show less acceptable thermocline thickness as compared to that of medium HD tanks. From this study, doubling and halving the number of diffuser holes show no significant effect on the thermocline behavior

  17. Dynamics of confined reactive water in smectite clay-zeolite composites.

    Science.gov (United States)

    Pitman, Michael C; van Duin, Adri C T

    2012-02-15

    The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300-647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)(2)·nH(2)O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

  18. Dynamics of the Urban Water-Energy Nexuses of Mumbai and London

    Science.gov (United States)

    De Stercke, S.; Mijic, A.; Buytaert, W.; Chaturvedi, V.

    2016-12-01

    Both in developing as well as industrialized countries, cities are seeing their populations increase as more people concentrate in urban settlements. This burdens existing water and energy systems, which are also increasingly stressed on the supply side due to availability, and policy goals. In addition to the water and energy embedded in the electricity, fuels and water delivered to the city, the linkages in the urban environment itself are important and in magnitude they significantly exceed those upstream in the case of industrialized countries. However, little research has been published on urban water-energy linkages in developing countries. For cities in general, there is also a dearth of studies on the dynamics of these linkages with urban growth and socioeconomic development, and hence of the mutual influence of the urban water and energy systems. System dynamics modeling was used to understand and simulate these dynamics, building on modeling techniques from the water, energy, and urban systems literature. For each of the two characteristically different cities of Mumbai and London a model was constructed and calibrated with data from various public sources and personal interviews. The differences between the two cases are discussed by means of the models. Transition pathways to sustainable cities with respect to water use, energy use and greenhouse gas emissions are illustrated for each city. Furthermore, uncertainties and model sensitivity, and their implications, are presented. Finally, applicability of either or a hybrid of these models to other cities is investigated.

  19. Near-infrared hyperspectral imaging of water evaporation dynamics for early detection of incipient caries.

    Science.gov (United States)

    Usenik, Peter; Bürmen, Miran; Fidler, Aleš; Pernuš, Franjo; Likar, Boštjan

    2014-10-01

    Incipient caries is characterized as demineralization of the tooth enamel reflecting in increased porosity of enamel structure. As a result, the demineralized enamel may contain increased amount of water, and exhibit different water evaporation dynamics than the sound enamel. The objective of this paper is to assess the applicability of water evaporation dynamics of sound and demineralized enamel for detection and quantification of incipient caries using near-infrared hyperspectral imaging. The time lapse of water evaporation from enamel samples with artificial and natural caries lesions of different stages was imaged by a near-infrared hyperspectral imaging system. Partial least squares regression was used to predict the water content from the acquired spectra. The water evaporation dynamics was characterized by a first order logarithmic drying model. The calculated time constants of the logarithmic drying model were used as the discriminative feature. The conducted measurements showed that demineralized enamel contains more water and exhibits significantly faster water evaporation than the sound enamel. By appropriate modelling of the water evaporation process from the enamel surface, the contrast between the sound and demineralized enamel observed in the individual near infrared spectral images can be substantially enhanced. The presented results indicate that near-infrared based prediction of water content combined with an appropriate drying model presents a strong foundation for development of novel diagnostic tools for incipient caries detection. The results of the study enhance the understanding of the water evaporation process from the sound and demineralized enamel and have significant implications for the detection of incipient caries by near-infrared hyperspectral imaging. Copyright © 2014 Elsevier Ltd. All rights reserved.

  20. Dynamic Coupling Analysis of Urbanization and Water Resource Utilization Systems in China

    Directory of Open Access Journals (Sweden)

    Hailiang Ma

    2016-11-01

    Full Text Available While urbanization brings economic and social benefits, it also causes water pollution and other environmental ecological problems. This paper provides a theoretical framework to quantitatively analyze the dynamic relationship between water resource utilization and the process of urbanization. Using data from Jiangsu province, we first construct indices to evaluate urbanization and water resource utilization. We then adopt an entropy model to examine the correlation between urbanization and water resource utilization. In addition, we introduce a dynamic coupling model to analyze and predict the coupling degree between urbanization and water resource utilization. Our analyses show that pairing with rising urbanization during 2002–2014, the overall index of water resource utilization in Jiangsu province has experienced a “decline -rise-decline” trend. Specifically, after the index of water resource utilization reached its lowest point in 2004, it gradually began to rise. Water resource utilization reached its highest value in 2010. The coupling degree between urbanization and water resource utilization was relatively low in 2002 and 2003 varying between −90° and 0°. It has been rising since then. Out-of-sample forecasts indicate that the coupling degree will reach its highest value of 74.799° in 2016, then will start to gradually decline. Jiangsu province was chosen as our studied area because it is one of the selected pilot provinces for China’s economic reform and social development. The analysis of the relationship between provincial water resource utilization and urbanization is essential to the understanding of the dynamic relationship between these two systems. It also serves as an important input for developing national policies for sustainable urbanization and water resource management.

  1. A DYNAMIC APPROACH TO CALCULATE SHADOW PRICES OF WATER RESOURCES FOR NINE MAJOR RIVERS IN CHINA

    Institute of Scientific and Technical Information of China (English)

    Jing HE; Xikang CHEN; Yong SHI

    2006-01-01

    China is experiencing from serious water issues. There are many differences among the Nine Major Rivers basins of China in the construction of dikes, reservoirs, floodgates, flood discharge projects, flood diversion projects, water ecological construction, water conservancy management, etc.The shadow prices of water resources for Nine Major Rivers can provide suggestions to the Chinese government. This article develops a dynamic shadow prices approach based on a multiperiod input-output optimizing model. Unlike previous approaches, the new model is based on the dynamic computable general equilibrium (DCGE) model to solve the problem of marginal long-term prices of water resources.First, definitions and algorithms of DCGE are elaborated. Second, the results of shadow prices of water resources for Nine Major Rivers in 1949-2050 in China using the National Water Conservancy input-holding-output table for Nine Major Rivers in 1999 are listed. A conclusion of this article is that the shadow prices of water resources for Nine Major Rivers are largely based on the extent of scarcity.Selling prices of water resources should be revised via the usage of parameters representing shadow prices.

  2. Wetting kinetics of water nano-droplet containing non-surfactant nanoparticles: A molecular dynamics study

    International Nuclear Information System (INIS)

    Lu, Gui; Hu, Han; Sun, Ying; Duan, Yuanyuan

    2013-01-01

    In this Letter, dynamic wetting of water nano-droplets containing non-surfactant gold nanoparticles on a gold substrate is examined via molecular dynamics simulations. The results show that the addition of non-surfactant nanoparticles hinders the nano-second droplet wetting process, attributed to the increases in both surface tension of the nanofluid and friction between nanofluid and substrate. The droplet wetting kinetics decreases with increasing nanoparticle loading and water-particle interaction energy. The observed wetting suppression and the absence of nanoparticle ordering near the contact line of nano-sized droplets differ from the wetting behaviors reported from nanofluid droplets of micron size or larger

  3. Molecular dynamics study of water molecule diffusion in oil-paper insulation materials

    International Nuclear Information System (INIS)

    Liao Ruijin; Zhu Mengzhao; Yang Lijun; Zhou Xin; Gong Chunyan

    2011-01-01

    Moisture is an important factor that influences the safe operation of transformers. In this study, molecular dynamics was employed to investigate the diffusion behavior of water molecules in the oil-paper insulation materials of transformers. Two oil-cellulose models were built. In the first model, water molecules were initially distributed in oil, and in the second model, water molecules were distributed in cellulose. The non-bonding energies of interaction between water molecules and oil, and between water molecules and cellulose, were calculated by the Dreiding force field. The interaction energy was found to play a dominant role in influencing the equilibrium distribution of water molecules. The radial direction functions of water molecules toward oil and cellulose indicate that the hydrogen bonds between water molecules and cellulose are sufficiently strong to withstand the operating temperature of the transformer. Mean-square displacement analysis of water molecules diffusion suggests that water molecules initially distributed in oil showed anisotropic diffusion; they tended to diffuse toward cellulose. Water molecules initially distributed in cellulose diffused isotropically. This study provides a theoretical contribution for improvements in online monitoring of water in transformers, and for subsequent research on new insulation materials.

  4. Molecular dynamics study of water molecule diffusion in oil-paper insulation materials

    Energy Technology Data Exchange (ETDEWEB)

    Liao Ruijin [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China); Zhu Mengzhao, E-mail: xiaozhupost@163.co [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China); Yang Lijun; Zhou Xin; Gong Chunyan [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China)

    2011-03-01

    Moisture is an important factor that influences the safe operation of transformers. In this study, molecular dynamics was employed to investigate the diffusion behavior of water molecules in the oil-paper insulation materials of transformers. Two oil-cellulose models were built. In the first model, water molecules were initially distributed in oil, and in the second model, water molecules were distributed in cellulose. The non-bonding energies of interaction between water molecules and oil, and between water molecules and cellulose, were calculated by the Dreiding force field. The interaction energy was found to play a dominant role in influencing the equilibrium distribution of water molecules. The radial direction functions of water molecules toward oil and cellulose indicate that the hydrogen bonds between water molecules and cellulose are sufficiently strong to withstand the operating temperature of the transformer. Mean-square displacement analysis of water molecules diffusion suggests that water molecules initially distributed in oil showed anisotropic diffusion; they tended to diffuse toward cellulose. Water molecules initially distributed in cellulose diffused isotropically. This study provides a theoretical contribution for improvements in online monitoring of water in transformers, and for subsequent research on new insulation materials.

  5. Water security, risk, and economic growth: Insights from a dynamical systems model

    Science.gov (United States)

    Dadson, Simon; Hall, Jim W.; Garrick, Dustin; Sadoff, Claudia; Grey, David; Whittington, Dale

    2017-08-01

    Investments in the physical infrastructure, human capital, and institutions needed for water resources management have been noteworthy in the development of most civilizations. These investments affect the economy in two distinct ways: (i) by improving the factor productivity of water in multiple economic sectors, especially those that are water intensive such as agriculture and energy and (ii) by reducing acute and chronic harmful effects of water-related hazards like floods, droughts, and water-related diseases. The need for capital investment to mitigate risks and promote economic growth is widely acknowledged, but prior conceptual work on the relationship between water-related investments and economic growth has focused on the productive and harmful roles of water in the economy independently. Here the two influences are combined using a simple, dynamical systems model of water-related investment, risk, and growth. In cases where initial water security is low, initial investment in water-related assets enables growth. Without such investment, losses due to water-related hazards exert a drag on economic growth and may create a poverty trap. The presence and location of the poverty trap is context-specific and depends on the exposure of productive water-related assets to water-related risk. Exogenous changes in water-related risk can potentially push an economy away from a growth path toward a poverty trap. Our investigation shows that an inverted-U-shaped investment relation between the level of investment in water security and the current level of water security leads to faster rates of growth than the alternatives that we consider here, and that this relation is responsible for the "S"-curve that is posited in the literature. These results illustrate the importance of accounting for environmental and health risks in economic models and offer insights for the design of robust policies for investment in water-related productive assets to manage risk, in the face

  6. Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

    Energy Technology Data Exchange (ETDEWEB)

    Varanasi, S. R., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de; John, A. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Guskova, O. A., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Sommer, J.-U. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Institut für Theoretische Physik, Technische Universität Dresden, Zellescher Weg 17, Dresden D-01069 (Germany)

    2015-06-14

    Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

  7. Femtosecond study of the effects of ions and hydrophobes on the dynamics of water.

    Science.gov (United States)

    van der Post, Sietse T; Tielrooij, Klaas-Jan; Hunger, Johannes; Backus, Ellen H G; Bakker, Huib J

    2013-01-01

    We study the effects of ions and hydrophobic molecular groups on the orientational dynamics of water using THz dielectric relaxation (THz-DR) and polarization-resolved femtosecond infrared (fs-IR) pump-probe spectroscopy. We measure the dynamics of water in solutions of NaI, NaCl, CsCl, guanidinium chloride (GndCl) and tetramethyl guanidinium chloride (TMGndCl) of different the static dipoles of their surrounding water molecules. With fs-IR we find that concentrations. With THz-DR we observe that strongly hydrated cations align the OD groups that form hydrogen bonds to halide anions reorient with two distinct time constants of 2 +/- 0.3 ps and 9 +/- 1 ps. The fast process is assigned to a wobbling motion of the OD group that keeps the hydrogen bond with the anion intact. The amplitude of this wobbling motion depends on the nature of both the anion and the counter cation. The replacement of four of the six hydrogen atoms of the weakly hydrated cation guanidinium by hydrophobic methyl groups leads to an exceptionally strong slowing down of the water dynamics. Hydrophobic groups thus appear to have a much stronger effect on the dynamics of water than ions. These findings give new insights in the mechanism of protein denaturation by GndCl and TMGndCl.

  8. Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

    International Nuclear Information System (INIS)

    Varanasi, S. R.; John, A.; Guskova, O. A.; Sommer, J.-U.

    2015-01-01

    Fullerene C 60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C 60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C 60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique

  9. Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

    International Nuclear Information System (INIS)

    Liu, Jian; Zhang, Zhijun

    2016-01-01

    Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems

  10. Consequences of chirality on the dynamics of a water-soluble supramolecular polymer.

    Science.gov (United States)

    Baker, Matthew B; Albertazzi, Lorenzo; Voets, Ilja K; Leenders, Christianus M A; Palmans, Anja R A; Pavan, Giovanni M; Meijer, E W

    2015-02-20

    The rational design of supramolecular polymers in water is imperative for their widespread use, but the design principles for these systems are not well understood. Herein, we employ a multi-scale (spatial and temporal) approach to differentiate two analogous water-soluble supramolecular polymers: one with and one without a stereogenic methyl. Initially aiming simply to understand the molecular behaviour of these systems in water, we find that while the fibres may look identical, the introduction of homochirality imparts a higher level of internal order to the supramolecular polymer. Although this increased order does not seem to affect the basic dimensions of the supramolecular fibres, the equilibrium dynamics of the polymers differ by almost an order of magnitude. This report represents the first observation of a structure/property relationship with regard to equilibrium dynamics in water-soluble supramolecular polymers.

  11. Consequences of chirality on the dynamics of a water-soluble supramolecular polymer

    Science.gov (United States)

    Baker, Matthew B.; Albertazzi, Lorenzo; Voets, Ilja K.; Leenders, Christianus M. A.; Palmans, Anja R. A.; Pavan, Giovanni M.; Meijer, E. W.

    2015-02-01

    The rational design of supramolecular polymers in water is imperative for their widespread use, but the design principles for these systems are not well understood. Herein, we employ a multi-scale (spatial and temporal) approach to differentiate two analogous water-soluble supramolecular polymers: one with and one without a stereogenic methyl. Initially aiming simply to understand the molecular behaviour of these systems in water, we find that while the fibres may look identical, the introduction of homochirality imparts a higher level of internal order to the supramolecular polymer. Although this increased order does not seem to affect the basic dimensions of the supramolecular fibres, the equilibrium dynamics of the polymers differ by almost an order of magnitude. This report represents the first observation of a structure/property relationship with regard to equilibrium dynamics in water-soluble supramolecular polymers.

  12. Structure and Dynamics of Water on Aqueous Barium Ion and the {001} Barite Surface

    International Nuclear Information System (INIS)

    Stack, Andrew G.; Rustad, James R.

    2007-01-01

    The structure of water and its dynamics affect a number of fundamental properties of an interface. Yet, these properties are often inaccessible experimentally and computational studies including solvent are comparatively few. Here, we estimate the structure and kinetics of water exchange of aqueous barium ions and barium ions within the {001} barite surface using molecular dynamics and the reactive flux method. For the aqueous ion, the Ba-O distance to water in the first hydration shell was found to be 280 pm with a coordination number of 8.3, and the best estimate of the exchange rate constant is 4.8 x 10 9 s -1 , closely matching experimental estimates. For the barite surface, the first shell water distance was 282 pm, with a coordination number of 0.9 and the best estimate of the rate constant for exchange is 1.7 x 10 10 s -1 , 3.5 times faster than that of the aqueous ion.

  13. Characterising Dynamic Instability in High Water-Cut Oil-Water Flows Using High-Resolution Microwave Sensor Signals

    Science.gov (United States)

    Liu, Weixin; Jin, Ningde; Han, Yunfeng; Ma, Jing

    2018-06-01

    In the present study, multi-scale entropy algorithm was used to characterise the complex flow phenomena of turbulent droplets in high water-cut oil-water two-phase flow. First, we compared multi-scale weighted permutation entropy (MWPE), multi-scale approximate entropy (MAE), multi-scale sample entropy (MSE) and multi-scale complexity measure (MCM) for typical nonlinear systems. The results show that MWPE presents satisfied variability with scale and anti-noise ability. Accordingly, we conducted an experiment of vertical upward oil-water two-phase flow with high water-cut and collected the signals of a high-resolution microwave resonant sensor, based on which two indexes, the entropy rate and mean value of MWPE, were extracted. Besides, the effects of total flow rate and water-cut on these two indexes were analysed. Our researches show that MWPE is an effective method to uncover the dynamic instability of oil-water two-phase flow with high water-cut.

  14. Power-law Growth and Punctuated Equilibrium Dynamics in Water Resources Systems

    Science.gov (United States)

    Parolari, A.; Katul, G. G.; Porporato, A. M.

    2015-12-01

    The global rise in population-driven water scarcity and recent appreciation of strong dynamic coupling between human and natural systems has called for new approaches to predict the future sustainability of regional and global water resources systems. The dynamics of coupled human-water systems are driven by a complex set of social, environmental, and technological factors. Present projections of water resources systems range from a finite carrying capacity regulated by accessible freshwater, or `peak renewable water,' to punctuated evolution with new supplied and improved efficiency gained from technological and social innovation. However, these projections have yet to be quantified from observations or in a comprehensive theoretical framework. Using data on global water withdrawals and storage capacity of regional water supply systems, non-trivial dynamics are identified in water resources systems development over time, including power-law growth and punctuated equilibria. Two models are introduced to explain this behavior: (1) a delay differential equation and (2) a power-law with log-periodic oscillations, both of which rely on past conditions (or system memory) to describe the present rate of growth in the system. In addition, extension of the first model demonstrates how system delays and punctuated equilibria can emerge from coupling between human population growth and associated resource demands. Lastly, anecdotal evidence is used to demonstrate the likelihood of power-law growth in global water use from the agricultural revolution 3000 BC to the present. In a practical sense, the presence of these patterns in models with delayed oscillations suggests that current decision-making related to water resources development results from the historical accumulation of resource use decisions, technological and social changes, and their consequences.

  15. Exploring the dynamics of water innovation: Foundations for water innovation studies

    NARCIS (Netherlands)

    Wehn, U.; Montalvo, C.

    2018-01-01

    The urgent need for innovation to address multifaceted and intertwined water-related challenges is becoming increasingly clear, acknowledged and responded to with cumulating sources and amounts of funding. Nevertheless, the water sector has been claimed to be less innovative than other sectors. This

  16. Dynamics of controlled release systems based on water-in-water emulsions: A general theory

    NARCIS (Netherlands)

    Sagis, L.M.C.

    2008-01-01

    Phase-separated biopolymer solutions, and aqueous dispersions of hydrogel beads, liposomes, polymersomes, aqueous polymer microcapsules, and colloidosomes are all examples of water-in-water emulsions. These systems can be used for encapsulation and controlled release purposes, in for example food or

  17. System Dynamics Approach for Critical Infrastructure and Decision Support. A Model for a Potable Water System.

    Science.gov (United States)

    Pasqualini, D.; Witkowski, M.

    2005-12-01

    The Critical Infrastructure Protection / Decision Support System (CIP/DSS) project, supported by the Science and Technology Office, has been developing a risk-informed Decision Support System that provides insights for making critical infrastructure protection decisions. The system considers seventeen different Department of Homeland Security defined Critical Infrastructures (potable water system, telecommunications, public health, economics, etc.) and their primary interdependencies. These infrastructures have been modeling in one model called CIP/DSS Metropolitan Model. The modeling approach used is a system dynamics modeling approach. System dynamics modeling combines control theory and the nonlinear dynamics theory, which is defined by a set of coupled differential equations, which seeks to explain how the structure of a given system determines its behavior. In this poster we present a system dynamics model for one of the seventeen critical infrastructures, a generic metropolitan potable water system (MPWS). Three are the goals: 1) to gain a better understanding of the MPWS infrastructure; 2) to identify improvements that would help protect MPWS; and 3) to understand the consequences, interdependencies, and impacts, when perturbations occur to the system. The model represents raw water sources, the metropolitan water treatment process, storage of treated water, damage and repair to the MPWS, distribution of water, and end user demand, but does not explicitly represent the detailed network topology of an actual MPWS. The MPWS model is dependent upon inputs from the metropolitan population, energy, telecommunication, public health, and transportation models as well as the national water and transportation models. We present modeling results and sensitivity analysis indicating critical choke points, negative and positive feedback loops in the system. A general scenario is also analyzed where the potable water system responds to a generic disruption.

