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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. Collective Dynamics of Intracellular Water in Living Cells

    Science.gov (United States)

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

    2012-02-01

    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.

  3. 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

    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......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......2O in a dose-dependent manner. These results offer a new insight into the coupling of an emergent intensive physicochemical property of the cell, i.e. cell-wide water dipolar relaxation, and a central metabolite (ATP) produced by a robustly oscillating metabolic process....

  4. 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.

  5. Cytoskeletal Network Morphology Regulates Intracellular Transport Dynamics

    Science.gov (United States)

    Ando, David; Korabel, Nickolay; Huang, Kerwyn Casey; Gopinathan, Ajay

    2015-01-01

    Intracellular transport is essential for maintaining proper cellular function in most eukaryotic cells, with perturbations in active transport resulting in several types of disease. Efficient delivery of critical cargos to specific locations is accomplished through a combination of passive diffusion and active transport by molecular motors that ballistically move along a network of cytoskeletal filaments. Although motor-based transport is known to be necessary to overcome cytoplasmic crowding and the limited range of diffusion within reasonable timescales, the topological features of the cytoskeletal network that regulate transport efficiency and robustness have not been established. Using a continuum diffusion model, we observed that the time required for cellular transport was minimized when the network was localized near the nucleus. In simulations that explicitly incorporated network spatial architectures, total filament mass was the primary driver of network transit times. However, filament traps that redirect cargo back to the nucleus caused large variations in network transport. Filament polarity was more important than filament orientation in reducing average transit times, and transport properties were optimized in networks with intermediate motor on and off rates. Our results provide important insights into the functional constraints on intracellular transport under which cells have evolved cytoskeletal structures, and have potential applications for enhancing reactions in biomimetic systems through rational transport network design. PMID:26488648

  6. Cytoskeletal Network Morphology Regulates Intracellular Transport Dynamics.

    Science.gov (United States)

    Ando, David; Korabel, Nickolay; Huang, Kerwyn Casey; Gopinathan, Ajay

    2015-10-20

    Intracellular transport is essential for maintaining proper cellular function in most eukaryotic cells, with perturbations in active transport resulting in several types of disease. Efficient delivery of critical cargos to specific locations is accomplished through a combination of passive diffusion and active transport by molecular motors that ballistically move along a network of cytoskeletal filaments. Although motor-based transport is known to be necessary to overcome cytoplasmic crowding and the limited range of diffusion within reasonable timescales, the topological features of the cytoskeletal network that regulate transport efficiency and robustness have not been established. Using a continuum diffusion model, we observed that the time required for cellular transport was minimized when the network was localized near the nucleus. In simulations that explicitly incorporated network spatial architectures, total filament mass was the primary driver of network transit times. However, filament traps that redirect cargo back to the nucleus caused large variations in network transport. Filament polarity was more important than filament orientation in reducing average transit times, and transport properties were optimized in networks with intermediate motor on and off rates. Our results provide important insights into the functional constraints on intracellular transport under which cells have evolved cytoskeletal structures, and have potential applications for enhancing reactions in biomimetic systems through rational transport network design. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  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. 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...

  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. Dynamic intracellular localization of Dazl protein during Xenopus germline development.

    Science.gov (United States)

    Tada, Haru; Orii, Hidefumi

    2015-08-01

    Xenopus dazl encoding an RNA-binding protein has been identified as a component of the germ plasm and is involved in the migration and differentiation of the primordial germ cells (PGCs). Here, we investigated the intracellular localization of Dazl in germline cells throughout the lifetime of Xenopus. In early embryogenesis, Dazl was detected initially in the germ plasm and then translocated to a perinuclear region. Then, it was detected within the nucleus in PGCs. Dazl was observed only in the cytoplasm in PGCs when sex differentiation began in the gonads. Dazl was distributed in both the nucleus and cytoplasm of the primary oogonium and spermatogonium, but only in the cytoplasm of the secondary oogonium and spermatogonium. In spermatocytes, Dazl was distributed throughout cytoplasm and localized at the spindles and cytoplasm during meiosis. Then, it was detected as speckles in the nucleus in the round spermatid. The dynamic intracellular localization suggests that Dazl is a multifunctional protein regulating RNA metabolism required for Xenopus germline development.