  18. Modeling of Soil Water and Salt Dynamics and Its Effects on Root Water Uptake in Heihe Arid Wetland, Gansu, China

    Directory of Open Access Journals (Sweden)

    Huijie Li

    2015-05-01

    Full Text Available In the Heihe River basin, China, increased salinity and water shortages present serious threats to the sustainability of arid wetlands. It is critical to understand the interactions between soil water and salts (from saline shallow groundwater and the river and their effects on plant growth under the influence of shallow groundwater and irrigation. In this study, the Hydrus-1D model was used in an arid wetland of the Middle Heihe River to investigate the effects of the dynamics of soil water, soil salinization, and depth to water table (DWT as well as groundwater salinity on Chinese tamarisk root water uptake. The modeled soil water and electrical conductivity of soil solution (ECsw are in good agreement with the observations, as indicated by RMSE values (0.031 and 0.046 cm3·cm−3 for soil water content, 0.037 and 0.035 dS·m−1 for ECsw, during the model calibration and validation periods, respectively. The calibrated model was used in scenario analyses considering different DWTs, salinity levels and the introduction of preseason irrigation. The results showed that (I Chinese tamarisk root distribution was greatly affected by soil water and salt distribution in the soil profile, with about 73.8% of the roots being distributed in the 20–60 cm layer; (II root water uptake accounted for 91.0% of the potential maximal value when water stress was considered, and for 41.6% when both water and salt stress were considered; (III root water uptake was very sensitive to fluctuations of the water table, and was greatly reduced when the DWT was either dropped or raised 60% of the 2012 reference depth; (IV arid wetland vegetation exhibited a high level of groundwater dependence even though shallow groundwater resulted in increased soil salinization and (V preseason irrigation could effectively increase root water uptake by leaching salts from the root zone. We concluded that a suitable water table and groundwater salinity coupled with proper irrigation

  19. The influence of stony soil properties on water dynamics modeled by the HYDRUS model

    Directory of Open Access Journals (Sweden)

    Hlaváčiková Hana

    2018-06-01

    Full Text Available Stony soils are composed of two fractions (rock fragments and fine soil with different hydrophysical characteristics. Although stony soils are abundant in many catchments, their properties are still not well understood. This manuscript presents an application of the simple methodology for deriving water retention properties of stony soils, taking into account a correction for the soil stoniness. Variations in the water retention of the fine soil fraction and its impact on both the soil water storage and the bottom boundary fluxes are studied as well. The deterministic water flow model HYDRUS-1D is used in the study. The results indicate that the presence of rock fragments in a moderate-to-high stony soil can decrease the soil water storage by 23% or more and affect the soil water dynamics. Simulated bottom fluxes increased or decreased faster, and their maxima during the wet period were larger in the stony soil compared to the non-stony one.

  20. Dynamical Models of Interactions between Herds Forage and Water Resources in Sahelian Region

    Directory of Open Access Journals (Sweden)

    Jean Jules Tewa

    2014-01-01

    Full Text Available Optimal foraging is one of the capital topics nowadays in Sahelian region. The vast majority of feed consumed by ruminants in Sahelian region is still formed by natural pastures. Pastoral constraints are the high variability of available forage and drinking water in space and especially in time (highly seasonal, interannual variability and the scarcity of water resources. The mobility is the main functional and opportunistic adaptation to these constraints. Our goal in this paper is to formalize two dynamical models for interactions between a herd of domesticate animals, forage resources, and water resources inside a given Sahelian area, in order to confirm, explain, and predict by mathematical models some observations about pastoralism in Sahelian region. These models in some contexts can be similar to predator-prey models as forage and water resources can be considered as preys and herd’s animals as predators. These models exhibit very rich dynamics, since it predicts abrupt changes in consumer behaviour and disponibility of forage or water resources. The dynamics exhibits a possible coexistence between herd, resources, and water with alternative peaks in their trajectories.

  1. Dynamic Behaviour and Seismic Response of Ground Supported Cylindrical Water Tanks

    Science.gov (United States)

    Asha, Joseph; Glory, Joseph

    2018-05-01

    Liquid storage tank such as in water distribution systems, petroleum plants etc., constitute a vital component of life line systems. Reducing earthquake effects on liquid storage tanks, to minimize the environmental and economic impact of these effects, have always been an important engineering concern. In this paper, the dynamic behavior of cylindrical ground supported concrete water tanks with different aspect ratios is investigated using finite element software ANSYS. The natural frequencies and modal responses are obtained for impulsive and convective modes of vibration. The natural frequency of vibration of the tank is observed to be the lowest at maximum water depth. The fundamental impulsive frequency increases as water level reduces and for water level less than 1/3 of tank height, there is significantly no change in impulsive frequency. The effect of wall flexibility on dynamic behavior of the tank is investigated by performing the modal analysis of flexible and rigid tanks. For a partially filled tank, the results of the present study are of significant relevance. The response of the tank to the transient loading as horizontal ground motion of El Centro earthquake is studied for various water heights. As the height of water on the tank increases, the ultimate maximum seismic response parameters are also observed to be increased. The location of maximum hoop stress varies in accordance with the variations in input ground motion and water fill condition whereas shear and bending moment are maximum at the base.

  2. Two dimensional finite element modelling for dynamic water diffusion through stratum corneum.

    Science.gov (United States)

    Xiao, Perry; Imhof, Robert E

    2012-10-01

    Solvents penetration through in vivo human stratum corneum (SC) has always been an interesting research area for trans-dermal drug delivery studies, and the importance of intercellular routes (diffuse in between corneocytes) and transcellular routes (diffuse through corneocytes) during diffusion is often debatable. In this paper, we have developed a two dimensional finite element model to simulate the dynamic water diffusion through the SC. It is based on the brick-and-mortar model, with brick represents corneocytes and mortar represents lipids, respectively. It simulates the dynamic water diffusion process through the SC from pre-defined initial conditions and boundary conditions. Although the simulation is based on water diffusions, the principles can also be applied to the diffusions of other topical applied substances. The simulation results show that both intercellular routes and transcellular routes are important for water diffusion. Although intercellular routes have higher flux rates, most of the water still diffuse through transcellular routes because of the high cross area ratio of corneocytes and lipids. The diffusion water flux, or trans-epidermal water loss (TEWL), is reversely proportional to corneocyte size, i.e. the larger the corneocyte size, the lower the TEWL, and vice versa. There is also an effect of the SC thickness, external air conditions and diffusion coefficients on the water diffusion through SC on the resulting TEWL. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Spatiotemporal dynamics of spring and stream water chemistry in a high-mountain area

    International Nuclear Information System (INIS)

    Zelazny, Miroslaw; Astel, Aleksander; Wolanin, Anna; Malek, Stanislaw

    2011-01-01

    The present study deals with the application of the self-organizing map (SOM) technique in the exploration of spatiotemporal dynamics of spring and stream water samples collected in the Chocholowski Stream Basin located in the Tatra Mountains (Poland). The SOM-based classification helped to uncover relationships between physical and chemical parameters of water samples and factors determining the quality of water in the studied high-mountain area. In the upper part of the Chocholowski Stream Basin, located on the top of the crystalline core of the Tatras, concentrations of the majority of ionic substances were the lowest due to limited leaching. Significantly higher concentration of ionic substances was detected in spring and stream samples draining sedimentary rocks. The influence of karst-type springs on the quality of stream water was also demonstrated. - Highlights: → We use SOM approach to explore physiochemical data for mountain waters. → Geologic structure and hydrological events impact water chemistry. → Limited leaching, typical of crystalline core, reflects in low water mineralization. → Sedimentary rocks are susceptible for leaching. → Eutrophication has not been shown to be a threat in the Chocholowska Valley. - Spatiotemporal dynamics of spring and stream water chemistry in unique high-mountain area was evaluated by the self-organizing map technique.

  4. Dynamics of the water dimer + nitric oxide collision

    Energy Technology Data Exchange (ETDEWEB)

    Ree, Jong Baik [Dept. of Chemistry Education, Chonnam National University, Gwangju (Korea, Republic of); Kim, Yoo Hang [Dept. of Chemistry, Inha University, Incheon (Korea, Republic of); Shin, Hyung Kyu [Dept. of Chemistry, University of Nevada, Nevada (Korea, Republic of)

    2017-02-15

    Collision-induced intermolecular energy transfer and intramolecular vibrational redistribution in the collision of a water dimer and nitric oxide are studied by use of quasiclassical procedures. Intermolecular energy flow is shown to occur mainly through a direct-mode mechanism transferring relatively large amounts in strong collisions. About a quarter of the energy initially deposited in the dimer transfers to the ground state NO, while the rest redistributes among internal motions of the collision system. The main portion of initial energy deposited in the dimer redistributes in the stretches of the donor monomer through the 1:1 resonance followed by in the bend through the 1:2 resonance. Energy transfer from the excited NO to the ground-state dimer is equally efficient, transferring more than half the initial excitation to the donor monomer, the efficiency that is attributed to the internal modes operating as energy reservoirs. The hydrogen bond shares about 15% of the initial excitation stored in both dimer-to-NO and NO-to-dimer processes as a result of strong coupling of the hydrogen bond with the proton-donor OH bond of the monomer. A small fraction of collisions proceeds through a complex-mode mechanism and lead to NO dissociation, the dissociated O atom showing a propensity to form a new hydrogen bond.

  5. Structural Interpretation of the Large Slowdown of Water Dynamics at Stacked Phospholipid Membranes for Decreasing Hydration Level: All-Atom Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Carles Calero

    2016-04-01

    Full Text Available Hydration water determines the stability and function of phospholipid membranes as well as the interaction of membranes with other molecules. Experiments and simulations have shown that water dynamics slows down dramatically as the hydration decreases, suggesting that the interfacial water that dominates the average dynamics at low hydration is slower than water away from the membrane. Here, based on all-atom molecular dynamics simulations, we provide an interpretation of the slowdown of interfacial water in terms of the structure and dynamics of water–water and water–lipid hydrogen bonds (HBs. We calculate the rotational and translational slowdown of the dynamics of water confined in stacked phospholipid membranes at different levels of hydration, from completely hydrated to poorly hydrated membranes. For all hydrations, we analyze the distribution of HBs and find that water–lipids HBs last longer than water–water HBs and that at low hydration most of the water is in the interior of the membrane. We also show that water–water HBs become more persistent as the hydration is lowered. We attribute this effect (i to HBs between water molecules that form, in turn, persistent HBs with lipids; (ii to the hindering of the H-bonding switching between water molecules due to the lower water density at the interface; and (iii to the higher probability of water–lipid HBs as the hydration decreases. Our interpretation of the large dynamic slowdown in water under dehydration is potentially relevant in understanding membrane biophysics at different hydration levels.

  6. A dynamic water accounting framework based on marginal resource opportunity cost

    Science.gov (United States)

    Tilmant, A.; Marques, G.; Mohamed, Y.

    2015-03-01

    Many river basins throughout the world are increasingly under pressure as water demands keep rising due to population growth, industrialization, urbanization and rising living standards. In the past, the typical answer to meet those demands focused on the supply side and involved the construction of hydraulic infrastructures to capture more water from surface water bodies and from aquifers. As river basins have become more and more developed, downstream water users and ecosystems have become increasingly dependent on the management actions taken by upstream users. The increased interconnectedness between water users, aquatic ecosystems and the built environment is further compounded by climate change and its impact on the water cycle. Those pressures mean that it has become increasingly important to measure and account for changes in water fluxes and their corresponding economic value as they progress throughout the river system. Such basin water accounting should provide policy makers with important information regarding the relative contribution of each water user, infrastructure and management decision to the overall economic value of the river basin. This paper presents a dynamic water accounting approach whereby the entire river basin is considered as a value chain with multiple services including production and storage. Water users and reservoir operators are considered as economic agents who can exchange water with their hydraulic neighbors at a price corresponding to the marginal value of water. Effective water accounting is made possible by keeping track of all water fluxes and their corresponding hypothetical transactions using the results of a hydro-economic model. The proposed approach is illustrated with the Eastern Nile River basin in Africa.

  7. Evaluation of surface water dynamics for water-food security in seasonal wetlands, north-central Namibia

    Directory of Open Access Journals (Sweden)

    T. Hiyama

    2014-09-01

    Full Text Available Agricultural use of wetlands is important for food security in various regions. However, land-use changes in wetland areas could alter the water cycle and the ecosystem. To conserve the water environments of wetlands, care is needed when introducing new cropping systems. This study is the first attempt to evaluate the water dynamics in the case of the introduction of rice-millet mixed-cropping systems to the Cuvelai system seasonal wetlands (CSSWs in north-central Namibia. We first investigated seasonal changes in surface water coverage by using satellite remote sensing data. We also assessed the effect of the introduction of rice-millet mixed-cropping systems on evapotranspiration in the CSSWs region. For the former investigation, we used MODIS and AMSR-E satellite remote sensing data. These data showed that at the beginning of the wet season, surface water appears from the southern (lower part and then expands to the northern (higher part of the CSSWs. For the latter investigation, we used data obtained by the classical Bowen ratio-energy balance (BREB method at an experimental field site established in September 2012 on the Ogongo campus, University of Namibia. This analysis showed the importance of water and vegetation conditions when introducing mixed-cropping to the region.

  8. Using Stochastic Dynamic Programming to Support Water Resources Management in the Ziya River Basin, China

    DEFF Research Database (Denmark)

    Davidsen, Claus; Cardenal, Silvio Javier Pereira; Liu, Suxia

    2015-01-01

    of stochastic dynamic programming, to optimize water resources management in the Ziya River basin. Natural runoff from the upper basin was estimated with a rainfall-runoff model autocalibrated using in situ measured discharge. The runoff serial correlation was described by a Markov chain and used as input...

  9. Molecular dynamics simulations of water on a hydrophilic silica surface at high air pressures

    DEFF Research Database (Denmark)

    Zambrano, H.A.; Walther, Jens Honore; Jaffe, R.L.

    2014-01-01

    Wepresent a force field forMolecular Dynamics (MD) simulations ofwater and air in contactwith an amorphous silica surface. We calibrate the interactions of each species present in the systemusing dedicated criteria such as the contact angle of a water droplet on a silica surface, and the solubility...

  10. Dynamics of biofilm formation in a model drinking water distribution system

    DEFF Research Database (Denmark)

    Boe-Hansen, Rasmus; Albrechtsen, Hans-Jørgen; Arvin, Erik

    2002-01-01

    The dynamics of biofilm formation in non-chlorinated groundwater-based drinking water was studied in a model distribution system. The formation of biofilm was closely monitored for a period of 522 days by total bacterial counts (AODC), heterotrophic plate counts (R2A media), and ATP content...

  11. Cosurfactants lower surface tension of the diglyceride/water interface : A molecular dynamics study

    NARCIS (Netherlands)

    vanBuuren, AR; Tieleman, DP; deVlieg, J; Berendsen, HJC

    1996-01-01

    We performed molecular dynamics (MD) simulations of bulk 1,2-dilauroyl-sn-glycerol (DLG) systems in contact with a water layer. In the DLG oil phase cosurfactants were placed with increasing concentration: 1-monolauroyl-sn-glycerol (1MG), 2-monolauroylglycerol (2MG), and dodecanoic acid (FA, fatty

  12. Water and nitrogen dynamics in rotational woodlots of five tree species in western Tanzania

    NARCIS (Netherlands)

    Nyadzi, G.I.; Janssen, B.H.; Otsyina, R.M.; Booltink, H.W.G.; Ong, C.K.; Oenema, O.

    2003-01-01

    The objective of this study was to compare the effects of woodlots of five tree species, continuous maize (Zea mays L.) and natural fallow on soil water and nitrogen dynamics in western Tanzania. The tree species evaluated were Acacia crassicarpa (A. Cunn. ex Benth.), Acacia julifera ( Berth.),

  13. Ab initio molecular dynamics approach to a quantitative description of ion pairing in water

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Maršálek, Ondřej; Schmidt, B.; Jungwirth, Pavel

    2013-01-01

    Roč. 4, č. 23 (2013), s. 4177-4181 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ion pairing * charge transfer * water * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.687, year: 2013

  14. Dynamics of water and nutrients for potted plants induced by flooded bench fertigation : experiments and simulation

    NARCIS (Netherlands)

    Otten, W.

    1994-01-01

    Dynamics of water and nutrients as affected by physical and chemical characteristics of a substrate, fertigation method and schedule, and plant uptake were studied for a flooded bench fertigation system for potted plants, through a detailed experimental study of the root environment and a

  15. Molecular dynamics stimulations to study laser dye aggregation in water (comparison with experiments)

    International Nuclear Information System (INIS)

    Dare-Doyen, St.; Doizi, D.

    2000-01-01

    A laser facility consists of dye laser chains where the active medium is composed of fluorescent dyes dissolved in ethanol. The use of water as a solvent would offer two major advantages: greater safety of the laser facility by drastically reducing fire risks, easier design of the laser beam correcting devices required at the end of the dye laser chains, thanks to the properties of water. Unfortunately, laser dyes exhibit poor optical properties in water, due to the formation of dye aggregates. Molecular dynamics simulations were used to study and develop means to prevent this behavior between two charged species. The results were compared with NMR (Nuclear Magnetic Resonance) experiments

  16. Understanding flocculation mechanism of graphene oxide for organic dyes from water: Experimental and molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Jun Liu

    2015-11-01

    Full Text Available Flocculation treatment processes play an important role in water and wastewater pretreatment. Here we investigate experimentally and theoretically the possibility of using graphene oxide (GO as a flocculant to remove methylene blue (MB from water. Experimental results show that GO can remove almost all MB from aqueous solutions at its optimal dosages and molecular dynamics simulations indicate that MB cations quickly congregate around GO in water. Furthermore, PIXEL energy contribution analysis reveals that most of the strong interactions between GO and MB are of a van der Waals (London dispersion character. These results offer new insights for shedding light on the molecular mechanism of interaction between GO and organic pollutants.

  17. Dynamics of large-diameter water pipes in hydroelectric power plants

    Science.gov (United States)

    Pavić, G.; Chevillotte, F.; Heraud, J.

    2017-04-01

    An outline is made of physical behaviour of water - filled large pipes. The fluid-wall coupling, the key factor governing the pipe dynamics, is discussed in some detail. Different circumferential pipe modes and the associated cut-on frequencies are addressed from a theoretical as well as practical point of view. Major attention is paid to the breathing mode in view of its importance regarding main dynamic phenomena, such as water hammer. Selected measurement results done at EDF are presented to demonstrate how an external, non-intrusive sensor can detect pressure pulsations of the breathing mode in a pressure pipe. Differences in the pressure measurement using intrusive and non-intrusive sensors reveal the full complexity of large-diameter pipe dynamics.

  18. The northern tidal dynamic of Aceh waters: A 3D numerical model

    Science.gov (United States)

    Irham, M.; Miswar, E.; Ilhamsyah, Y.; Setiawan, I.

    2018-05-01

    The northern tidal dynamic of Aceh waters studied by employing three-dimensional (3D) numerical hydrodynamic model. The purpose of this study is to understand the phenomena and the characteristic of the northern tidal dynamic of Aceh waters. The research used the explicit-splitting scheme numerical model of Navier-Stokes formulation. The result displays that the vertical rotation of flow movement (vertical eddy) at a depth of 15 to 25 meter eastern part of the study area. Hence, the result also informs that the current circulation identically to the upwelling in the western region of Aceh during the wet season and vice versa. However, during the transitional season, the flow circulation depends on how the tidal dynamic occurs in the area.

  19. Experimental, Numerical, and Analytical Slosh Dynamics of Water and Liquid Nitrogen in a Spherical Tank

    Science.gov (United States)

    Storey, Jedediah Morse

    2016-01-01

    Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecraft's mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many experimental and numerical studies of water slosh have been conducted. However, slosh data for cryogenic liquids is lacking. Water and cryogenic liquid nitrogen are used in various ground-based tests with a spherical tank to characterize damping, slosh mode frequencies, and slosh forces. A single ring baffle is installed in the tank for some of the tests. Analytical models for slosh modes, slosh forces, and baffle damping are constructed based on prior work. Select experiments are simulated using a commercial CFD software, and the numerical results are compared to the analytical and experimental results for the purposes of validation and methodology-improvement.

  20. Microbial Species Diversity, Community Dynamics, and Metabolite Kinetics of Water Kefir Fermentation

    Science.gov (United States)

    Laureys, David

    2014-01-01

    Water kefir is a sour, alcoholic, and fruity fermented beverage of which the fermentation is started with water kefir grains. These water kefir grains consist of polysaccharide and contain the microorganisms responsible for the water kefir fermentation. In this work, a water kefir fermentation process was followed as a function of time during 192 h to unravel the community dynamics, the species diversity, and the kinetics of substrate consumption and metabolite production. The majority of the water kefir ecosystem was found to be present on the water kefir grains. The most important microbial species present were Lactobacillus casei/paracasei, Lactobacillus harbinensis, Lactobacillus hilgardii, Bifidobacterium psychraerophilum/crudilactis, Saccharomyces cerevisiae, and Dekkera bruxellensis. The microbial species diversities in the water kefir liquor and on the water kefir grains were similar and remained stable during the whole fermentation process. The major substrate, sucrose, was completely converted after 24 h of fermentation, which coincided with the production of the major part of the water kefir grain polysaccharide. The main metabolites of the fermentation were ethanol and lactic acid. Glycerol, acetic acid, and mannitol were produced in low concentrations. The major part of these metabolites was produced during the first 72 h of fermentation, during which the pH decreased from 4.26 to 3.45. The most prevalent volatile aroma compounds were ethyl acetate, isoamyl acetate, ethyl hexanoate, ethyl octanoate, and ethyl decanoate, which might be of significance with respect to the aroma of the end product. PMID:24532061

  1. Microbial species diversity, community dynamics, and metabolite kinetics of water kefir fermentation.

    Science.gov (United States)

    Laureys, David; De Vuyst, Luc

    2014-04-01

    Water kefir is a sour, alcoholic, and fruity fermented beverage of which the fermentation is started with water kefir grains. These water kefir grains consist of polysaccharide and contain the microorganisms responsible for the water kefir fermentation. In this work, a water kefir fermentation process was followed as a function of time during 192 h to unravel the community dynamics, the species diversity, and the kinetics of substrate consumption and metabolite production. The majority of the water kefir ecosystem was found to be present on the water kefir grains. The most important microbial species present were Lactobacillus casei/paracasei, Lactobacillus harbinensis, Lactobacillus hilgardii, Bifidobacterium psychraerophilum/crudilactis, Saccharomyces cerevisiae, and Dekkera bruxellensis. The microbial species diversities in the water kefir liquor and on the water kefir grains were similar and remained stable during the whole fermentation process. The major substrate, sucrose, was completely converted after 24 h of fermentation, which coincided with the production of the major part of the water kefir grain polysaccharide. The main metabolites of the fermentation were ethanol and lactic acid. Glycerol, acetic acid, and mannitol were produced in low concentrations. The major part of these metabolites was produced during the first 72 h of fermentation, during which the pH decreased from 4.26 to 3.45. The most prevalent volatile aroma compounds were ethyl acetate, isoamyl acetate, ethyl hexanoate, ethyl octanoate, and ethyl decanoate, which might be of significance with respect to the aroma of the end product.

  2. Bioluminescence in a complex coastal environment: 1. Temporal dynamics of nighttime water-leaving radiance

    Science.gov (United States)

    Moline, Mark A.; Oliver, Matthew J.; Mobley, Curtis D.; Sundman, Lydia; Bensky, Thomas; Bergmann, Trisha; Bissett, W. Paul; Case, James; Raymond, Erika H.; Schofield, Oscar M. E.

    2007-11-01

    Nighttime water-leaving radiance is a function of the depth-dependent distribution of both the in situ bioluminescence emissions and the absorption and scattering properties of the water. The vertical distributions of these parameters were used as inputs for a modified one-dimensional radiative transfer model to solve for spectral bioluminescence water-leaving radiance from prescribed depths of the water column. Variation in the water-leaving radiance was consistent with local episodic physical forcing events, with tidal forcing, terrestrial runoff, particulate accumulation, and biological responses influencing the shorter timescale dynamics. There was a >90 nm shift in the peak water-leaving radiance from blue (˜474 nm) to green as light propagated to the surface. In addition to clues in ecosystem responses to physical forcing, the temporal dynamics in intensity and spectral quality of water-leaving radiance provide suitable ranges for assessing detection. This may provide the information needed to estimate the depth of internal light sources in the ocean, which is discussed in part 2 of this paper.

  3. On the structure and dynamics of water associated with single-supported zwitterionic and anionic membranes

    DEFF Research Database (Denmark)

    Miskowiec, A.; Buck, Z. N.; Hansen, Flemming Yssing

    2017-01-01

    We have used high-resolution quasielastic neutron scattering (QENS) to investigate the dynamics of water molecules (time scale of motion similar to ∼10-11- 10-9 s) in proximity to single-supported bilayers of the zwitterionic lipid DMPC (1,2-dimyristoyl-sn-glycero-3-phosphorylcholine) and the ani......We have used high-resolution quasielastic neutron scattering (QENS) to investigate the dynamics of water molecules (time scale of motion similar to ∼10-11- 10-9 s) in proximity to single-supported bilayers of the zwitterionic lipid DMPC (1,2-dimyristoyl-sn-glycero-3-phosphorylcholine......) and the anionic lipid DMPG (1,2-dimyristoyl-sn-glycero-3-phosphoglycerol) in the temperature range 160-295 K. For both membranes, the temperature dependence of the intensity of neutrons scattered elastically and incoherently from these samples indicates a series of freezing/melting transitions...... the membrane and two types of confined water in closer proximity to the lipids. Specifically, we propose a water type termed "confined 2" located within and just above the lipid head groups of the membrane and confined 1 water that lies between the bulk-like and confined 2 water. Confined 1 water is only...

  4. Analysis of shallow-groundwater dynamic responses to water supply change in the Haihe River plain

    Science.gov (United States)

    Lin, Z.; Lin, W.; Pengfei, L.

    2015-05-01

    When the middle route of the South-to-North Water Diversion Project is completed, the water supply pattern of the Haihe River plain in North China will change significantly due to the replenishment of water sources and groundwater-exploitation control. The water-cycle-simulation model - MODCYCLE, has been used in simulating the groundwater dynamic balance for 2001-2010. Then different schemes of water supply in 2020 and 2030 were set up to quantitatively simulate the shallow-groundwater dynamic responses in the future. The results show that the total shallow-groundwater recharge is mainly raised by the increases in precipitation infiltration and surface-water irrigation infiltration. Meanwhile, the decrease of groundwater withdrawal contributes to reduce the total discharge. The recharge-discharge structure of local groundwater was still in a negative balance but improved gradually. The shallow-groundwater level in most parts was still falling before 2030, but more slowly. This study can benefit the rational exploitation of water resources in the Haihe River plain.

  5. Molecular Structure and Dynamics of Water on Pristine and Strained Phosphorene: Wetting and Diffusion at Nanoscale.

    Science.gov (United States)

    Zhang, Wei; Ye, Chao; Hong, Linbi; Yang, Zaixing; Zhou, Ruhong

    2016-12-06

    Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, has emerged as a promising material for biomedical applications with great potential. Nonetheless, understanding the wetting and diffusive properties of bio-fluids on phosphorene which are of fundamental importance to these applications remains elusive. In this work, using molecular dynamics (MD) simulations, we investigated the structural and dynamic properties of water on both pristine and strained phosphorene. Our simulations indicate that the diffusion of water molecules on the phosphorene surface is anisotropic, with strain-enhanced diffusion clearly present, which arises from strain-induced smoothing of the energy landscape. The contact angle of water droplet on phosphorene exhibits a non-monotonic variation with the transverse strain. The structure of water on transverse stretched phosphorene is demonstrated to be different from that on longitudinal stretched phosphorene. Moreover, the contact angle of water on strained phosphorene is proportional to the quotient of the longitudinal and transverse diffusion coefficients of the interfacial water. These findings thereby offer helpful insights into the mechanism of the wetting and transport of water at nanoscale, and provide a better foundation for future biomedical applications of phosphorene.

  6. Optimal dynamic water allocation: Irrigation extractions and environmental tradeoffs in the Murray River, Australia

    Science.gov (United States)

    Grafton, R. Quentin; Chu, Hoang Long; Stewardson, Michael; Kompas, Tom

    2011-12-01

    A key challenge in managing semiarid basins, such as in the Murray-Darling in Australia, is to balance the trade-offs between the net benefits of allocating water for irrigated agriculture, and other uses, versus the costs of reduced surface flows for the environment. Typically, water planners do not have the tools to optimally and dynamically allocate water among competing uses. We address this problem by developing a general stochastic, dynamic programming model with four state variables (the drought status, the current weather, weather correlation, and current storage) and two controls (environmental release and irrigation allocation) to optimally allocate water between extractions and in situ uses. The model is calibrated to Australia's Murray River that generates: (1) a robust qualitative result that "pulse" or artificial flood events are an optimal way to deliver environmental flows over and above conveyance of base flows; (2) from 2001 to 2009 a water reallocation that would have given less to irrigated agriculture and more to environmental flows would have generated between half a billion and over 3 billion U.S. dollars in overall economic benefits; and (3) water markets increase optimal environmental releases by reducing the losses associated with reduced water diversions.

  7. Dynamics of water molecules in the active-site cavity of human cytochromes P450

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Rod, Thomas Holm; Olsen, Lars

    2007-01-01

    We have studied the dynamics of water molecules in six crystal structures of four human cytochromes P450, 2A6, 2C8, 2C9, and 3A4, with molecular dynamics simulations. In the crystal structures, only a few water molecules are seen and the reported sizes of the active-site cavity vary a lot....... In the simulations, the cavities are completely filled with water molecules, although with approximately 20% lower density than in bulk water. The 2A6 protein differs from the other three in that it has a very small cavity with only two water molecules and no exchange with the surroundings. The other three proteins...... channels, through which there is a quite frequent exchange of water molecules (one molecule is exchanged every 30-200 ps), except in 2A6. Most of the channels are observed also in the crystal structures, but two to three channels in each protein open only during the simulations. There are no water...

  8. Influence of vegetation dynamic modeling on the allocation of green and blue waters

    Science.gov (United States)

    Ruiz-Pérez, Guiomar; Francés, Félix

    2015-04-01

    The long history of the Mediterranean region is dominated by the interactions and co-evolution between man and its natural environment. It is important to consider that the Mediterranean region is recurrently or permanently confronted with the scarcity of the water. The issue of climate change is (and will be) aggravating this situation. This raises the question of a loss of services that ecosystems provide to human and also the amount of available water to be used by vegetation. The question of the water cycle, therefore, should be considered in an integrated manner by taking into account both blue water (water in liquid form used for the human needs or which flows into the oceans) and green water (water having the vapor for resulting from evaporation and transpiration processes). In spite of this, traditionally, very few hydrological models have incorporated the vegetation dynamic as a state variable. In fact, most of them are able to represent fairly well the observed discharge, but usually including the vegetation as a static parameter. However, in the last decade, the number of hydrological models which explicitly take into account the vegetation development as a state variable has increased substantially. In this work, we want to analyze if it is really necessary to use a dynamic vegetation model to quantify adequately the distribution of water into blue and green water. The study site is located in the Public Forest Monte de la Hunde y Palomeras (Spain). The vegetation in the study area is dominated by Aleppo pine of high tree density with scant presence of other species. Two different daily models were applied (with static and dynamic vegetation representation respectively) in three different scenarios: dry year (2005), normal year (2008) and wet year (2010). The static vegetation model simulates the evapotranspiration considering the vegetation as a stationary parameter. Contrarily, the dynamic vegetation model connects the hydrological model with a

  9. Variation of Pore Water Pressure in Tailing Sand under Dynamic Loading

    Directory of Open Access Journals (Sweden)

    Jia-xu Jin

    2018-01-01

    Full Text Available Intense vibration affects the pore water pressure in a tailing dam, with the tendency to induce dam liquefaction. In this study, experiments were performed wherein model tailing dams were completely liquefied by sustained horizontal dynamic loading to determine the effects of the vibration frequency, vibration amplitude, and tailing density on the pore water pressure. The results revealed four stages in the increase of the tailing pore water pressure under dynamic loading, namely, a slow increase, a rapid increase, inducement of structural failure, and inducement of complete liquefaction. A lower frequency and smaller amplitude of the vibration were found to increase the time required to achieve a given pore water pressure in dense tailings. Under the effect of these three factors—vibration frequency and amplitude and tailing density—the tailing liquefaction time varied nonlinearly with the height from the base of the tailing dam, with an initial decrease followed by an increase. The pore pressure that induced structural failure also gradually decreased with increasing height. The increase in the tailing pore pressure could be described by an S-shaped model. A complementary multivariate nonlinear equation was also derived for predicting the tailing pore water pressure under dynamic loading.

  10. The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

    KAUST Repository

    Lardhi, Sheikha F.

    2013-05-01

    Surface chemistry is an emerging field that can give detailed insight about the elec- tronic properties and the interaction of complex material surfaces with their neigh- bors. This is for both solid-solid and solid-liquid interfaces. Among the latter class, the silica-water interface plays a major role in nature. Silica is among the most abundant materials on earth, as well in advanced technological applications such as catalysis and nanotechnology. This immediately indicates the relevance of a detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk liquid water confined between two β-cristobalite silica surfaces. The molecular dynamics were generated with the CP2K, an ab initio molecular dynamic simulation tool. The simulations are 25 picoseconds long, and the CP2K program was run on 64 cores on a supercomputer cluster. During the simulations the program integrates Newton’s equations of motion for the system and generates the trajectory for analysis. For analysis, we focused on the following properties that characterize the silica water interface. We calculated the density profile of the water layers from the silica surface, and we also calculated the radial distribution function (RDF) of the hydrogen bond at the silanols on the silica surface. The main focus of this thesis is to write the programs for calculating the atom density profile and the RDF from the generated MD trajectories. The atomic probability density profile shows that water is strongly adsorbed on the (001) cristobalite surface, while the RDF indicates differently ad- sorbed water molecules in the first adsorption layer. As final remark, the protocol and the tools developed in this thesis can be applied to the study of basically any crystal-water interface.

  11. Static and dynamic 3 dimensional studies of water in soil using computed tomographic scanning

    International Nuclear Information System (INIS)

    Crestana, S.; Mascarenhas, S.; Pozzi-Mucelli, R.S.

    1984-03-01

    Previous work of Petrovic, Siebert and Rieke demonstrated the possibility of using X-ray transmission computed tomography (CT) scanning for soil bulk density analysis in soil. We show in the present work that CT can also be used for the measurement of water content in soil. In our case we also show that CT can be applied to measure and follow dynamically the motion of water in soil in 3-dimensions. Further, more inhomogeneities of water content and motion in soil can be observed with this technique. Using a third generation CT scanner several different techniques can be applied such as differential, real time and spatial distribution scanning modes. A linear dependence was demonstrated for the Hounsfield Units (HU) used in CT and water content. The use of CT for water content and motion in soil in 3-dimensions opens new possibilities in this area of investigations. (author)

  12. Investigation of a Water-Pond Arresting of a Dynamic Model of a Jet Transport

    Science.gov (United States)

    Thompson, William C.

    1961-01-01

    Brief dynamic-model tests have been made at the request of the Federal Aviation Agency to investigate the use of a shallow pond of water at the end of a runway as a means of arresting jet-transport aircraft when they are forced to abort on take-off or overrun on landing. Such a scheme is of particular interest for civil aircraft because it requires no modifications or attachments to the airplane and no mechanical devices in the arresting system. A modification of this scheme that uses a flexible plastic cover over the water surface has also been tested. The purpose of this paper is to present the results of a dynamic model investigation which would aid in determining whether the water-pond arresting system could be used as a means of arresting airplane overrun.

  13. Dynamic coronary MR angiography in a pig model with hyperpolarized water

    DEFF Research Database (Denmark)

    Lipsø, Hans Kasper Wigh; Hansen, Esben Søvsø Szocska; Tougaard, Rasmus Stilling

    2018-01-01

    To investigate dynamic coronary MR angiography using hyperpolarized water as a positive contrast agent. Hyperpolarization can increase the signal by several orders of magnitude, and has recently been translated to human cardiac application. The aim was to achieve large 1 H signal enhancement...... to allow high-resolution imaging of the coronary arteries. Protons in D2 O were hyperpolarized by dissolution dynamic nuclear polarization. A total of 18 mL of hyperpolarized water was injected into the coronary arteries of healthy pigs (N = 9; 3 injections in 3 animals). The MRI images were acquired...... with a gradient-echo sequence in an oblique slab covering the main left coronary arteries with 0.55 mm in-plane resolution. The acquisition time was 870 ms per frame. A more than 200-fold signal enhancement compared with thermally polarized water at 3 T was obtained. Coronary angiographic images with a signal...

  14. Estimates of water source contributions in a dynamic urban water supply system inferred via a Bayesian stable isotope mixing model

    Science.gov (United States)

    Jameel, M. Y.; Brewer, S.; Fiorella, R.; Tipple, B. J.; Bowen, G. J.; Terry, S.

    2017-12-01

    Public water supply systems (PWSS) are complex distribution systems and critical infrastructure, making them vulnerable to physical disruption and contamination. Exploring the susceptibility of PWSS to such perturbations requires detailed knowledge of the supply system structure and operation. Although the physical structure of supply systems (i.e., pipeline connection) is usually well documented for developed cities, the actual flow patterns of water in these systems are typically unknown or estimated based on hydrodynamic models with limited observational validation. Here, we present a novel method for mapping the flow structure of water in a large, complex PWSS, building upon recent work highlighting the potential of stable isotopes of water (SIW) to document water management practices within complex PWSS. We sampled a major water distribution system of the Salt Lake Valley, Utah, measuring SIW of water sources, treatment facilities, and numerous sites within in the supply system. We then developed a hierarchical Bayesian (HB) isotope mixing model to quantify the proportion of water supplied by different sources at sites within the supply system. Known production volumes and spatial distance effects were used to define the prior probabilities for each source; however, we did not include other physical information about the supply system. Our results were in general agreement with those obtained by hydrodynamic models and provide quantitative estimates of contributions of different water sources to a given site along with robust estimates of uncertainty. Secondary properties of the supply system, such as regions of "static" and "dynamic" source (e.g., regions supplied dominantly by one source vs. those experiencing active mixing between multiple sources), can be inferred from the results. The isotope-based HB isotope mixing model offers a new investigative technique for analyzing PWSS and documenting aspects of supply system structure and operation that are

  15. Water and sediment temperature dynamics in shallow tidal environments: The role of the heat flux at the sediment-water interface

    Science.gov (United States)

    Pivato, M.; Carniello, L.; Gardner, J.; Silvestri, S.; Marani, M.

    2018-03-01

    In the present study, we investigate the energy flux at the sediment-water interface and the relevance of the heat exchanged between water and sediment for the water temperature dynamics in shallow coastal environments. Water and sediment temperature data collected in the Venice lagoon show that, in shallow, temperate lagoons, temperature is uniform within the water column, and enabled us to estimate the net heat flux at the sediment-water interface. We modeled this flux as the sum of a conductive component and of the solar radiation reaching the bottom, finding the latter being negligible. We developed a "point" model to describe the temperature dynamics of the sediment-water continuum driven by vertical energy transfer. We applied the model considering conditions characterized by negligible advection, obtaining satisfactory results. We found that the heat exchange between water and sediment is crucial for describing sediment temperature but plays a minor role on the water temperature.

  16. Characterization of Terrestrial Water Dynamics in the Congo Basin Using GRACE and Satellite Radar Altimetry

    Science.gov (United States)

    Lee, Lyongki; Beighley, R. Edward; Alsdorf, Douglas; Jung, Hahn Chul; Shum, C. K.; Duan, Jianbin; Guo, Junyi; Yamazaki, Dai; Andreadis, Konstantinos

    2011-01-01

    The Congo Basin is the world's third largest in size (approximately 3.7 million km^2), and second only to the Amazon River in discharge (approximately 40,200 cms annual average). However, the hydrological dynamics of seasonally flooded wetlands and floodplains remains poorly quantified. Here, we separate the Congo wetland into four 3 degree x 3 degree regions, and use remote sensing measurements (i.e., GRACE, satellite radar altimeter, GPCP, JERS-1, SRTM, and MODIS) to estimate the amounts of water filling and draining from the Congo wetland, and to determine the source of the water. We find that the amount of water annually filling and draining the Congo wetlands is 111 km^3, which is about one-third the size of the water volumes found on the mainstem Amazon floodplain. Based on amplitude comparisons among the water volume changes and timing comparisons among their fluxes, we conclude that the local upland runoff is the main source of the Congo wetland water, not the fluvial process of river-floodplain water exchange as in the Amazon. Our hydraulic analysis using altimeter measurements also supports our conclusion by demonstrating that water surface elevations in the wetlands are consistently higher than the adjacent river water levels. Our research also highlights differences in the hydrology and hydrodynamics between the Congo wetland and the mainstem Amazon floodplain.

  17. Chemical dynamics of acidity and heavy metals in a mine water-polluted soil during decontamination using clean water.

    Science.gov (United States)

    Chen, A; Lin, C; Lu, W; Ma, Y; Bai, Y; Chen, H; Li, J

    2010-03-15

    A column leaching experiment was conducted to investigate the chemical dynamics of the percolating water and washed soil during decontamination of an acidic mine water-polluted soil. The results show that leaching of the contaminated soil with clean water rapidly reduced soluble acidity and ion concentrations in the soils. However, only soil column was eliminated after 30 leaching cycles. It is likely that the stored acidity continues to be released to the percolating water over a long period of time. During the column leaching, dissolved Cu and Pb were rapidly leached out, followed by mobilization of colloidal Cu and Pb from the exchangeable and the oxide-bound fractions as a result of reduced ionic strength in the soil solution. The soluble Fe contained in the soil was rare, probably because the soil pH was not sufficiently low; marked mobility of colloidal Fe took place after the ionic strength of the percolating water was weakened and the mobilized Fe was mainly derived from iron oxides. In contrast with Cu, Pb and Fe, the concentration of leachate Zn and Mn showed a continuously decreasing trend during the entire period of the experiment. (c) 2009 Elsevier B.V. All rights reserved.