  11. Probing the metabolic water contribution to intracellular water using oxygen isotope ratios of PO4

    Science.gov (United States)

    Li, Hui; Yu, Chan; Wang, Fei; Chang, Sae Jung; Yao, Jun; Blake, Ruth E.

    2016-05-01

    Knowledge of the relative contributions of different water sources to intracellular fluids and body water is important for many fields of study, ranging from animal physiology to paleoclimate. The intracellular fluid environment of cells is challenging to study due to the difficulties of accessing and sampling the contents of intact cells. Previous studies of multicelled organisms, mostly mammals, have estimated body water composition—including metabolic water produced as a byproduct of metabolism—based on indirect measurements of fluids averaged over the whole organism (e.g., blood) combined with modeling calculations. In microbial cells and aquatic organisms, metabolic water is not generally considered to be a significant component of intracellular water, due to the assumed unimpeded diffusion of water across cell membranes. Here we show that the 18O/16O ratio of PO4 in intracellular biomolecules (e.g., DNA) directly reflects the O isotopic composition of intracellular water and thus may serve as a probe allowing direct sampling of the intracellular environment. We present two independent lines of evidence showing a significant contribution of metabolic water to the intracellular water of three environmentally diverse strains of bacteria. Our results indicate that ˜30-40% of O in PO4 comprising DNA/biomass in early stationary phase cells is derived from metabolic water, which bolsters previous results and also further suggests a constant metabolic water value for cells grown under similar conditions. These results suggest that previous studies assuming identical isotopic compositions for intracellular/extracellular water may need to be reconsidered.

  12. Probing the metabolic water contribution to intracellular water using oxygen isotope ratios of PO4

    Science.gov (United States)

    Li, Hui; Yu, Chan; Wang, Fei; Chang, Sae Jung; Yao, Jun; Blake, Ruth E.

    2016-01-01

    Knowledge of the relative contributions of different water sources to intracellular fluids and body water is important for many fields of study, ranging from animal physiology to paleoclimate. The intracellular fluid environment of cells is challenging to study due to the difficulties of accessing and sampling the contents of intact cells. Previous studies of multicelled organisms, mostly mammals, have estimated body water composition—including metabolic water produced as a byproduct of metabolism—based on indirect measurements of fluids averaged over the whole organism (e.g., blood) combined with modeling calculations. In microbial cells and aquatic organisms, metabolic water is not generally considered to be a significant component of intracellular water, due to the assumed unimpeded diffusion of water across cell membranes. Here we show that the 18O/16O ratio of PO4 in intracellular biomolecules (e.g., DNA) directly reflects the O isotopic composition of intracellular water and thus may serve as a probe allowing direct sampling of the intracellular environment. We present two independent lines of evidence showing a significant contribution of metabolic water to the intracellular water of three environmentally diverse strains of bacteria. Our results indicate that ∼30–40% of O in PO4 comprising DNA/biomass in early stationary phase cells is derived from metabolic water, which bolsters previous results and also further suggests a constant metabolic water value for cells grown under similar conditions. These results suggest that previous studies assuming identical isotopic compositions for intracellular/extracellular water may need to be reconsidered. PMID:27170190

  13. 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...

  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. 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.

  16. Role of time delay on intracellular calcium dynamics driven by non-Gaussian noises.

    Science.gov (United States)

    Duan, Wei-Long; Zeng, Chunhua

    2016-04-28

    Effect of time delay (τ) on intracellular calcium dynamics with non-Gaussian noises in transmission processes of intracellular Ca(2+) is studied by means of second-order stochastic Runge-Kutta type algorithm. By simulating and analyzing time series, normalized autocorrelation function, and characteristic correlation time of cytosolic and calcium store's Ca(2+) concentration, the results exhibit: (i) intracellular calcium dynamics's time coherence disappears and stability strengthens as τ → 0.1s; (ii) for the case of τ short, but they trend to a level line as τ → 0.1s, and for the case of τ > 0.1s, they show different variation as τ increases, the former changes from underdamped motion to a level line, but the latter changes from damped motion to underdamped motion; and (iii) at the moderate value of time delay, reverse resonance occurs both in cytosol and calcium store.