  18. Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

    2014-07-01

    Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

  19. Water dynamics in hardened ordinary Portland cement paste or concrete: from quasielastic neutron scattering.

    Science.gov (United States)

    Bordallo, Heloisa N; Aldridge, Laurence P; Desmedt, Arnaud

    2006-09-14

    Portland cement reacts with water to form an amorphous paste through a chemical reaction called hydration. In concrete the formation of pastes causes the mix to harden and gain strength to form a rock-like mass. Within this process lies the key to a remarkable peculiarity of concrete: it is plastic and soft when newly mixed, strong and durable when hardened. These qualities explain why one material, concrete, can build skyscrapers, bridges, sidewalks and superhighways, houses, and dams. The character of the concrete is determined by the quality of the paste. Creep and shrinkage of concrete specimens occur during the loss and gain of water from cement paste. To better understand the role of water in mature concrete, a series of quasielastic neutron scattering (QENS) experiments were carried out on cement pastes with water/cement ratio varying between 0.32 and 0.6. The samples were cured for about 28 days in sealed containers so that the initial water content would not change. These experiments were carried out with an actual sample of Portland cement rather than with the components of cement studied by other workers. The QENS spectra differentiated between three different water interactions: water that was chemically bound into the cement paste, the physically bound or "glassy water" that interacted with the surface of the gel pores in the paste, and unbound water molecules that are confined within the larger capillary pores of cement paste. The dynamics of the "glassy" and "unboud" water in an extended time scale, from a hundred picoseconds to a few nanoseconds, could be clearly differentiated from the data. While the observed motions on the picosecond time scale are mainly stochastic reorientations of the water molecules, the dynamics observed on the nanosecond range can be attributed to long-range diffusion. Diffusive motion was characterized by diffusion constants in the range of (0.6-2) 10(-9) m(2)/s, with significant reduction compared to the rate of diffusion

  20. The structural and dynamic characteristics of a water-polimer high-speed jet

    Directory of Open Access Journals (Sweden)

    Андрій Володимирович Погребняк

    2017-07-01

    Full Text Available The aim is to study the structural and dynamic characteristics of the water-polymer jet, what is of decisive importance for understanding the nature of the abnormally high cutting ability. A complex study of the structure and dynamics of a water-polymer high-speed jet has been carried out. Analysis of the photographs of jets of aqueous PEO solution indicates that adding polyethylene oxide (PEO into water results in a significant increase in the initial sections of the water-polymer jet, which characterizes the quality of its formation, and leads to compactness due to a reduction of its diameter. The obtained experimental data made it possible to propose a relationship for determining the dimensionless value of the initial sections of jets of aqueous PEO solutions of different concentration and molecular mass of PEO, taking into account the real parameters of the jet forming head. Investigation of changes in the energy capabilities of water-polymer jets, which were estimated by the force of the jet impact on the steel obstacle, made it possible to establish the features of their dynamics. The obtained experimental data explain the nature of the change in the cutting properties of the water-polymer jet as a function of the distance between the surface of the material that is being cut and the cut of the nozzle. If the distance from the nozzle to the surface of the material is less than the size of the initial sections of the water-polymer jet, an increase in the diameter of the nozzle outlet hole will lead to a reduction in the depth of the cut. If, however, the distance from the nozzle to the surface of the material approaches or exceeds the size of the main part of the water-polymer jet, then the depth of the cut will increase with increasing diameter of the nozzle at a constant pressure. The use of structural and dynamic characteristics of water-polymer jets is substantiated when establishing rational parameters of equipment for water

  1. Stochastic models of intracellular transport

    KAUST Repository

    Bressloff, Paul C.

    2013-01-09

    The interior of a living cell is a crowded, heterogenuous, fluctuating environment. Hence, a major challenge in modeling intracellular transport is to analyze stochastic processes within complex environments. Broadly speaking, there are two basic mechanisms for intracellular transport: passive diffusion and motor-driven active transport. Diffusive transport can be formulated in terms of the motion of an overdamped Brownian particle. On the other hand, active transport requires chemical energy, usually in the form of adenosine triphosphate hydrolysis, and can be direction specific, allowing biomolecules to be transported long distances; this is particularly important in neurons due to their complex geometry. In this review a wide range of analytical methods and models of intracellular transport is presented. In the case of diffusive transport, narrow escape problems, diffusion to a small target, confined and single-file diffusion, homogenization theory, and fractional diffusion are considered. In the case of active transport, Brownian ratchets, random walk models, exclusion processes, random intermittent search processes, quasi-steady-state reduction methods, and mean-field approximations are considered. Applications include receptor trafficking, axonal transport, membrane diffusion, nuclear transport, protein-DNA interactions, virus trafficking, and the self-organization of subcellular structures. © 2013 American Physical Society.

  2. Dual permeability soil water dynamics and water uptake by roots in irrigated potato fields

    DEFF Research Database (Denmark)

    Dolezal, Frantisek; Zumr, David; Vacek, Josef

    2007-01-01

    Water movement and uptake by roots in a drip-irrigated potato field was studied by combining field experiments, outputs of numerical simulations and summary results of an EU project (www.fertorganic.org). Detailed measurements of soil suction and weather conditions in the Bohemo-Moravian highland...

  3. A simplified model to predict diurnal water temperature dynamics in a shallow tropical water pool

    NARCIS (Netherlands)

    Paaijmans, K.P.; Heusinkveld, B.G.; Jacobs, A.F.G.

    2008-01-01

    Water temperature is a critical regulator in the growth and development of malaria mosquito immatures, as they are poikilothermic. Measuring or estimating the diurnal temperature ranges to which these immatures are exposed is of the utmost importance, as these immatures will develop into adults that

  4. Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System.

    Directory of Open Access Journals (Sweden)

    E I Prest

    Full Text Available Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP effluent and at one fixed location in the drinking water distribution network (NET. The samples were analysed for heterotrophic plate counts (HPC, Aeromonas plate counts, adenosine-tri-phosphate (ATP concentrations, and flow cytometric (FCM total and intact cell counts (TCC, ICC, water temperature, pH, conductivity, total organic carbon (TOC and assimilable organic carbon (AOC. Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time and in bacterial ATP concentrations (<1-3.6 ng L-1, which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson's correlation factor r = -0.35, and positively correlated with water temperature (r = 0.49. Collecting a large dataset at high frequency over a two year period enabled the characterization of previously

  5. Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System

    KAUST Repository

    Prest, E. I.; Weissbrodt, D. G.; Hammes, F.; Van Loosdrecht, M. C M; Vrouwenvelder, Johannes S.

    2016-01-01

    Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1–3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson’s correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously

  6. Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System.

    Science.gov (United States)

    Prest, E I; Weissbrodt, D G; Hammes, F; van Loosdrecht, M C M; Vrouwenvelder, J S

    2016-01-01

    Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson's correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously undocumented seasonal dynamics in the distribution

  7. Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System

    KAUST Repository

    Prest, E. I.

    2016-10-28

    Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1–3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson’s correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously

  8. Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

    Science.gov (United States)

    Allada, Rama Kumar; Lange, Kevin E.; Anderson, Molly S.

    2012-01-01

    Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA). These dynamic models were developed using the Aspen Custom Modeler (Registered TradeMark) and Aspen Plus(Registered TradeMark) process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

  9. Microscopic dynamics of water around unfolded structures of barstar at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Somedatta; Chakraborty, Kaushik; Khatua, Prabir; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India)

    2015-02-07

    The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.

  10. The impact of kosmotropes and chaotropes on bulk and hydration shell water dynamics in a model peptide solution

    International Nuclear Information System (INIS)

    Russo, Daniela

    2008-01-01

    Kosmotropic (order-making) and chaotropic (order-breaking) co-solvents influence stability and biochemical equilibrium in aqueous solutions of proteins, acting indirectly through the structure and dynamics of the hydration water that surrounds the protein molecules. We have investigated the influence of kosmotropic and chaotropic co-solvents on the hydrogen bonding network dynamics of both bulk water and hydration water. To this end the evolution of bulk water and hydration water dynamics of a prototypical hydrophobic amino acid with polar backbone, N-acetyl-leucine-methylamide (NALMA), has been studied by quasielastic neutron scattering as a function of solvent composition. The results show that bulk water and hydration water dynamics, apart from a dynamical suppression that depends on the NALMA solute, exhibit the same dependence on addition of co-solvent for all of the co-solvents studied (urea, glycerol, MgSO 4 , and dimethyl sulfoxide). The hydrophobic solute and the high concentration water-structuring additive have the same effect on the water hydrogen bonding network. Water remains the preferential hydration of the hydrophobic side chain and backbone. We also find that the reorganization of the bulk water hydrogen bond network, upon addition of kosmotrope and chaotrope additives, is not dynamically perturbed, and that the hydrogen bond lifetime is maintained at 1 ps as in pure bulk water. On the other hand the addition of NALMA to the water/co-solvent binary system causes reorganization of the hydrogen bonds, resulting in an increased hydrogen bond lifetime. Furthermore, the solute's side chain dynamics is not affected by high concentrations of co-solvent. We shall discuss the hydration dynamics results in the context of protein folding and protein-solvent interactions

  11. Intracellular crowding effects on the self-association of the bacterial cell division protein FtsZ.

    Science.gov (United States)

    Naddaf, Lamis; Sayyed-Ahmad, Abdallah

    2014-12-15

    The dimerization rate of the bacterial cell division protein FtsZ is strongly affected by the intracellular crowding. Yet the complexity of the intracellular environment makes it difficult to investigate via all-atom molecular dynamics or other detailed theoretical methods. We study the crowding effect on FtsZ dimerization which is the first step of an oligomerization process that results in more elaborate supramolecular structures. In particular, we consider the effect of intracellular crowding on the reaction rates, and their dependence on the different concentrations of crowding agents. We achieved this goal by using Brownian dynamics (BD) simulation techniques and a modified post-processing approach in which we decompose the rate constant in crowded media as a product of the rate constant in the dilute solution times a factor that incorporates the crowding effect. The latter factor accounts for the diffusion reduction and crowder induced energy. In addition we include the crowding effects on water viscosity in the BD simulations of crowded media. We finally show that biomolecular crowding has a considerable effect on the FtsZ dimerization by increasing the dimerization rate constant from 2.6×10(7)M(-1)s(-1) in the absence of crowders to 1.0×10(8)M(-1)s(-1) at crowding level of 0.30. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    International Nuclear Information System (INIS)

    Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

    2014-01-01

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

  13. Experiments in water-macrophyte systems to uncover the dynamics of pesticide mitigation processes in vegetated surface waters/streams.

    Science.gov (United States)

    Stang, Christoph; Bakanov, Nikita; Schulz, Ralf

    2016-01-01

    Knowledge on the dynamics and the durability of the processes governing the mitigation of pesticide loads by aquatic vegetation in vegetated streams, which are characterized by dynamic discharge regimes and short chemical residence times, is scarce. In a static long-term experiment (48 h), the dissipation of five pesticides from the aqueous phase followed a biphasic pattern in the presence of aquatic macrophytes. A dynamic concentration decrease driven by sorption to the macrophytes ranged from 8.3 to 60.4% for isoproturon and bifenox, respectively, within the first 2 h of exposure. While the aqueous concentrations of imidacloprid, isoproturon, and tebufenozide remained constant thereafter, the continuous but decelerated concentration decrease of difenoconazole and bifenox in the water-macrophyte systems used here was assumed to be attributed to macrophyte-induced degradation processes. In addition, a semi-static short-term experiment was conducted, where macrophytes were transferred to uncontaminated medium after 2 h of exposure to simulate a transient pesticide peak. In the first part of the experiment, adsorption to macrophytes resulted in partitioning coefficients (logK D_Adsorp) ranging from 0.2 for imidacloprid to 2.2 for bifenox. One hour after the macrophytes were transferred to the uncontaminated medium, desorption of the compounds from the macrophytes resulted in a new phase equilibrium and K D_Desorp values of 1.46 for difenoconazole and 1.95 for bifenox were determined. A correlation analysis revealed the best match between the compound affinity to adsorb to macrophytes (expressed as K D_Adsorp) and their soil organic carbon-water partitioning coefficient (K OC) compared to their octanol-water partitioning coefficient (K OW) or a mathematically derived partitioning coefficient.

  14. Characterization of Leptin Intracellular Trafficking

    Directory of Open Access Journals (Sweden)

    E Walum

    2009-12-01

    Full Text Available Leptin is produced by adipose tissue, and its concentration in plasma is related to the amount of fat in the body. The leptin receptor (OBR is a member of the class I cytokine receptor family and several different isoforms, produced by alternative mRNA splicing are found in many tissues, including the hypothalamus. The two predominant isoforms includes a long form (OBRl with an intracellular domain of 303 amino acids and a shorter form (OBRs with an intracellular domain of 34 amino acids. Since OBRl is mainly expressed in the hypotalamus, it has been suggested to be the main signalling form. The peripheral production of leptin by adipocyte tissue and its effects as a signal of satiety in the central nervous system imply that leptin gains access to regions of the brain regulating in energy balance by crossing the blood-brain barrier. In an attempt to characterize the intracellular transport of leptin, we have followed binding internalization and degradation of leptin in HEK293 cells. We have also monitored the intracellular transport pathway of fluorescent conjugated leptin in HEK293 cells. Phenylarsine oxide, a general inhibitor of endocytosis, as well as incubation at mild hypertonic conditions, prevented the uptake of leptin, confirming a receptor-mediated internalization process. When internalized, 125I-leptin was rapidly accumulated inside the cells and reached a maximum after 10 min. After 70 minutes about 40-50% of total counts in each time point were found in the medium as TCA-soluble material. Leptin sorting, at the level of early endosomes, did not seem to involve recycling endosomes, since FITC-leptin was sorted from Cy3- transferrin containing compartments at 37°C. At 45 minutes of continuos internalization, FITC-leptin appeared mainly accumulated in late endocytic structures colocalizing with internalized rhodamine coupled epidermial growth factor (EGF and the lysosomal marker protein lamp-1. The transport of leptin was also shown

  15. Self-organization of intracellular gradients during mitosis

    Directory of Open Access Journals (Sweden)

    Fuller Brian G

    2010-01-01

    Full Text Available Abstract Gradients are used in a number of biological systems to transmit spatial information over a range of distances. The best studied are morphogen gradients where information is transmitted over many cell lengths. Smaller mitotic gradients reflect the need to organize several distinct events along the length of the mitotic spindle. The intracellular gradients that characterize mitosis are emerging as important regulatory paradigms. Intracellular gradients utilize intrinsic auto-regulatory feedback loops and diffusion to establish stable regions of activity within the mitotic cytosol. We review three recently described intracellular mitotic gradients. The Ran GTP gradient with its elaborate cascade of nuclear transport receptors and cargoes is the best characterized, yet the dynamics underlying the robust gradient of Ran-GTP have received little attention. Gradients of phosphorylation have been observed on Aurora B kinase substrates both before and after anaphase onset. In both instances the phosphorylation gradient appears to result from a soluble gradient of Aurora B kinase activity. Regulatory properties that support gradient formation are highlighted. Intracellular activity gradients that regulate localized mitotic events bare several hallmarks of self-organizing biologic systems that designate spatial information during pattern formation. Intracellular pattern formation represents a new paradigm in mitotic regulation.

  16. Molecular dynamics simulations of a flexible polyethylene: a protein-like behaviour in a water solvent

    International Nuclear Information System (INIS)

    Kretov, D.A.; Kholmurodov, Kh.T.

    2005-01-01

    We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized general-purpose DL P OLY code and the generic DREIDING force field. The MD simulations were performed on the parallel computers and special-purpose MDGRAPE-2 machine

  17. Water security, risk and economic growth: lessons from a dynamical systems model

    Science.gov (United States)

    Dadson, Simon; Hall, Jim; Garrick, Dustin; Sadoff, Claudia; Grey, David; Whittington, Dale

    2016-04-01

    Investments in the physical infrastructure, human capital, and institutions needed for water resources management have been a noteworthy feature in the development of most civilisations. These investments affect the economy in two distinct ways: (i) by improving the factor productivity of water in multiple sectors of the economy, especially those that are water intensive such as agriculture and energy; and (ii) by reducing the acute and chronic harmful effects of water-related hazards like floods, droughts, and water-related diseases. The need for capital investment to mitigate these risks in order to promote economic growth is widely acknowledged, but prior work to conceptualise the relationship between water-related risks and economic growth has focused on the productive and harmful roles of water in the economy independently. Here the two influences are combined using a simple, dynamical model of water-related investment, risk, and growth at the national level. The model suggests the existence of a context-specific threshold above which growth proceeds along an 'S'-curve. In many cases there is a requirement for initial investment in water-related assets to enable growth. Below the threshold it is possible for a poverty trap to arise. The presence and location of the poverty trap is context-specific and depends on the relative exposure of productive water-related assets to risk, compared with risks faced by assets in the wider economy. Exogenous changes in the level of water-related risk (through, for example, climate and land cover change) can potentially push an economy away from a growth path towards a poverty trap. These results illustrate the value of accounting for environmental risk in models of economic growth and may offer guidance in the design of robust policies for investment in water-related productive assets to manage risk, particularly in the face of global and regional environmental change.

  18. Dynamic analysis of the condensate feedwater system in boiling water reactor plants

    International Nuclear Information System (INIS)

    Tanji, J.; Omori, T.

    1982-01-01

    The computer code, CONFAC, has been developed for dynamic analysis of the condensate feedwater system in boiling water reactor plants. This code simulates the hydrodynamics in the piping system, the pump dynamics, and the feedwater controller in order to clarify the system transient characteristics in such cases as pump trip incidents. Code verification was performed by comparison between analytical results and actual plant operational data. Satisfactory agreement was obtained. With the code, appropriate pump start/stop interlocks were estimated for preventing pump cavitation in pump trip incidents

  19. Studying the dynamical characteristics of pumps in NPP unit auxiliary water system under operational conditions

    International Nuclear Information System (INIS)

    Belyaev, S.G.; Puzanov, A.I.; Belikov, V.P.; Dizik, B.S.

    1990-01-01

    Hydrodynamic loads appearing in the flow-through part of pump aggregates of the system of auxiliary water supply in NPP with variations in the operation modes are investigated. It is shown that during operation of centrifugal pumps the position of the mode on the pump characteristic plot must be controlled. When the mode point exceeds the limits of the working zone it results in a considerable increase of dynamic loads: pressure pulsation and vibration. As the flow rate increase the decrease in dynamic loads is recorded at low frequencies of about 2-4 Hz

  20. Molecular theory of mass transfer kinetics and dynamics at gas-water interface

    International Nuclear Information System (INIS)

    Morita, Akihiro; Garrett, Bruce C

    2008-01-01

    The mass transfer mechanism across gas-water interface is studied with molecular dynamics (MD) simulation. The MD results provide a robust and qualitatively consistent picture to previous studies about microscopic aspects of mass transfer, including interface structure, free energy profiles for the uptake, scattering dynamics and energy relaxation of impinging molecules. These MD results are quantitatively compared with experimental uptake measurements, and we find that the apparent inconsistency between MD and experiment could be partly resolved by precise decomposition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive multi-scale description of interfacial mass transfer are summarized.

  1. Quantification of resilience to water scarcity, a dynamic measure in time and space

    Directory of Open Access Journals (Sweden)

    S. P. Simonovic

    2016-05-01

    Full Text Available There are practical links between water resources management, climate change adaptation and sustainable development leading to reduction of water scarcity risk and re-enforcing resilience as a new development paradigm. Water scarcity, due to the global change (population growth, land use change and climate change, is of serious concern since it can cause loss of human lives and serious damage to the economy of a region. Unfortunately, in many regions of the world, water scarcity is, and will be unavoidable in the near future. As the scarcity is increasing, at the same time it erodes resilience, therefore global change has a magnifying effect on water scarcity risk. In the past, standard water resources management planning considered arrangements for prevention, mitigation, preparedness and recovery, as well as response. However, over the last ten years substantial progress has been made in establishing the role of resilience in sustainable development. Dynamic resilience is considered as a novel measure that provides for better understanding of temporal and spatial dynamics of water scarcity. In this context, a water scarcity is seen as a disturbance in a complex physical-socio-economic system. Resilience is commonly used as a measure to assess the ability of a system to respond and recover from a failure. However, the time independent static resilience without consideration of variability in space does not provide sufficient insight into system's ability to respond and recover from the failure state and was mostly used as a damage avoidance measure. This paper provides an original systems framework for quantification of resilience. The framework is based on the definition of resilience as the ability of physical and socio-economic systems to absorb disturbance while still being able to continue functioning. The disturbance depends on spatial and temporal perspectives and direct interaction between impacts of disturbance (social, health

  2. Soil water dynamics and evapotranspiration of forage cactus clones under rainfed conditions

    Directory of Open Access Journals (Sweden)

    Thieres George Freire da Silva

    2015-07-01

    Full Text Available Abstract: The objective of this work was to evaluate soil water dynamics in areas cultivated with forage cactus clones and to determine how environmental conditions and crop growth affect evapotranspiration. The study was conducted in the municipality of Serra Talhada, in the state of Pernambuco, Brazil. Crop growth was monitored through changes in the cladode area index (CAI and through the soil cover fraction, calculated at the end of the cycle. Real evapotranspiration (ET of the three evaluated clones was obtained as the residual term in the soil water balance method. No difference was observed between soil water balance components, even though the evaluated clones were of different genus and had different CAI increments. Accumulated ET was of 1,173 mm during the 499 days of the experiment, resulting in daily average of 2.35 mm. The CAI increases the water consumption of the Orelha de Elefante Mexicana clone. In dry conditions, the water consumption of the Miúda clone responds more slowly to variation in soil water availability. The lower evolution of the CAI of the IPA Sertânia clone, during the rainy season, leads to a higher contribution of the evaporation component in ET. The atmospheric demand controls the ET of clones only when there is higher soil water availability; in this condition, the water consumption of the Miúda clone decreases more rapidly with the increase of atmospheric demand.

  3. Dynamic Evaluation of Water Quality Improvement Based on Effective Utilization of Stockbreeding Biomass Resource

    Directory of Open Access Journals (Sweden)

    Jingjing Yan

    2014-11-01

    Full Text Available The stockbreeding industry is growing rapidly in rural regions of China, carrying a high risk to the water environment due to the emission of huge amounts of pollutants in terms of COD, T-N and T-P to rivers. On the other hand, as a typical biomass resource, stockbreeding waste can be used as a clean energy source by biomass utilization technologies. In this paper, we constructed a dynamic linear optimization model to simulate the synthetic water environment management policies which includes both the water environment system and social-economic situational changes over 10 years. Based on the simulation, the model can precisely estimate trends of water quality, production of stockbreeding biomass energy and economic development under certain restrictions of the water environment. We examined seven towns of Shunyi district of Beijing as the target area to analyse synthetic water environment management policies by computer simulation based on the effective utilization of stockbreeding biomass resources to improve water quality and realize sustainable development. The purpose of our research is to establish an effective utilization method of biomass resources incorporating water environment preservation, resource reutilization and economic development, and finally realize the sustainable development of the society.

  4. Analysis of BF Hearth Reasonable Cooling System Based on the Water Dynamic Characteristics

    Science.gov (United States)

    Zuo, Haibin; Jiao, Kexin; Zhang, Jianliang; Li, Qian; Wang, Cui

    A rational cooling water system is the assurance for long campaign life of blast furnace. In the paper, the heat transfer of different furnace period and different furnace condition based on the water quality characteristics were analysed, and the reason of the heat flux over the normal from the hydrodynamics was analysed. The results showed that, the vapour-film and scale existence significantly influenced the hearth heat transfer, which accelerated the brick lining erosion. The water dynamic characteristics of the parallel inner pipe or among the pipes were the main reason for the abnormal heat flux and film boiling. As to the reasonable cooling water flow, the gas film and the scale should be controlled and the energy saving should be considered.

  5. Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

    Directory of Open Access Journals (Sweden)

    L. Montagnier

    2017-05-01

    Full Text Available We discuss the role of water bridging the DNA-enzyme interaction by resorting to recent results showing that London dispersion forces between delocalized electrons of base pairs of DNA are responsible for the formation of dipole modes that can be recognized by Taq polymerase. We describe the dynamic origin of the high efficiency and precise targeting of Taq activity in PCR. The spatiotemporal distribution of interaction couplings, frequencies, amplitudes, and phase modulations comprise a pattern of fields which constitutes the electromagnetic image of DNA in the surrounding water, which is what the polymerase enzyme actually recognizes in the DNA water environment. The experimental realization of PCR amplification, achieved through replacement of the DNA template by the treatment of pure water with electromagnetic signals recorded from viral and bacterial DNA solutions, is found consistent with the gauge theory paradigm of quantum fields.

  6. Spontaneous assembly of HSP90 inhibitors at water/octanol interface: A molecular dynamics simulation study

    Science.gov (United States)

    Zolghadr, Amin Reza; Boroomand, Samaneh

    2017-02-01

    Drug absorption at an acceptable dose depends on the pair of solubility and permeability. There are many potent therapeutics that are not active in vivo, presumably due to the lack of capability to cross the cell membrane. Molecular dynamics simulation of radicicol, diol-radicicol, cyclopropane-radicicol and 17-DMAG were performed at water/octanol interface to suggest interfacial activity as a physico-chemical characteristic of these heat shock protein 90 (HSP90) inhibitors. We have observed that orally active HSP90 inhibitors form aggregates at the water/octanol and DPPC-lipid/water interfaces by starting from an initial configuration with HSP90 inhibitors embedded in the water matrix.

  7. Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation

    International Nuclear Information System (INIS)

    Kim, Eunae; Yeom, Min Sun

    2014-01-01

    Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge

  8. Developing a Dynamic SPARROW Water Quality Decision Support System Using NASA Remotely-Sensed Products

    Science.gov (United States)

    Al-Hamdan, M. Z.; Smith, R. A.; Hoos, A.; Schwarz, G. E.; Alexander, R. B.; Crosson, W. L.; Srikishen, J.; Estes, M., Jr.; Cruise, J.; Al-Hamdan, A.; Ellenburg, W. L., II; Flores, A.; Sanford, W. E.; Zell, W.; Reitz, M.; Miller, M. P.; Journey, C. A.; Befus, K. M.; Swann, R.; Herder, T.; Sherwood, E.; Leverone, J.; Shelton, M.; Smith, E. T.; Anastasiou, C. J.; Seachrist, J.; Hughes, A.; Graves, D.

    2017-12-01

    The USGS Spatially Referenced Regression on Watershed Attributes (SPARROW) surface water quality modeling system has been widely used for long term, steady state water quality analysis. However, users have increasingly requested a dynamic version of SPARROW that can provide seasonal estimates of nutrients and suspended sediment to receiving waters. The goal of this NASA-funded project is to develop a dynamic decision support system to enhance the southeast SPARROW water quality model and finer-scale dynamic models for selected coastal watersheds through the use of remotely-sensed data and other NASA Land Information System (LIS) products. The spatial and temporal scale of satellite remote sensing products and LIS modeling data make these sources ideal for the purposes of development and operation of the dynamic SPARROW model. Remote sensing products including MODIS vegetation indices, SMAP surface soil moisture, and OMI atmospheric chemistry along with LIS-derived evapotranspiration (ET) and soil temperature and moisture products will be included in model development and operation. MODIS data will also be used to map annual land cover/land use in the study areas and in conjunction with Landsat and Sentinel to identify disturbed areas that might be sources of sediment and increased phosphorus loading through exposure of the bare soil. These data and others constitute the independent variables in a regression analysis whose dependent variables are the water quality constituents total nitrogen, total phosphorus, and suspended sediment. Remotely-sensed variables such as vegetation indices and ET can be proxies for nutrient uptake by vegetation; MODIS Leaf Area Index can indicate sources of phosphorus from vegetation; soil moisture and temperature are known to control rates of denitrification; and bare soil areas serve as sources of enhanced nutrient and sediment production. The enhanced SPARROW dynamic models will provide improved tools for end users to manage water

  9. A System Dynamics Model to Improve Water Resources Allocation in the Conchos River

    Science.gov (United States)

    Gastelum, J. R.; Valdes, J. B.; Stewart, S.

    2005-12-01

    The Conchos river located in Chihuahua state on a semiarid region is the most important Mexican river contributing water deliveries to USA as established by the Water treaty of 1944 signed between Mexico and USA. Historically, Mexico has delivered to UNITED STATES 550 Hm3 (445,549.5 ACF) per year of water since the treaty was established, which is 25% above the yearly water volume Mexico is required to deliver. The Conchos river has contributed with 54% of the historic Mexican water treaty deliveries to the UNITED STATES, which represents the highest percentage of the 6 Mexican rivers considered on the water treaty. However, during drought situations the basin has proven to be vulnerable, for instance, because of the severe drought of the 90's, several cities in 1992 on Chihuahua state where declared disaster areas, and from 1992 to 2001 Mexico had accumulated a water treaty deficit of 2111.6 Hm3 (1,710,586 ACF). This has conduced to economic, social, and political difficulties in both countries. Because of the cited problematic and considering the poor understanding of the relationship between water supply and demand factors on the basin, a decision support system (DSS) has been developed aimed to improve the decision making process related with the water resources allocation process. This DSS has been created using System Dynamics (SD). It is a semi-distributed model and is running on monthly time step basis. For both the short and long term, three important water resources management strategies have been evaluated: several water allocation policies from reservoirs to water users; bulk water rights transfers inside and outside Irrigation Districts; and improvement of water distribution efficiencies. The model results have provided very useful regard to gain more quantitative understanding of the different strategies being implemented. They have also indicated that the different water resources alternatives change its degree of importance according to the

  10. Dynamics of bacterial communities before and after distribution in a full-scale drinking water network.

    Science.gov (United States)

    El-Chakhtoura, Joline; Prest, Emmanuelle; Saikaly, Pascal; van Loosdrecht, Mark; Hammes, Frederik; Vrouwenvelder, Hans

    2015-05-01

    Understanding the biological stability of drinking water distribution systems is imperative in the framework of process control and risk management. The objective of this research was to examine the dynamics of the bacterial community during drinking water distribution at high temporal resolution. Water samples (156 in total) were collected over short time-scales (minutes/hours/days) from the outlet of a treatment plant and a location in its corresponding distribution network. The drinking water is treated by biofiltration and disinfectant residuals are absent during distribution. The community was analyzed by 16S rRNA gene pyrosequencing and flow cytometry as well as conventional, culture-based methods. Despite a random dramatic event (detected with pyrosequencing and flow cytometry but not with plate counts), the bacterial community profile at the two locations did not vary significantly over time. A diverse core microbiome was shared between the two locations (58-65% of the taxa and 86-91% of the sequences) and found to be dependent on the treatment strategy. The bacterial community structure changed during distribution, with greater richness detected in the network and phyla such as Acidobacteria and Gemmatimonadetes becoming abundant. The rare taxa displayed the highest dynamicity, causing the major change during water distribution. This change did not have hygienic implications and is contingent on the sensitivity of the applied methods. The concept of biological stability therefore needs to be revised. Biostability is generally desired in drinking water guidelines but may be difficult to achieve in large-scale complex distribution systems that are inherently dynamic. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Dynamics of bacterial communities before and after distribution in a full-scale drinking water network

    KAUST Repository

    El Chakhtoura, Joline

    2015-05-01

    Understanding the biological stability of drinking water distribution systems is imperative in the framework of process control and risk management. The objective of this research was to examine the dynamics of the bacterial community during drinking water distribution at high temporal resolution. Water samples (156 in total) were collected over short time-scales (minutes/hours/days) from the outlet of a treatment plant and a location in its corresponding distribution network. The drinking water is treated by biofiltration and disinfectant residuals are absent during distribution. The community was analyzed by 16S rRNA gene pyrosequencing and flow cytometry as well as conventional, culture-based methods. Despite a random dramatic event (detected with pyrosequencing and flow cytometry but not with plate counts), the bacterial community profile at the two locations did not vary significantly over time. A diverse core microbiome was shared between the two locations (58-65% of the taxa and 86-91% of the sequences) and found to be dependent on the treatment strategy. The bacterial community structure changed during distribution, with greater richness detected in the network and phyla such as Acidobacteria and Gemmatimonadetes becoming abundant. The rare taxa displayed the highest dynamicity, causing the major change during water distribution. This change did not have hygienic implications and is contingent on the sensitivity of the applied methods. The concept of biological stability therefore needs to be revised. Biostability is generally desired in drinking water guidelines but may be difficult to achieve in large-scale complex distribution systems that are inherently dynamic.

  12. Patterns of fish assemblage structure and dynamics in waters of the Savannah River Plant. Comprehensive Cooling Water Study final report

    Energy Technology Data Exchange (ETDEWEB)

    Aho, J.M.; Anderson, C.S.; Floyd, K.B.; Negus, M.T.; Meador, M.R.

    1986-06-01

    Research conducted as part of the Comprehensive Cooling Water Study (CCWS) has elucidated many factors that are important to fish population and community dynamics in a variety of habitats on the Savannah River Plant (SRP). Information gained from these studies is useful in predicting fish responses to SRP operations. The overall objective of the CCWS was (1) to determine the environmental effects of SRP cooling water withdrawals and discharges and (2) to determine the significance of the cooling water impacts on the environment. The purpose of this study was to: (1) examine the effects of thermal plumes on anadromous and resident fishes, including overwintering effects, in the SRP swamp and associated tributary streams; (2) assess fish spawning and locate nursery grounds on the SRP; (3) examine the level of use of the SRP by spawning fish from the Savannah River, this objective was shared with the Savannah River Laboratory, E.I. du Pont de Nemours and Company; and (4) determine impacts of cooling-water discharges on fish population and community attributes. Five studies were designed to address the above topics. The specific objectives and a summary of the findings of each study are presented.

  13. The economic-engineering of smart-meter-enabled dynamic water pricing

    Science.gov (United States)

    Rougé, Charles; Harou, Julien

    2016-04-01

    The introduction of smart metering is set to revolutionize in many ways how water utilities conduct their business and interact with customers. Among those is the possibility of changing water prices during the day or seasonally. This work presents the engineering and economic implications of dynamic pricing implemented at two distinct timescales, 1) a seasonal scarcity tariff aimed at reducing consumption during drier period or droughts, and 2) time-of-day tariffs aimed at reducing peak-hour water use. Sophisticated dynamic pricing schemes are hard to understand for many users, and this reduces their social acceptability because it gives the impression that they help the water utility charge more for water. Therefore, we focus on simple pricing mechanisms, and estimating their short- and long-term benefits for communication with regulators and consumers. Seasonal scarcity tariffs are designed by adjusting prices such that the increased expenditure is commensurate with economic gains in other uses such as the environment and recreation. These tariffs could promote efficient use of limited supplies during relatively dry periods. In the long term, consistently reducing water consumption when it is scarce delays the need to invest in new sources of supply meant only for dry periods (e.g. desalination) which can bring down supply costs in the long-term. Reducing peak-hour use through time-of-day tariffs in the short run decreases peak-hour energy consumption and delays maintenance by reducing the likelihood of pipe burst. In the long run it delays capacity expansion of the distribution network. We develop and demonstrate a simple economic model of water supply to a generic city to demonstrate these concepts. This simple model is applied to London's water supply to better understand the scale of potential price changes and savings given London's environmental flow demands.

  14. DYNAMIC DEUTERIUM ENRICHMENT IN COMETARY WATER VIA ELEY–RIDEAL REACTIONS

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yunxi; Giapis, Konstantinos P., E-mail: giapis@cheme.caltech.edu [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (United States)

    2017-01-20

    The deuterium-to-hydrogen ratio (D/H) in water found in the coma of Jupiter family comet (JFC) 67P/Churyumov–Gerasimenko was reported to be (5.3 ± 0.7) × 10{sup −4}, the highest among comets and three times the value for other JFCs with an ocean-like ratio. This discrepancy suggests the diverse origins of JFCs and clouds the issue of the origin of Earth’s oceanic water. Here we demonstrate that Eley–Rideal reactions between accelerated water ions and deuterated cometary surface analogs can lead to instantaneous deuterium enrichment in water scattered from the surface. The reaction proceeds with H{sub 2}O{sup +} abstracting adsorbed D atoms, forming an excited H{sub 2}DO* state, which dissociates subsequently to produce energetic HDO. Hydronium ions are also produced readily by the abstraction of H atoms, consistent with H{sub 3}O{sup +} detection and abundance in various comets. Experiments with water isotopologs and kinematic analysis on deuterated platinum surfaces confirmed the dynamic abstraction mechanism. The instantaneous fractionation process is independent of the surface temperature and may operate on the surface of cometary nuclei or dust grains, composed of deuterium-rich silicates and carbonaceous chondrites. The requisite energetic water ions have been detected in the coma of 67P in two populations. This dynamic fractionation process may temporarily increase the water D/H ratio, especially as the comet gets closer to the Sun. The magnitude of the effect depends on the water ion energy-flux and the deuterium content of the exposed cometary surfaces.

  15. Spatiotemporal dynamics of surface water networks across a global biodiversity hotspot—implications for conservation

    International Nuclear Information System (INIS)

    Tulbure, Mirela G; Broich, Mark; Kininmonth, Stuart

    2014-01-01

    The concept of habitat networks represents an important tool for landscape conservation and management at regional scales. Previous studies simulated degradation of temporally fixed networks but few quantified the change in network connectivity from disintegration of key features that undergo naturally occurring spatiotemporal dynamics. This is particularly of concern for aquatic systems, which typically show high natural spatiotemporal variability. Here we focused on the Swan Coastal Plain, a bioregion that encompasses a global biodiversity hotspot in Australia with over 1500 water bodies of high biodiversity. Using graph theory, we conducted a temporal analysis of water body connectivity over 13 years of variable climate. We derived large networks of surface water bodies using Landsat data (1999–2011). We generated an ensemble of 278 potential networks at three dispersal distances approximating the maximum dispersal distance of different water dependent organisms. We assessed network connectivity through several network topology metrics and quantified the resilience of the network topology during wet and dry phases. We identified ‘stepping stone’ water bodies across time and compared our networks with theoretical network models with known properties. Results showed a highly dynamic seasonal pattern of variability in network topology metrics. A decline in connectivity over the 13 years was noted with potential negative consequences for species with limited dispersal capacity. The networks described here resemble theoretical scale-free models, also known as ‘rich get richer’ algorithm. The ‘stepping stone’ water bodies are located in the area around the Peel-Harvey Estuary, a Ramsar listed site, and some are located in a national park. Our results describe a powerful approach that can be implemented when assessing the connectivity for a particular organism with known dispersal distance. The approach of identifying the surface water bodies that act as

  16. Spatiotemporal dynamics of surface water networks across a global biodiversity hotspot—implications for conservation

    Science.gov (United States)

    Tulbure, Mirela G.; Kininmonth, Stuart; Broich, Mark

    2014-11-01

    The concept of habitat networks represents an important tool for landscape conservation and management at regional scales. Previous studies simulated degradation of temporally fixed networks but few quantified the change in network connectivity from disintegration of key features that undergo naturally occurring spatiotemporal dynamics. This is particularly of concern for aquatic systems, which typically show high natural spatiotemporal variability. Here we focused on the Swan Coastal Plain, a bioregion that encompasses a global biodiversity hotspot in Australia with over 1500 water bodies of high biodiversity. Using graph theory, we conducted a temporal analysis of water body connectivity over 13 years of variable climate. We derived large networks of surface water bodies using Landsat data (1999-2011). We generated an ensemble of 278 potential networks at three dispersal distances approximating the maximum dispersal distance of different water dependent organisms. We assessed network connectivity through several network topology metrics and quantified the resilience of the network topology during wet and dry phases. We identified ‘stepping stone’ water bodies across time and compared our networks with theoretical network models with known properties. Results showed a highly dynamic seasonal pattern of variability in network topology metrics. A decline in connectivity over the 13 years was noted with potential negative consequences for species with limited dispersal capacity. The networks described here resemble theoretical scale-free models, also known as ‘rich get richer’ algorithm. The ‘stepping stone’ water bodies are located in the area around the Peel-Harvey Estuary, a Ramsar listed site, and some are located in a national park. Our results describe a powerful approach that can be implemented when assessing the connectivity for a particular organism with known dispersal distance. The approach of identifying the surface water bodies that act as

  17. Ion pair and solvation dynamics of [Bmim][BF4 ] + water system.

    Science.gov (United States)

    Cascão, João; Silva, Wagner; Ferreira, Ana S D; Cabrita, Eurico J

    2018-02-01

    In this work, 1-butyl-3-methylimidazolium tetrafluoroborate/water mixtures were analysed over the whole water composition (x w ) in order to study the rotational and translational behaviour of the ions. We employed a multinuclear NMR approach to determine anion/cation/water diffusion coefficients and longitudinal relaxation rates at different water content. In neat ionic liquids (IL), the cation diffuses faster than the anion, and at low x w , anions and cations share almost the same diffusion coefficient, but above a critical water concentration, the anion begins to diffuse faster than the cation. We identified this composition as approximately 10% x w where the ions share the same diffusion coefficient. We found that the water at this composition seems to have a much more dramatic effect in the rotational diffusion of the anion that decreases substantially and approaches that of the anion in the diluted IL. Translational and rotational dynamics of the ions suggest that water is first incorporated in pockets in the nanostructure of the IL allowing the ions to maintain most of the cation/anion interactions present in neat IL but already disrupting some anion/cation interactions due to preferential interaction with the anion. HOESY and NOESY data show that water displays contacts both with the cation and the anion in a positive NOE regime in contrary to the negative regime found for the cation/anion and cation/cation cross-relaxation. This is in accordance with the high relative diffusion coefficient of water and suggests that water molecules can exchange between preferential location sites that allow water to maintain contacts both with the anion and cation. Copyright © 2017 John Wiley & Sons, Ltd.

  18. Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

    Science.gov (United States)

    Röhr, Merle I S; Petersen, Jens; Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland

    2013-05-10

    We wish to present the application of our field-induced surface-hopping (FISH) method to simulate nonlinear absorption dynamics induced by strong nonresonant laser fields. We provide a systematic comparison of the FISH approach with exact quantum dynamics simulations on a multistate model system and demonstrate that FISH allows for accurate simulations of nonlinear excitation processes including multiphoton electronic transitions. In particular, two different approaches for simulating two-photon transitions are compared. The first approach is essentially exact and involves the solution of the time-dependent Schrödinger equation in an extended manifold of excited states, while in the second one only transiently populated nonessential states are replaced by an effective quadratic coupling term, and dynamics is performed in a considerably smaller manifold of states. We illustrate the applicability of our method to complex molecular systems by simulating the linear and nonlinear laser-driven dynamics in zinc (Zn) porphyrin in the gas phase and in water. For this purpose, the FISH approach is connected with the quantum mechanical-molecular mechanical approach (QM/MM) which is generally applicable to large classes of complex systems. Our findings that multiphoton absorption and dynamics increase the population of higher excited states of Zn porphyrin in the nonlinear regime, in particular in solution, provides a means for manipulating excited-state properties, such as transient absorption dynamics and electronic relaxation. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. First principles molecular dynamics of metal/water interfaces under bias potential

    Science.gov (United States)

    Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

    2014-03-01

    Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

  20. Mapping global surface water inundation dynamics using synergistic information from SMAP, AMSR2 and Landsat

    Science.gov (United States)

    Du, J.; Kimball, J. S.; Galantowicz, J. F.; Kim, S.; Chan, S.; Reichle, R. H.; Jones, L. A.; Watts, J. D.

    2017-12-01

    A method to monitor global land surface water (fw) inundation dynamics was developed by exploiting the enhanced fw sensitivity of L-band (1.4 GHz) passive microwave observations from the Soil Moisture Active Passive (SMAP) mission. The L-band fw (fwLBand) retrievals were derived using SMAP H-polarization brightness temperature (Tb) observations and predefined L-band reference microwave emissivities for water and land endmembers. Potential soil moisture and vegetation contributions to the microwave signal were represented from overlapping higher frequency Tb observations from AMSR2. The resulting fwLBand global record has high temporal sampling (1-3 days) and 36-km spatial resolution. The fwLBand annual averages corresponded favourably (R=0.84, pretrievals showed favourable classification accuracy for water (commission error 31.84%; omission error 28.08%) and land (commission error 0.82%; omission error 0.99%) and seasonal wet and dry periods when compared to independent water maps derived from Landsat-8 imagery. The new fwLBand algorithms and continuing SMAP and AMSR2 operations provide for near real-time, multi-scale monitoring of global surface water inundation dynamics, potentially benefiting hydrological monitoring, flood assessments, and global climate and carbon modeling.

  1. Characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials.

    Science.gov (United States)

    Kreck, Cara A; Mancera, Ricardo L

    2014-02-20

    Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The T(g) predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials.

  2. Spatio-temporal dynamics of maize yield water constraints under climate change in Spain.

    Science.gov (United States)

    Ferrero, Rosana; Lima, Mauricio; Gonzalez-Andujar, Jose Luis

    2014-01-01

    Many studies have analyzed the impact of climate change on crop productivity, but comparing the performance of water management systems has rarely been explored. Because water supply and crop demand in agro-systems may be affected by global climate change in shaping the spatial patterns of agricultural production, we should evaluate how and where irrigation practices are effective in mitigating climate change effects. Here we have constructed simple, general models, based on biological mechanisms and a theoretical framework, which could be useful in explaining and predicting crop productivity dynamics. We have studied maize in irrigated and rain-fed systems at a provincial scale, from 1996 to 2009 in Spain, one of the most prominent "hot-spots" in future climate change projections. Our new approach allowed us to: (1) evaluate new structural properties such as the stability of crop yield dynamics, (2) detect nonlinear responses to climate change (thresholds and discontinuities), challenging the usual linear way of thinking, and (3) examine spatial patterns of yield losses due to water constraints and identify clusters of provinces that have been negatively affected by warming. We have reduced the uncertainty associated with climate change impacts on maize productivity by improving the understanding of the relative contributions of individual factors and providing a better spatial comprehension of the key processes. We have identified water stress and water management systems as being key causes of the yield gap, and detected vulnerable regions where efforts in research and policy should be prioritized in order to increase maize productivity.

  3. The role of riparian vegetation density, channel orientation and water velocity in determining river temperature dynamics

    Science.gov (United States)

    Garner, Grace; Malcolm, Iain A.; Sadler, Jonathan P.; Hannah, David M.

    2017-10-01

    A simulation experiment was used to understand the importance of riparian vegetation density, channel orientation and flow velocity for stream energy budgets and river temperature dynamics. Water temperature and meteorological observations were obtained in addition to hemispherical photographs along a ∼1 km reach of the Girnock Burn, a tributary of the Aberdeenshire Dee, Scotland. Data from nine hemispherical images (representing different uniform canopy density scenarios) were used to parameterise a deterministic net radiation model and simulate radiative fluxes. For each vegetation scenario, the effects of eight channel orientations were investigated by changing the position of north at 45° intervals in each hemispheric image. Simulated radiative fluxes and observed turbulent fluxes drove a high-resolution water temperature model of the reach. Simulations were performed under low and high water velocity scenarios. Both velocity scenarios yielded decreases in mean (≥1.6 °C) and maximum (≥3.0 °C) temperature as canopy density increased. Slow-flowing water resided longer within the reach, which enhanced heat accumulation and dissipation, and drove higher maximum and lower minimum temperatures. Intermediate levels of shade produced highly variable energy flux and water temperature dynamics depending on the channel orientation and thus the time of day when the channel was shaded. We demonstrate that in many reaches relatively sparse but strategically located vegetation could produce substantial reductions in maximum temperature and suggest that these criteria are used to inform future river management.

  4. Simple Recovery of Intracellular Gold Nanoparticles from Peanut Seedling Roots.

    Science.gov (United States)

    Raju, D; Mehta, Urmil J; Ahmad, Absar

    2015-02-01

    Fabrication of inorganic nanomaterials via a biological route witnesses the formation either extracellularly, intracellulary or both. Whereas extracellular formation of these nanomaterials is cherished owing to their easy and economical extraction and purification processes; the intracellular formation of nanomaterials, due to the lack of a proper recovery protocol has always been dreaded, as the extraction processes used so far were tedious, costly, time consuming and often resulting in very low recovery. The aim of the present study was to overcome the problems related with the extraction and recovery of intracellularly synthesized inorganic nanoparticles, and to devise a method to increasing the output, the shape, size, composition and dispersal of nanoparticles is not altered. Water proved to be much better system as it provided well dispersed, stable gold nanoparticles and higher recovery. This is the first report, where intracellular nanoparticles have been recovered using a very cost-effective and eco-friendly approach.

  5. Modeling Spatial Soil Water Dynamics in a Tropical Floodplain, East Africa

    Directory of Open Access Journals (Sweden)

    Geofrey Gabiri

    2018-02-01

    Full Text Available Analyzing the spatial and temporal distribution of soil moisture is critical for ecohydrological processes and for sustainable water management studies in wetlands. The characterization of soil moisture dynamics and its influencing factors in agriculturally used wetlands pose a challenge in data-scarce regions such as East Africa. High resolution and good-quality time series soil moisture data are rarely available and gaps are frequent due to measurement constraints and device malfunctioning. Soil water models that integrate meteorological conditions and soil water storage may significantly overcome limitations due to data gaps at a point scale. The purpose of this study was to evaluate if the Hydrus-1D model would adequately simulate soil water dynamics at different hydrological zones of a tropical floodplain in Tanzania, to determine controlling factors for wet and dry periods and to assess soil water availability. The zones of the Kilombero floodplain were segmented as riparian, middle, and fringe along a defined transect. The model was satisfactorily calibrated (coefficient of determination; R2 = 0.54–0.92, root mean square error; RMSE = 0.02–0.11 on a plot scale using measured soil moisture content at soil depths of 10, 20, 30, and 40 cm. Satisfying statistical measures (R2 = 0.36–0.89, RMSE = 0.03–0.13 were obtained when calibrations for one plot were validated with measured soil moisture for another plot within the same hydrological zone. Results show the transferability of the calibrated Hydrus-1D model to predict soil moisture for other plots with similar hydrological conditions. Soil water storage increased towards the riparian zone, at 262.8 mm/a while actual evapotranspiration was highest (1043.9 mm/a at the fringe. Overbank flow, precipitation, and groundwater control soil moisture dynamics at the riparian and middle zone, while at the fringe zone, rainfall and lateral flow from mountains control soil moisture during the

  6. Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements.

    Science.gov (United States)

    Yasaka, Yoshiro; Klein, Michael L; Nakahara, Masaru; Matubayasi, Nobuyuki

    2012-02-21

    The rotational dynamics of benzene and water in the ionic liquid (IL) 1-butyl-3-methylimidazolium chloride are studied using molecular dynamics (MD) simulation and NMR T(1) measurements. MD trajectories based on an effective potential are used to calculate the (2)H NMR relaxation time, T(1) via Fourier transform of the relevant rotational time correlation function, C(2R)(t). To compensate for the lack of polarization in the standard fixed-charge modeling of the IL, an effective ionic charge, which is smaller than the elementary charge is employed. The simulation results are in closest agreement with NMR experiments with respect to the temperature and Larmor frequency dependencies of T(1) when an effective charge of ±0.5e is used for the anion and the cation, respectively. The computed C(2R)(t) of both solutes shows a bi-modal nature, comprised of an initial non-diffusive ps relaxation plus a long-time ns tail extending to the diffusive regime. Due to the latter component, the solute dynamics is not under the motional narrowing condition with respect to the prevalent Larmor frequency. It is shown that the diffusive tail of the C(2R)(t) is most important to understand frequency and temperature dependencies of T(1) in ILs. On the other hand, the effect of the initial ps relaxation is an increase of T(1) by a constant factor. This is equivalent to an "effective" reduction of the quadrupolar coupling constant (QCC). Thus, in the NMR T(1) analysis, the rotational time correlation function can be modeled analytically in the form of aexp (-t/τ) (Lipari-Szabo model), where the constant a, the Lipari-Szabo factor, contains the integrated contribution of the short-time relaxation and τ represents the relaxation time of the exponential (diffusive) tail. The Debye model is a special case of the Lipari-Szabo model with a = 1, and turns out to be inappropriate to represent benzene and water dynamics in ILs since a is as small as 0.1. The use of the Debye model would result in

  7. The inter-relationships between urban dynamics and water resource and supply based on multitemporal analysis

    Science.gov (United States)

    Aldea, Alexandru; Aldea, Mihaela

    2016-08-01

    . In areas of rapid growth the worse problems came from the inadequate amount of potable water, the continuous deterioration of water quality and the slow progress in the water resources management and supply. The effects of urban dynamics over the water use and sustainability deserves an increasing study over the recent history in order to provide for an optimal management of the interrelationships between them.

  8. Molecular dynamics simulations of ultrathin water film confined between flat diamond plates

    Directory of Open Access Journals (Sweden)

    A.V. Khomenko

    2008-12-01

    Full Text Available Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules. Dynamical and equilibrium characteristics of the system for different values of the external load and shear force are investigated. An increase of the external load causes the transition of the film to a solidlike state. This is manifested in a decrease of the diffusion constant and in the ordering of the liquid molecules into quasidiscrete layers. For two-layer film under high loads, the molecules also become ordered parallel to the surfaces. Time dependencies of the friction force and the changes of its average value with the load are obtained. In general, the behaviour of the studied model is consistent with the experimental results obtained for simple liquids with spherical molecules.

  9. A dynamic control water distribution model of steel in continuous casting

    International Nuclear Information System (INIS)

    Fu Jianxun; Hwang, Weng-Sing; Tsai, De-Chang; Tsai, Ming Hsiu; Wang, Chien-Hsun

    2012-01-01

    After investigation in many continuous casting shop of steel, a dynamic water distribution model is proposed for flexible control on secondary cooling in continuous casting. In this model, the water cooling intensity is determined by the model casting speed instead of the real casting speed. When the casting speed is steady, the model casting speed is equal to the real casting speed. When the real casting speed is changing, the model casting speed according to calculating algorithm to adjust and approaches to the real one, but there is a time delay between them, so it can avoid the slab surface temperature fluctuated due to casting speed changes. The secondary cooling can be dynamically controlled by monitoring the model casting speed. The compare of the simulation results and the measured results reveals that the temperature field and thickness of slab shell in simulations agree very well with the real production situations.

  10. Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

    Science.gov (United States)

    Ivanov, Sergei D.; Witt, Alexander; Shiga, Motoyuki; Marx, Dominik

    2010-01-01

    Centroid molecular dynamics (CMD) is a popular method to extract approximate quantum dynamics from path integral simulations. Very recently we have shown that CMD gas phase infrared spectra exhibit significant artificial redshifts of stretching peaks, due to the so-called "curvature problem" imprinted by the effective centroid potential. Here we provide evidence that for condensed phases, and in particular for liquid water, CMD produces pronounced artificial redshifts for high-frequency vibrations such as the OH stretching band. This peculiar behavior intrinsic to the CMD method explains part of the unexpectedly large quantum redshifts of the stretching band of liquid water compared to classical frequencies, which is improved after applying a simple and rough "harmonic curvature correction."

  11. Water Cycle Dynamics in a Changing Environment: Advancing Hydrologic Science through Synthesis

    Science.gov (United States)

    Sivapalan, M.; Kumar, P.; Rhoads, B. L.; Wuebbles, D.

    2007-12-01

    As one ponders a changing environment -- climate, hydrology, land use, biogeochemical cycles, human dynamics -- there is an increasing need to understand the long term evolution of the linked component systems (e.g., climatic, hydrologic and ecological) through conceptual and quantitative models. The most challenging problem toward this goal is to understand and incorporate the rich dynamics of multiple linked systems with weak and strong coupling, and with many internal variables that exhibit multi-scale interactions. The richness of these interactions leads to fluctuations in one variable that in turn drive the dynamics of other related variables. The key question then becomes: Do these complexities lend an inherently stochastic character to the system, rendering deterministic prediction and modeling of limited value, or do they translate into constrained self- organization through which emerges order, and a limited group of "active" processes (that may change from time to time) that determine the general evolution of the system through a series of structured states with a distinct signature? This is a grand challenge for predictability and therefore requires community effort. The interconnectivity and hence synthesis of knowledge across the fields should be natural for hydrologists since the global water cycle and its regional manifestations directly correspond to the information flows for mass and energy transformations across the media, and across the disciplines. Further, the rich history of numerical, conceptual and stochastic modeling in hydrology provides the training and breadth for addressing the multi- scale, complex system dynamics challenges posed by the evolution question. Theory and observational analyses that necessitate stepping back from the existing knowledge paradigms and looking at the integrated system are needed. In this talk we will present the outlines of a new NSF-funded community effort that attempts to forge inter- disciplinary

  12. Dynamic and thermodynamic characteristics associated with the glass transition of amorphous trehalose-water mixtures.

    Science.gov (United States)

    Weng, Lindong; Elliott, Gloria D

    2014-06-21

    The glass transition temperature Tg of biopreservative formulations is important for predicting the long-term storage of biological specimens. As a complementary tool to thermal analysis techniques, which are the mainstay for determining Tg, molecular dynamics simulations have been successfully applied to predict the Tg of several protectants and their mixtures with water. These molecular analyses, however, rarely focused on the glass transition behavior of aqueous trehalose solutions, a subject that has attracted wide scientific attention via experimental approaches. Important behavior, such as hydrogen-bonding dynamics and self-aggregation has yet to be explored in detail, particularly below, or in the vicinity of, Tg. Using molecular dynamics simulations of several dynamic and thermodynamic properties, this study reproduced the supplemented phase diagram of trehalose-water mixtures (i.e., Tg as a function of the solution composition) based on experimental data. The structure and dynamics of the hydrogen-bonding network in the trehalose-water systems were also analyzed. The hydrogen-bonding lifetime was determined to be an order of magnitude higher in the glassy state than in the liquid state, while the constitution of the hydrogen-bonding network exhibited no noticeable change through the glass transition. It was also found that trehalose molecules preferred to form small, scattered clusters above Tg, but self-aggregation was substantially increased below Tg. The average cluster size in the glassy state was observed to be dependent on the trehalose concentration. Our findings provided insights into the glass transition characteristics of aqueous trehalose solutions as they relate to biopreservation.

  13. Geophysical fluid dynamics understanding (almost) everything with rotating shallow water models

    CERN Document Server

    Zeitlin, Vladimir

    2018-01-01

    The book explains the key notions and fundamental processes in the dynamics of the fluid envelopes of the Earth (transposable to other planets), and methods of their analysis, from the unifying viewpoint of rotating shallow-water model (RSW). The model, in its one- or two-layer versions, plays a distinguished role in geophysical fluid dynamics, having been used for around a century for conceptual understanding of various phenomena, for elaboration of approaches and methods, to be applied later in more complete models, for development and testing of numerical codes and schemes of data assimilations, and many other purposes. Principles of modelling of large-scale atmospheric and oceanic flows, and corresponding approximations, are explained and it is shown how single- and multi-layer versions of RSW arise from the primitive equations by vertical averaging, and how further time-averaging produces celebrated quasi-geostrophic reductions of the model. Key concepts of geophysical fluid dynamics are exposed and inte...

  14. Dynamically adaptive Lattice Boltzmann simulation of shallow water flows with the Peano framework

    KAUST Repository

    Neumann, Philipp

    2015-09-01

    © 2014 Elsevier Inc. All rights reserved. We present a dynamically adaptive Lattice Boltzmann (LB) implementation for solving the shallow water equations (SWEs). Our implementation extends an existing LB component of the Peano framework. We revise the modular design with respect to the incorporation of new simulation aspects and LB models. The basic SWE-LB implementation is validated in different breaking dam scenarios. We further provide a numerical study on stability of the MRT collision operator used in our simulations.

  15. The Dependence of Amyloid‐β Dynamics on Protein Force Fields and Water Models

    DEFF Research Database (Denmark)

    Somavarapu, Arun Kumar; Kepp, Kasper Planeta

    2015-01-01

    We studied the dynamics of Aβ40, involved in Alzheimer's disease, by using 21 methods combined from Amber03, Amber99sb‐ILDN, Charmm27, Charmm22*, OPLS‐2001, OPLS‐2006, OPLS‐2008, Gromos96‐43a1, Gromos96‐53a6, Gromos96‐54a7, and the water models SPC, TIP3P, TIP4P. Major differences in the structur...

  16. Electron Microscopy of Intracellular Protozoa

    Science.gov (United States)

    1988-12-20

    Classification) " ELECTRON MICROSCOPY OF INTRACELLULAR PROTOZOA 12. PERSONAL AUTHOR(S) Aikawa, Masamichi 13a. TYPE OF REPORT I13b. TIME COVERED 114...authors suggest that anti-CS protein antibody is important in reducing the prevalence of malaria with increasing age among persons in such areas and... Hygine 33, 220-226. 0Giudice, G.D., Engers, H.D., Tougne, C., Biro, S.S., Weiss, N., Verdini, A.S., Pessi, A., Degremont, A.A., Freyvogel, T.A., Lambert

  17. Molecular dynamics study on the microscopic details of the evaporation of water.

    Science.gov (United States)

    Mason, Phillip E

    2011-06-16

    Molecular dynamics simulations were conducted on a drop of water (containing 4890 TIP3P waters) at 350 K. About 70 evaporation events were found and characterized in enough detail to determine significant patterns relating to the mechanism of evaporation. It was found that in almost all evaporation events that a single, high-energy state immediately preceded the evaporation event. In ∼50% of the cases, this high-energy state involved a short oxygen-oxygen distance, suggesting a van der Waals collision, whereas in the remaining cases, a short hydrogen-hydrogen distance was found, suggesting an electrostatic "collision". Of the high-energy states that led to evaporation, about half occurred when the coordination number of water was 1, and about half, when the coordination number was 2. It was found that the 1-coordinated waters (∼1% of the surface waters) and 2-coordinated waters (6% of the surface waters) were responsible for almost all the evaporation events. © 2011 American Chemical Society

  18. Deuteron-NMR investigation on the dynamics of supercooled, confined water

    Energy Technology Data Exchange (ETDEWEB)

    Sattig, Matthias; Vogel, Michael [TU Darmstadt, Institut fuer Festkoerperphysik (Germany)

    2013-07-01

    The dynamical behaviour of water in the regime of the supercooled liquid is a topic of large interest. In particular, the existence of a fragile-to-strong transition (FST) at T=225K related to the transition between two distinct phases of liquid water is controversially discussed. Due to crystallization the temperature range proposed for the FST is hardly accessible in bulk water. Therefore, we confine heavy water to narrow pores in the mesoporous silicate MCM-41. This suppresses the freezing of a substantial fraction of water, enabling direct investigation of the interesting temperatures. Deuteron-NMR methods are utilised to determine the rotational correlation times τ of water on time scales from ns up to s. The spin-lattice-relaxation time T{sub 1} exhibits a typical minimum at about T = 230 K. Above this minimum the correlation times follow a Vogel-Fulcher-Tammann law. Below the minimum, two relaxation processes could be observed. The low-temperature processes show a different temperature dependence, where the curves τ(T) of all processes intersect at about T = 230 K. A comparison with literature data from neutron scattering and dielectric spectroscopy gives rise to the idea that the observed crossover is due to this intersection of processes rather than to a FST. To test this idea studies on water confined to MCM-41 with different pore sizes and fillings are in progress.

  19. Dynamic Mechanical Behavior of Dry and Water Saturated Igneous Rock with Acoustic Emission Monitoring

    Directory of Open Access Journals (Sweden)

    Jun Guo

    2018-01-01

    Full Text Available The uniaxial cyclic loading tests have been conducted to study the mechanical behavior of dry and water saturated igneous rock with acoustic emission (AE monitoring. The igneous rock samples are dried, naturally immersed, and boiled to get specimens with different water contents for the testing. The mineral compositions and the microstructures of the dry and water saturated igneous rock are also presented. The dry specimens present higher strength, fewer strains, and rapid increase of AE count subjected to the cyclic loading, which reflects the hard and brittle behavior and strong burst proneness of igneous rock. The water saturated specimens have lower peak strength, more accumulated strains, and increase of AE count during the cyclic loading. The damage of the igneous rocks with different water contents has been identified by the Felicity Ratio Analysis. The cyclic loading and unloading increase the dislocation between the mineral aggregates and the water-rock interactions further break the adhesion of the clay minerals, which jointly promote the inner damage of the igneous rock. The results suggest that the groundwater can reduce the burst proneness of the igneous rock but increase the potential support failure of the surrounding rock in igneous invading area. In addition, the results inspire the fact that the water injection method is feasible for softening the igneous rock and for preventing the dynamic disasters within the roadways and working faces located in the igneous intrusion area.

  20. Assessing the productivity change of water companies in England and Wales: A dynamic metafrontier approach.

    Science.gov (United States)

    Molinos-Senante, María; Maziotis, Alexandros; Sala-Garrido, Ramon

    2017-07-15

    The assessment of productivity change and its drivers across water companies and over time is a powerful tool for both regulators and companies when setting water tariffs. Water and sewerage companies (WaSCs) and water only companies (WoCs) provide different services. Hence, their productivity change cannot directly be evaluated jointly. In this paper and for the first time, we provide a pioneering approach to assess and compare the dynamics of productivity change of WaSCs and WoCs. To achieve this, both the traditional Malmquist productivity index and the metafrontier Malmquist productivity index and its components are computed to assess the productivity change for a sample of English and Welsh water companies over the period 2001-2014. The findings from both indices indicate that productivity for both WaSCs and WoCs did not improve during this period, mainly due to the negative shift in the production frontier which offset the positive effect of efficiency change. It is also reported that the performance of the WoCs over time was slightly better than that of the WaSCs. Finally, our study provides some insights into the relationship between productivity change and the regulatory cycle. This information is essential to improve the regulation of water and sewerage services, contributing to the long-term sustainability of the urban water cycle. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Water dynamics as affected by interaction with biomolecules and change of thermodynamic state: a neutron scattering study

    International Nuclear Information System (INIS)

    Orecchini, A; Paciaroni, A; Petrillo, C; Sebastiani, F; Sacchetti, F; De Francesco, A

    2012-01-01

    The dynamics of water as subtly perturbed by both the interaction with biomolecules and the variation of temperature and pressure has been investigated via neutron scattering spectroscopy. A measurement of inelastic neutron scattering devoted to the study of the coherent THz dynamics of water in a water-rich mixture with DNA (hydration level of 1 g DNA/15 g D 2 O) at room temperature is reported. The DNA hydration water coherent dynamics is characterised by the presence of collective modes, whose dispersion relations are similar to those observed in bulk water. These dispersion relations are well described by the interaction model developed in the case of bulk water, and the existence of a fast sound is experimentally demonstrated. The behaviour of the collective water dynamics was complemented by studying the single-particle dynamics of bulk water along the isotherm T = 298 K in the pressure range 0.1-350 MPa by means of incoherent scattering. This experiment is an attempt to simulate the change of the water molecular arrangement due to the interaction with DNA, by increasing the pressure as the presence of the biomolecule produces an increase in the density. An anomaly is found in the behaviour of the relaxation time derived from the quasi-elastic scattering signal, which can be related to the hypothetical second critical point in water. This anomaly and the transition from slow to fast sound take place in the same Q range, thus suggesting that the two phenomena could be related at some microscopic level.

  2. Seasonal dynamics of water use efficiency of typical forest and grassland ecosystems in China

    CERN Document Server

    Zhu, Xianjin; Wang, Qiufeng; Hu, Zhongmin; Han, Shijie; Yan, Junhua; Wang, Yanfen; Zhao, Liang

    2014-01-01

    We selected four sites of ChinaFLUX representing four major ecosystem types in China-Changbaishan temperate broad-leaved Korean pine mixed forest (CBS), Dinghushan subtropical evergreen broadleaved forest (DHS), Inner Mongolia temperate steppe (NM), and Haibei alpine shrub-meadow (HBGC)-to study the seasonal dynamics of ecosystem water use efficiency (WUE = GPP/ET, where GPP is gross primary productivity and ET is evapotranspiration) and factors affecting it. Our seasonal dynamics results indicated single-peak variation of WUE in CBS, NM, and HBGC, which were affected by air temperature (Ta) and leaf area index (LAI), through their effects on the partitioning of evapotranspiration (ET) into transpiration (T) (i.e., T/ET). In DHS, WUE was higher at the beginning and the end of the year, and minimum in summer. Ta and soil water content affected the seasonal dynamics of WUE through their effects on GPP/T. Our results indicate that seasonal dynamics of WUE were different because factors affecting the seasonal dyn...

  3. Effects of Water-Based Training on Static and Dynamic Balance of Older Women.

    Science.gov (United States)

    Bento, Paulo Cesar Barauce; Lopes, Maria de Fátima A; Cebolla, Elaine Cristine; Wolf, Renata; Rodacki, André L F

    2015-08-01

    The aim of this study was to evaluate the effects of a water-based exercise program on static and dynamic balance. Thirty-six older women were randomly assigned to a water-based training (3 days/week for 12 weeks) or control group. Water level was kept at the level of the xiphoid process and temperature at ∼28-30°C. Each session included aerobic activities and lower limb strength exercises. The medial-lateral, the anterior-posterior amplitude, and displacement of the center of pressure (CP-D) were measured in a quiet standing position (60 sec eyes opened and closed). The dynamic balance and 8-Foot Up-and-Go tests were also applied. Group comparisons were made using two-way analysis of variance (ANOVA) with repeated measures. No differences were found in the center of pressure variables; however, the WBT group showed better performance in the 8 Foot Up-and-Go Test after training (5.61±0.76 vs. 5.18±0.42; pwater-based training was effective in improving dynamic balance, but not static balance.

  4. Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

    Science.gov (United States)

    Allada, Rama Kumar; Lange, Kevin; Anderson, Molly

    2011-01-01

    Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA) that were developed using the Aspen Custom Modeler and Aspen Plus process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

  5. Using stochastic dynamic programming to support catchment-scale water resources management in China

    Science.gov (United States)

    Davidsen, Claus; Pereira-Cardenal, Silvio Javier; Liu, Suxia; Mo, Xingguo; Rosbjerg, Dan; Bauer-Gottwein, Peter

    2013-04-01

    A hydro-economic modelling approach is used to optimize reservoir management at river basin level. We demonstrate the potential of this integrated approach on the Ziya River basin, a complex basin on the North China Plain south-east of Beijing. The area is subject to severe water scarcity due to low and extremely seasonal precipitation, and the intense agricultural production is highly dependent on irrigation. Large reservoirs provide water storage for dry months while groundwater and the external South-to-North Water Transfer Project are alternative sources of water. An optimization model based on stochastic dynamic programming has been developed. The objective function is to minimize the total cost of supplying water to the users, while satisfying minimum ecosystem flow constraints. Each user group (agriculture, domestic and industry) is characterized by fixed demands, fixed water allocation costs for the different water sources (surface water, groundwater and external water) and fixed costs of water supply curtailment. The multiple reservoirs in the basin are aggregated into a single reservoir to reduce the dimensions of decisions. Water availability is estimated using a hydrological model. The hydrological model is based on the Budyko framework and is forced with 51 years of observed daily rainfall and temperature data. 23 years of observed discharge from an in-situ station located downstream a remote mountainous catchment is used for model calibration. Runoff serial correlation is described by a Markov chain that is used to generate monthly runoff scenarios to the reservoir. The optimal costs at a given reservoir state and stage were calculated as the minimum sum of immediate and future costs. Based on the total costs for all states and stages, water value tables were generated which contain the marginal value of stored water as a function of the month, the inflow state and the reservoir state. The water value tables are used to guide allocation decisions in

  6. Dynamics of water and ions in clays of type montmorillonite by microscopic simulation and quasi-elastic neutron scattering

    International Nuclear Information System (INIS)

    Malikova, N.

    2005-09-01

    Montmorillonite clays in low hydration states, with Na + and Cs + compensating counter ions, are investigated by a combination of microscopic simulation and quasi-elastic neutron scattering to obtain information on the local structure and dynamics of water and ions in the interlayer. At first predictions of simulation into the dynamics of water and ions at elevate temperatures are shown (0 deg C 80 deg C, pertinent for the radioactive waste disposal scenario) Marked difference is observed between the modes of diffusion of the Na + and C + counter ions. In water dynamics, a significant step towards bulk water behaviour is seen on transition from the mono- to bilayer states. Secondly, a detailed comparison between simulation and quasi-elastic neutron scattering (Neutron Spin Echo and Time-of-Flight) regarding ambient temperature water dynamics is presented. Overall, the approaches are found to be in good agreement with each other and limitations of each of the methods are clearly shown. (author)

  7. Environmental dynamics of red Noctiluca scintillans bloom in tropical coastal waters.

    Science.gov (United States)

    Baliarsingh, S K; Lotliker, Aneesh A; Trainer, Vera L; Wells, Mark L; Parida, Chandanlal; Sahu, Biraja K; Srichandan, Suchismita; Sahoo, Subhashree; Sahu, K C; Kumar, T Sinivasa

    2016-10-15

    An intense bloom of red Noctiluca scintillans (NS) occurred off the Rushikulya estuarine region along the east coast of India, an important site for mass nesting events of the vulnerable Olive Ridley sea turtle. At its peak, densities of NS were 3.3×10(5) cells-l(-1), with low relative abundance of other phytoplankton. The peak bloom coincided with high abundance of gelatinous planktivores which may have facilitated bloom development by their grazing on other zooplankton, particularly copepods. Ammonium concentrations increased by approximately 4-fold in the later stages of bloom, coincident with stable NS abundance and chlorophyll concentrations in the nano- and microplankton. This increase likely was attributable to release of intracellular ammonium accumulated through NS grazing. Dissolved oxygen concentrations decreased in sub-surface waters to near hypoxia. Micro-phytoplankton increasingly dominated chlorophyll-a biomass as the bloom declined, with diminishing picoplankton abundance likely the result of high predation by the ciliate Mesodinium rubrum. Together, these data illustrate factors that can disrupt ecosystem balance in this critically important Indian coastal region. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. An integrated system dynamics model developed for managing lake water quality at the watershed scale.

    Science.gov (United States)

    Liu, Hui; Benoit, Gaboury; Liu, Tao; Liu, Yong; Guo, Huaicheng

    2015-05-15

    A reliable system simulation to relate socioeconomic development with water environment and to comprehensively represent a watershed's dynamic features is important. In this study, after identifying lake watershed system processes, we developed a system dynamics modeling framework for managing lake water quality at the watershed scale. Two reinforcing loops (Development and Investment Promotion) and three balancing loops (Pollution, Resource Consumption, and Pollution Control) were constituted. Based on this work, we constructed Stock and Flow Diagrams that embedded a pollutant load model and a lake water quality model into a socioeconomic system dynamics model. The Dianchi Lake in Yunnan Province, China, which is the sixth largest and among the most severely polluted freshwater lakes in China, was employed as a case study to demonstrate the applicability of the model. Water quality parameters considered in the model included chemical oxygen demand (COD), total nitrogen (TN), and total phosphorus (TP). The business-as-usual (BAU) scenario and three alternative management scenarios on spatial adjustment of industries and population (S1), wastewater treatment capacity construction (S2), and structural adjustment of agriculture (S3), were simulated to assess the effectiveness of certain policies in improving water quality. Results showed that S2 is most effective scenario, and the COD, TN, and TP concentrations in Caohai in 2030 are 52.5, 10.9, and 0.8 mg/L, while those in Waihai are 9.6, 1.2, and 0.08 mg/L, with sustained development in the watershed. Thus, the model can help support the decision making required in development and environmental protection strategies. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Molecular dynamics of interfacial water and cations associated with clay minerals

    International Nuclear Information System (INIS)

    Cygan, Randall T.; Greathouse, Jeffery A.; Teich-McGoldrick, Stephanie L.; Nenoff, Tina M.; Daemen, Luke L.

    2012-01-01

    Document available in extended abstract form only. Clay mineral interfaces, including interlayer and external surfaces, play an essential role in many geochemical processes. Adsorption, dissolution, precipitation, nucleation, and growth mechanisms, in particular, are controlled by the interplay of structure, thermodynamics, kinetics, and transport at clay mineral-water interfaces. Molecular details of these geochemical processes are especially important in evaluating the fate of radionuclide waste in the environment. Such details are typically beyond the sensitivity of experimental and analytical methods and therefore require accurate models and simulations. Also, the basal surfaces and interlayers of clay minerals offer structurally constrained interfacial environments to better evaluate the local molecular chemistry. We have developed and used classical and quantum methods to examine the complex behavior of clay mineral-water interfaces and dynamics of interlayer species. Bulk structures, swelling behavior, diffusion, and adsorption processes are evaluated and compared to experimental and spectroscopic findings. In particular, inelastic neutron scattering methods provide a successful probe of vibrational behavior of interlayer species to help guide the simulations. Librations involving rock, wag, and twist motions of water molecules are particularly sensitive to the interlayer environment of smectite minerals such as montmorillonite and beidellite. Trends in librational modes for interlayer water as a function of clay structure and cation hydration energy are readily explained using structural and vibrational analysis derived from molecular simulation. Molecular dynamics simulations of virtual phases, including hydrated pyrophyllite, help to explain the behavior of interlayer water that is not associated with cation species. Additionally, we use large-scale molecular dynamics simulations of other layered minerals, such as muscovite, to evaluate adsorption

  10. Molecular dynamics simulations of proton-ordered water confined in low-diameter carbon nanotubes.

    Science.gov (United States)

    Li, Shujuan; Schmidt, Burkhard

    2015-03-21

    The present work deals with molecular dynamics simulations of water confined in single-walled carbon nanotubes (CNTs), with emphasis on the proton-ordering of water and its polarization. First, the water occupancy of open-ended armchair and zigzag CNTs immersed in water under ambient NPT conditions is calculated for various water models, and for varying Lennard-Jones parameters of the water-carbon interaction. As a function of the CNT diameter, the water density displays several oscillations before converging to the bulk value. Based on these results, the water structures encapsulated in 10 nm long armchair CNTs (n,n) with 5 ≤ n ≤ 10, are investigated under NVT conditions. Inside the smallest nanotubes (n = 5, 6) highly ferroelectric (FE), quasi-one-dimensional water chains are found while inside the other CNTs water molecules assemble into single-walled ice nanotubes (INTs). There are several, near-degenerate minimum energy INT structures: single helical structures were found for 7 ≤ n ≤ 10, in all cases in FE arrangement. In addition, a double helical INT structure was found for n = 8 with an even higher polarization. Prism-like structures were found only for 8 ≤ n ≤ 10 with various FE, ferrielectric (FI), and antiferroelectric (AF, n = 9, 10) proton ordering. The coexistence of the nearly iso-energetic FE, FI, and AF INT structures separated by high barriers renders the molecular dynamics highly metastable, typically with nanosecond timescales at room temperature. Hence, the replica exchange simulation method is used to obtain populations of different INT states at finite temperatures. Many of the FE INT structures confined in low-diameter CNTs are still prevalent at room temperature. Both helix-helix and helix-prism structural transitions are detected which can be either continuous (around 470 K for n = 8) or discontinuous (at 218 K for n = 9). Also melting-like transitions are found in which the INT structures are disrupted leading to a loss of FE

  11. Pathogenic mechanisms of intracellular bacteria.

    Science.gov (United States)

    Niller, Hans Helmut; Masa, Roland; Venkei, Annamária; Mészáros, Sándor; Minarovits, Janos

    2017-06-01

    We wished to overview recent data on a subset of epigenetic changes elicited by intracellular bacteria in human cells. Reprogramming the gene expression pattern of various host cells may facilitate bacterial growth, survival, and spread. DNA-(cytosine C5)-methyltransferases of Mycoplasma hyorhinis targeting cytosine-phosphate-guanine (CpG) dinucleotides and a Mycobacterium tuberculosis methyltransferase targeting non-CpG sites methylated the host cell DNA and altered the pattern of gene expression. Gene silencing by CpG methylation and histone deacetylation, mediated by cellular enzymes, also occurred in M. tuberculosis-infected macrophages. M. tuberculosis elicited cell type-specific epigenetic changes: it caused increased DNA methylation in macrophages, but induced demethylation, deposition of euchromatic histone marks and activation of immune-related genes in dendritic cells. A secreted transposase of Acinetobacter baumannii silenced a cellular gene, whereas Mycobacterium leprae altered the epigenotype, phenotype, and fate of infected Schwann cells. The 'keystone pathogen' oral bacterium Porphyromonas gingivalis induced local DNA methylation and increased the level of histone acetylation in host cells. These epigenetic changes at the biofilm-gingiva interface may contribute to the development of periodontitis. Epigenetic regulators produced by intracellular bacteria alter the epigenotype and gene expression pattern of host cells and play an important role in pathogenesis.

  12. Multi-scale experimental and numerical study of the structure and the dynamics of water confined in clay minerals

    International Nuclear Information System (INIS)

    Guillaud, Emmanuel Bertrand

    2017-01-01

    Clay are complex minerals with a multi-scale porosity and a remarkable ability to swell under humid atmosphere. These materials have many applications in catalysis, waste management, construction industry... However, the properties of confined water are still not fully understood, due in particular to the complexity of water itself. The aim of this work is, using mainly molecular simulations and vibrational spectroscopy, to understand the structure and the dynamics of water confined in clay minerals. To evaluate the accuracy of numerical models to describe water confined in clay minerals, and to understand the origin of its structural and dynamical properties, a large part of the work was devoted to the building blocks of clays: pure bulk water, water at the surface of a solid, and salt water. To this extent, the viscoelastic properties of water from the deeply supercooled regime to the boiling temperature were investigated using classical molecular dynamics. The evolution of the friction properties of water on a prototypical solid surface was also analyzed, and the accuracy of ab initio approaches and empirical salt models was studied. In a second part, those results were confronted to the properties of water confined in clay minerals at low and room temperature, studied both experimentally and numerically. Experimental work consisted mostly in extensive far- and -mid infrared absorption spectrometry measurements, whereas numerical work mainly consisted in empirical molecular dynamics simulations. Especially, the existence of confinement- or temperature-induced phase transitions of confined water was investigated. (author)

  13. Molecular dynamics simulation of heat transfer through a water layer between two platinum slabs

    International Nuclear Information System (INIS)

    Iype, E; Arlemark, E J; Nedea, S V; Rindt, C C M; Zondag, H A

    2012-01-01

    Heat transfer through micro channels is being investigated due to its importance in micro channel cooling applications. Molecular dynamics simulation is regarded as a potential tool for studying such microscopic phenomena in detail. However, the applicability of molecular dynamics method is limited due to scarcely known inter atomic interactions involved in complex fluids. In this study we use an empirical force field (ReaxFF), which is parameterized using accurate quantum chemical simulation results for water, to simulate heat transfer phenomena through a layer of water confined between two platinum slabs. The model for water seems to reproduce the macroscopic properties such as density, radial distribution function and diffusivity quite well. The heat transfer phenomena through a channel filled with water, which is confined by two platinum (100) surfaces are studied using ReaxFF. The model accurately predicts the formation of surface mono-layer. The heat transfer analysis shows temperature jumps near the walls which are creating significant heat transfer resistances. A low bulk density in the channel creates a multi-phase region with vapor transport in the region.

  14. A laboratory investigation of mixing dynamics between biofuels and surface waters

    Science.gov (United States)

    Wang, Xiaoxiang; Cotel, Aline

    2017-11-01

    Recently, production and usage of ethanol-blend fuels or biofuels have increased dramatically along with increasing risk of spilling into surface waters. Lack of understanding of the environmental impacts and absence of standard clean-up procedures make it crucial to study the mixing behavior between biofuels and water. Biofuels are represented by a solution of ethanol and glycol. A Plexiglas tank in conjunction with a wave generator is used to simulate the mixing of surface waters and biofuels under different natural conditions. In our previous experiments, two distinct mixing regimes were observed. One regime was driven by turbulence and the other by interfacial instabilities. However, under more realistic situations, without wind driven waves, only the first mixing regime was found. After one minute of rapid turbulent mixing, biofuels and water were fully mixed and no interface was formed. During the mixing process, chemical reactions happened simultaneously and influenced mixing dynamics. Current experiments are investigating the effect of waves on the mixing dynamics. Support from NSF CBET 1335878.

  15. Environmental variation, vegetation distribution, carbon dynamics and water/energy exchange at high latitudes

    Science.gov (United States)

    McGuire, A.D.; Wirth, C.; Apps, M.; Beringer, J.; Clein, J.; Epstein, H.; Kicklighter, D.W.; Bhatti, J.; Chapin, F. S.; De Groot, B.; Efremov, D.; Eugster, W.; Fukuda, M.; Gower, T.; Hinzman, L.; Huntley, B.; Jia, G.J.; Kasischke, E.; Melillo, J.; Romanovsky, V.; Shvidenko, A.; Vaganov, E.; Walker, D.

    2002-01-01

    The responses of high latitude ecosystems to global change involve complex interactions among environmental variables, vegetation distribution, carbon dynamics, and water and energy exchange. These responses may have important consequences for the earth system. In this study, we evaluated how vegetation distribution, carbon stocks and turnover, and water and energy exchange are related to environmental variation spanned by the network of the IGBP high latitude transects. While the most notable feature of the high latitude transects is that they generally span temperature gradients from southern to northern latitudes, there are substantial differences in temperature among the transects. Also, along each transect temperature co-varies with precipitation and photosynthetically active radiation, which are also variable among the transects. Both climate and disturbance interact to influence latitudinal patterns of vegetation and soil carbon storage among the transects, and vegetation distribution appears to interact with climate to determine exchanges of heat and moisture in high latitudes. Despite limitations imposed by the data we assembled, the analyses in this study have taken an important step toward clarifying the complexity of interactions among environmental variables, vegetation distribution, carbon stocks and turnover, and water and energy exchange in high latitude regions. This study reveals the need to conduct coordinated global change studies in high latitudes to further elucidate how interactions among climate, disturbance, and vegetation distribution influence carbon dynamics and water and energy exchange in high latitudes.

  16. Evaluating the usefulness of dynamic pollutant fate models for implementing the EU Water Framework Directive.

    Science.gov (United States)

    Gevaert, Veerle; Verdonck, Frederik; Benedetti, Lorenzo; De Keyser, Webbey; De Baets, Bernard

    2009-06-01

    The European Water Framework Directive (WFD) aims at achieving a good ecological and chemical status of surface waters in river basins by 2015. The chemical status is considered good if the Environmental Quality Standards (EQSs) are met for all substances listed on the priority list and eight additional specific emerging substances. To check compliance with these standards, the WFD requires the establishment of monitoring programmes. The minimum measuring frequency for priority substances is currently set at once per month. This can result in non-representative sampling and increased probability of misinterpretation of the surface water quality status. To assist in the classification of the water body, the combined use of monitoring data and pollutant fate models is recommended. More specifically, dynamic models are suggested, as possible exceedance of the quality standards can be predicted by such models. In the presented work, four realistic scenarios are designed and discussed to illustrate the usefulness of dynamic pollutant fate models for implementing the WFD. They comprise a combination of two priority substances and two rivers, representative for Western Europe.

  17. The Implications of Growing Bioenergy Crops on Water Resources, Carbon and Nitrogen Dynamics

    Science.gov (United States)

    Jain, A. K.; Song, Y.; Kheshgi, H. S.

    2016-12-01

    What is the potential for the crops Corn, Miscanthus and switchgrass to meet future energy demands in the U.S.A., and would they mitigate climate change by offsetting fossil fuel greenhouse gas (GHG) emissions? The large-scale cultivation of these bioenergy crops itself could also drive climate change through changes in albedo, evapotranspiration (ET), and GHG emissions. Whether these climate effects will mitigate or exacerbate climate change in the short- and long-term is uncertain. This uncertainty stems from our incomplete understanding of the effects of expanded bioenergy crop production on terrestrial water and energy balance, carbon and nitrogen dynamics, and their interactions. This study aims to understand the implications of growing large-scale bioenergy crops on water resources, carbon and nitrogen dynamics in the United States using a data-modeling framework (ISAM) that we developed. Our study indicates that both Miscanthus and Cave-in-Rock switchgrass can attain high and stable yield over parts of the Midwest, however, this high production is attained at the cost of increased soil water loss as compared to current natural vegetation. Alamo switchgrass can attain high and stable yield in the southern US without significant influence on soil water quantity.

  18. Dynamic Impacts of Water Droplets onto Icephobic Soft Surfaces at High Weber Numbers

    Science.gov (United States)

    Ma, Liqun; Liu, Yang; Hu, Hui; Wang, Wei; Kota, Arun

    2017-11-01

    An experimental investigation was performed to examine the effects of the stiffness of icephobic soft PDMS materials on the impact dynamics of water drops at high weber numbers pertinent to aircraft icing phenomena. The experimental study was performed in the Icing Research Tunnel available at Iowa State University (ISU-IRT). During the experiments, both the shear modulus of the soft PDMS surface and the Weber numbers of the impinging water droplets are controlled for the comparative study. While the shear modulus of the soft PDMS surface was changed by tuning the recipes to make the PDMS materials, the Weber number of the impinging water droplets was altered by adjusting the airflow speed in the wind tunnel. A suite of advanced flow diagnostic techniques, which include high-speed photographic imaging, digital image projection (DIP), and infrared (IR) imaging thermometry, were used to quantify the transient behavior of water droplet impingement, unsteady heat transfer and dynamic ice accreting process over the icephobic soft airfoil surfaces. The findings derived from the icing physics studies can be used to improve current icing accretion models for more accurate prediction of ice formation and accretion on aircraft wings and to develop effective anti-/deicing strategies for safer and more efficient operation of aircraft in cold weather.

  19. Estimating field-scale soil water dynamics at a heterogeneous site using multi-channel GPR

    Directory of Open Access Journals (Sweden)

    X. Pan

    2012-11-01

    Full Text Available We explore the feasibility to quantify the field-scale soil water dynamics through time series of GPR (ground-penetrating radar measurements, which bridge the gap between point measurements and field measurements. Working on a 40 m × 50 m area in a heterogeneous agricultural field, we obtain a time series of radargrams after a heavy rainfall event. The data are analysed to simultaneously yield (i a three-dimensional representation of the subsurface architecture and (ii the total soil water volume between the surface and a reflection boundary associated with the presence of paleo sand dunes or clay inclusions in a rather uniform sand matrix. We assess the precision and the accuracy of these quantities and conclude that the method is sensitive enough to capture the spatial structure of the changing soil water content in a three-dimensional heterogeneous soil during a short-duration infiltration event. While the sensitivity of the method needs to be improved, it already produced useful information to understand the observed patterns in crop height and it yielded insight into the dynamics of soil water content at this site including the effect of evaporation.

  20. Tracking atmospheric boundary layer dynamics with water vapor D-excess observations

    KAUST Repository

    Parkes, Stephen

    2015-04-01

    Stable isotope water vapor observations present a history of hydrological processes that have impacted on an air mass. Consequently, there is scope to improve our knowledge of how different processes impact on humidity budgets by determining the isotopic end members of these processes and combining them with in-situ water vapor measurements. These in-situ datasets are still rare and cover a limited geographical expanse, so expanding the available data can improve our ability to define isotopic end members and knowledge about atmospheric humidity dynamics. Using data collected from an intensive field campaign across a semi-arid grassland site in eastern Australia, we combine multiple methods including in-situ stable isotope observations to study humidity dynamics associated with the growth and decay of the atmospheric boundary layer and the stable nocturnal boundary layer. The deuterium-excess (D-excess) in water vapor is traditionally thought to reflect the sea surface temperature and relative humidity at the point of evaporation over the oceans. However, a number of recent studies suggest that land-atmosphere interactions are also important in setting the D-excess of water vapor. These studies have shown a highly robust diurnal cycle for the D-excess over a range of sites that could be exploited to better understand variations in atmospheric humidity associated with boundary layer dynamics. In this study we use surface radon concentrations as a tracer of surface layer dynamics and combine these with the D-excess observations. The radon concentrations showed an overall trend that was inversely proportional to the D-excess, with early morning entrainment of air from the residual layer of the previous day both diluting the radon concentration and increasing the D-excess, followed by accumulation of radon at the surface and a decrease in the D-excess as the stable nocturnal layer developed in the late afternoon and early evening. The stable nocturnal boundary layer

  1. Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

    Science.gov (United States)

    Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart C.

    2018-03-01

    Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

  2. Snow cover dynamics and water balance in complex high alpine terrain

    Science.gov (United States)

    Warscher, Michael; Kraller, Gabriele; Kunstmann, Harald; Strasser, Ulrich; Franz, Helmut

    2010-05-01

    The water balance in high alpine regions in its full complexity is so far insufficiently understood. High altitudinal gradients, a strong variability of meteorological variables in time and space, complex hydrogeological situations, unquantified lateral snow transport processes and heterogenous snow cover dynamics result in high uncertainties in the quantification of the water balance. To achieve interpretable modeling results we have complemented the deterministic hydrological model WaSiM-ETH with the high-alpine specific snow model AMUNDSEN. The integration of the new snow module was done to improve the modeling of water fluxes influenced by the dynamics of the snow cover, which greatly affect the water cycle in high alpine regions. To enhance the reproduction of snow deposition and ablation processes, the new approach calculates the energy balance of the snow cover considering the terrain-dependent radiation fluxes, the interaction between tree canopy and snow cover as well as lateral snow transport processes. The test site for our study is the Berchtesgaden National Park which is characterized by an extreme topography with mountain ranges covering an altitude from 607 to 2713 m.a.s.l. About one quarter of the investigated catchment area, which comprises 433 km² in total, is terrain steeper than 35°. Due to water soluble limestone being predominant in the region, a high number of subsurface water pathways (karst) exist. The results of several tracer experiments and extensive data of spring observations provide additional information to meet the challenge of modeling the unknown subsurface pathways and the complex groundwater system of the region. The validation of the new snow module is based on a dense network of meteorological stations which have been adapted to measure physical properties of the snow cover like snow water equivalent and liquid water content. We will present first results which show that the integration of the new snow module generates a

  3. Long-term dynamics of dissolved organic carbon: implications for drinking water supply.

    Science.gov (United States)

    Ledesma, José L J; Köhler, Stephan J; Futter, Martyn N

    2012-08-15

    Surface waters are the main source of drinking water in many regions. Increasing organic carbon concentrations are a cause for concern in Nordic countries since both dissolved and particulate organic carbon can transport contaminants and adversely affect drinking water treatment processes. We present a long-term study of dynamics of total (particulate and dissolved) organic carbon (TOC) concentrations in the River Fyris. This river supplies drinking water to approximately 200000 people in Uppsala, Sweden. The River Fyris is a main tributary to Lake Mälaren, which supplies drinking water to approximately 2 million people in the greater Stockholm area. Utilities responsible for drinking water supply in both Uppsala and Stockholm have expressed concerns about possible increases in TOC. We evaluate organic carbon dynamics within the Fyris catchment by calculating areal mass exports using observed TOC concentrations and modeled flows and by modeling dissolved organic carbon (as a proxy for TOC) using the dynamic, process based INCA-C model. Exports of TOC from the catchment ranged from 0.8 to 5.8 g m(-2) year(-1) in the period 1995-2010. The variation in annual exports was related to climatic variability which influenced seasonality and amount of runoff. Exports and discharge uncoupled at the end of 2008. A dramatic increase in TOC concentrations was observed in 2009, which gradually declined in 2010-2011. INCA-C successfully reproduced the intra- and inter-annual variation in concentrations during 1996-2008 and 2010-2011 but failed to capture the anomalous increase in 2009. We evaluated a number of hypotheses to explain the anomaly in 2009 TOC values, ultimately none proved satisfactory. We draw two main conclusions: there is at least one unknown or unmeasured process controlling or influencing surface water TOC and INCA-C can be used as part of the decision-making process for current and future use of rivers for drinking water supply. Copyright © 2012 Elsevier B

  4. A stochastic approach for the description of the water balance dynamics in a river basin

    Directory of Open Access Journals (Sweden)

    S. Manfreda

    2008-09-01

    Full Text Available The present paper introduces an analytical approach for the description of the soil water balance dynamics over a schematic river basin. The model is based on a stochastic differential equation where the rainfall forcing is interpreted as an additive noise in the soil water balance. This equation can be solved assuming known the spatial distribution of the soil moisture over the basin transforming the two-dimensional problem in space in a one dimensional one. This assumption is particularly true in the case of humid and semihumid environments, where spatial redistribution becomes dominant producing a well defined soil moisture pattern. The model allowed to derive the probability density function of the saturated portion of a basin and of its relative saturation. This theory is based on the assumption that the soil water storage capacity varies across the basin following a parabolic distribution and the basin has homogeneous soil texture and vegetation cover. The methodology outlined the role played by the soil water storage capacity distribution of the basin on soil water balance. In particular, the resulting probability density functions of the relative basin saturation were found to be strongly controlled by the maximum water storage capacity of the basin, while the probability density functions of the relative saturated portion of the basin are strongly influenced by the spatial heterogeneity of the soil water storage capacity. Moreover, the saturated areas reach their maximum variability when the mean rainfall rate is almost equal to the soil water loss coefficient given by the sum of the maximum rate of evapotranspiration and leakage loss in the soil water balance. The model was tested using the results of a continuous numerical simulation performed with a semi-distributed model in order to validate the proposed theoretical distributions.

  5. Fuzzy logic applied to the modeling of water dynamics in an Oxisol in northeastern Brazil

    Directory of Open Access Journals (Sweden)

    Antônio Cláudio Marques Afonso

    2014-04-01

    Full Text Available Modeling of water movement in non-saturated soil usually requires a large number of parameters and variables, such as initial soil water content, saturated water content and saturated hydraulic conductivity, which can be assessed relatively easily. Dimensional flow of water in the soil is usually modeled by a nonlinear partial differential equation, known as the Richards equation. Since this equation cannot be solved analytically in certain cases, one way to approach its solution is by numerical algorithms. The success of numerical models in describing the dynamics of water in the soil is closely related to the accuracy with which the water-physical parameters are determined. That has been a big challenge in the use of numerical models because these parameters are generally difficult to determine since they present great spatial variability in the soil. Therefore, it is necessary to develop and use methods that properly incorporate the uncertainties inherent to water displacement in soils. In this paper, a model based on fuzzy logic is used as an alternative to describe water flow in the vadose zone. This fuzzy model was developed to simulate the displacement of water in a non-vegetated crop soil during the period called the emergency phase. The principle of this model consists of a Mamdani fuzzy rule-based system in which the rules are based on the moisture content of adjacent soil layers. The performances of the results modeled by the fuzzy system were evaluated by the evolution of moisture profiles over time as compared to those obtained in the field. The results obtained through use of the fuzzy model provided satisfactory reproduction of soil moisture profiles.

  6. Spatiotemporal Dynamics of Ammonia-Oxidizing Thaumarchaeota in Distinct Arctic Water Masses

    Directory of Open Access Journals (Sweden)

    Oliver Müller

    2018-01-01

    Full Text Available One of the most abundant archaeal groups on Earth is the Thaumarchaeota. They are recognized as major contributors to marine ammonia oxidation, a crucial step in the biogeochemical cycling of nitrogen. Their universal success is attributed to a high genomic flexibility and niche adaptability. Based on differences in the gene coding for ammonia monooxygenase subunit A (amoA, two different ecotypes with distinct distribution patterns in the water column have been identified. We used high-throughput sequencing of 16S rRNA genes combined with archaeal amoA functional gene clone libraries to investigate which environmental factors are driving the distribution of Thaumarchaeota ecotypes in the Atlantic gateway to the Arctic Ocean through an annual cycle in 2014. We observed the characteristic vertical pattern of Thaumarchaeota abundance with high values in the mesopelagic (>200 m water throughout the entire year, but also in the epipelagic (<200 m water during the dark winter months (January, March and November. The Thaumarchaeota community was dominated by three OTUs which on average comprised 76% ± 11 and varied in relative abundance according to water mass characteristics and not to depth or ammonium concentration, as suggested in previous studies. The ratios of the abundance of the different OTU types were similar to that of the functional amoA water cluster types. Together, this suggests a strong selection of ecotypes within different water masses, supporting the general idea of water mass characteristics as an important factor in defining microbial community structure. If indeed, as suggested in this study, Thaumarchaeota population dynamics are controlled by a set of factors, described here as water mass characteristics and not just depth alone, then changes in water mass flow will inevitably affect the distribution of the different ecotypes.

  7. Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions

    Science.gov (United States)

    Biswas, Rajib; Bagchi, Biman

    2018-01-01

    In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the

  8. Integrated System Dynamics Modelling for water scarcity assessment: case study of the Kairouan region.

    Science.gov (United States)

    Sušnik, Janez; Vamvakeridou-Lyroudia, Lydia S; Savić, Dragan A; Kapelan, Zoran

    2012-12-01

    A System Dynamics Model (SDM) assessing water scarcity and potential impacts of socio-economic policies in a complex hydrological system is developed. The model, simulating water resources deriving from numerous catchment sources and demand from four sectors (domestic, industrial, agricultural, external pumping), contains multiple feedback loops and sub-models. The SDM is applied to the Merguellil catchment, Tunisia; the first time such an integrated model has been developed for the water scarce Kairouan region. The application represents an early step in filling a critical research gap. The focus of this paper is to a) assess the applicability of SDM for assessment of the evolution of a water-scarce catchment and b) to analyse the current and future behaviour of the catchment to evaluate water scarcity, focusing on understanding trends to inform policy. Baseline results indicate aquifer over-exploitation, agreeing with observed trends. If current policy and social behaviour continue, serious aquifer depletion is possible in the not too distant future, with implications for the economy and environment. This is unlikely to occur because policies preventing depletion will be implemented. Sensitivity tests were carried out to show which parameters most impacted aquifer behaviour. Results show non-linear model behaviour. Some tests showed negligible change in behaviour. Others showed unrealistic exponential changes in demand, revenue and aquifer water volume. Policy-realistic parameters giving the greatest positive impact on model behaviour were those controlling per-capita domestic water demand and the pumped volume to coastal cities. All potentially beneficial policy options should be considered, giving the best opportunity for preservation of Kairouan aquifer water quantity/quality, ecologically important habitats and the agricultural socio-economic driver of regional development. SDM is a useful tool for assessing the potential impacts of possible policy measures

  9. Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces

    Science.gov (United States)

    English, Niall J.; Kavathekar, Ritwik S.; MacElroy, J. M. D.

    2012-12-01

    Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.

  10. A molecular dynamics simulation of sodium pentadecyl sulphonate (SPDS)/water system

    International Nuclear Information System (INIS)

    Arsenyan, L.H.; Poghosyan, A.H.; Shahinyan, A.A.

    2008-07-01

    We have carried out a molecular dynamics simulation of a sodium pentadecylsulfonate (SPDS)/water system consisting of 64PDS/1200water and 512PDS/9000water molecules, correspondingly. The overall simulation time for both cases reaches up to 60ns and the simulation was performed using the NAMD code with CHARMM27 force field. The main parameters of the system have been calculated and compared with available X-ray diffraction findings. For large system, after a couple of ns, we receive the molecule's hydrocarbon chains tilt in the opposite sense in layers and reducing the system size leads to the decrease of the average angle between bilayer normal and chain vector. At the end of 50ns of a simulation run we achieve the crystalline-like structure of hydrocarbon packing. For both cases, we obtain tilted hydrocarbon chains packing and the average angle between bilayer normal and chain vector is estimated to be about 13 deg. and 10 deg. (author)

  11. Molecular Dynamic Simulation of Water Vapor and Determination of Diffusion Characteristics in the Pore

    Science.gov (United States)

    Nikonov, Eduard G.; Pavluš, Miron; Popovičová, Mária

    2018-02-01

    One of the varieties of pores, often found in natural or artificial building materials, are the so-called blind pores of dead-end or saccate type. Three-dimensional model of such kind of pore has been developed in this work. This model has been used for simulation of water vapor interaction with individual pore by molecular dynamics in combination with the diffusion equation method. Special investigations have been done to find dependencies between thermostats implementations and conservation of thermodynamic and statistical values of water vapor - pore system. The two types of evolution of water - pore system have been investigated: drying and wetting of the pore. Full research of diffusion coefficient, diffusion velocity and other diffusion parameters has been made.

  12. Multi-scale Food Energy and Water Dynamics in the Blue Nile Highlands

    Science.gov (United States)

    Zaitchik, B. F.; Simane, B.; Block, P. J.; Foltz, J.; Mueller-Mahn, D.; Gilioli, G.; Sciarretta, A.

    2017-12-01

    The Ethiopian highlands are often called the "water tower of Africa," giving rise to major transboundary rivers. Rapid hydropower development is quickly transforming these highlands into the "power plant of Africa" as well. For local people, however, they are first and foremost a land of small farms, devoted primarily to subsistence agriculture. Under changing climate, rapid national economic growth, and steadily increasing population and land pressures, these mountains and their inhabitants have become the focal point of a multi-scale food-energy-water nexus with significant implications across East Africa. Here we examine coupled natural-human system dynamics that emerge when basin and nation scale resource development strategies are superimposed on a local economy that is largely subsistence based. Sensitivity to local and remote climate shocks are considered, as is the role of Earth Observation in understanding and informing management of food-energy-water resources across scales.

  13. Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

    DEFF Research Database (Denmark)

    Rønnest, A. K.; Peters, Günther H.J.; Hansen, Flemming Yssing

    2016-01-01

    Molecular dynamics simulations have been used to investigate the influence of the valency of counter-ions on the structure of freestanding bilayer membranes of the anionic 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) lipid at 310 K and 1 atm. At this temperature, the membrane is in the fluid...... compared to experimental results and used to determine an average diffusion constant for all water molecules in the system. On extrapolating the diffusion constants inferred