  17. Dynamical properties of water in living cells

    Science.gov (United States)

    Piazza, Irina; Cupane, Antonio; Barbier, Emmanuel L.; Rome, Claire; Collomb, Nora; Ollivier, Jacques; Gonzalez, Miguel A.; Natali, Francesca

    2018-02-01

    With the aim of studying the effect of water dynamics on the properties of biological systems, in this paper, we present a quasi-elastic neutron scattering study on three different types of living cells, differing both in their morphological and tumor properties. The measured scattering signal, which essentially originates from hydrogen atoms present in the investigated systems, has been analyzed using a global fitting strategy using an optimized theoretical model that considers various classes of hydrogen atoms and allows disentangling diffusive and rotational motions. The approach has been carefully validated by checking the reliability of the calculation of parameters and their 99% confidence intervals. We demonstrate that quasi-elastic neutron scattering is a suitable experimental technique to characterize the dynamics of intracellular water in the angstrom/picosecond space/time scale and to investigate the effect of water dynamics on cellular biodiversity.

  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. 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.

  1. 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

  2. 35Cl- and 2H NMR measurement of intracellular water volume in renal proximal tubules

    International Nuclear Information System (INIS)

    Hoffman, D.; Kumar, A.M.; Spitzer, A.; Gupta, R.K.

    1986-01-01

    Knowledge of cell water volume is essential for the calculation of concentrations of intracellular ions and metabolites in kidney tubules. The authors have developed a method which utilizes 35 Cl - NMR as a measure of extracellular volume and 2 H NMR in combination with a membrane-impermeant shift reagent Dy(DTPA) as a measure of the ratio of intra- and extracellular water volumes. Measurement of extracellular volume by 35 Cl - NMR is possible since intracellular 35 Cl - resonance is broadened beyond detection in most cells. The 2 H NMR measurements exploit the fact that only extracellular water is in direct contact with Dy(DTPA). However, rapid exchange of water across the cell membrane results in only a single 2 H 2 O resonance at a chemical shift which is a weighted average of the shifted extra- and unshifted intracellular water resonances. Denoting the extracellular volume as a fraction of the total volume by S/sub o/, and as a fraction of the total water volume by H/sub o/, the fractional cell water content, W = [(1/H/sub o/) -1]/[(1/S/sub o/)-1], can be calculated. Rat proximal tubule suspensions were prepared by the method developed in their laboratory. The water content was found to be 76.9 +/- 5% (anti +/- x SD, n = 4) at room temperature and 78.6% at 37 0 C. Increasing extracellular osmolality from 295 to 330 mosm/kg, by addition of mannitol, decreased the water content to 70.8%. The authors results are in good agreement with the previously reported values of 69-82%, obtained by other methods. Thus, NMR is an accurate, noninvasive method for measuring the water content of renal cells

  3. Nanoscale live cell optical imaging of the dynamics of intracellular microvesicles in neural cells.

    Science.gov (United States)

    Lee, Sohee; Heo, Chaejeong; Suh, Minah; Lee, Young Hee

    2013-11-01

    Recent advances in biotechnology and imaging technology have provided great opportunities to investigate cellular dynamics. Conventional imaging methods such as transmission electron microscopy, scanning electron microscopy, and atomic force microscopy are powerful techniques for cellular imaging, even at the nanoscale level. However, these techniques have limitations applications in live cell imaging because of the experimental preparation required, namely cell fixation, and the innately small field of view. In this study, we developed a nanoscale optical imaging (NOI) system that combines a conventional optical microscope with a high resolution dark-field condenser (Cytoviva, Inc.) and halogen illuminator. The NOI system's maximum resolution for live cell imaging is around 100 nm. We utilized NOI to investigate the dynamics of intracellular microvesicles of neural cells without immunocytological analysis. In particular, we studied direct, active random, and moderate random dynamic motions of intracellular microvesicles and visualized lysosomal vesicle changes after treatment of cells with a lysosomal inhibitor (NH4Cl). Our results indicate that the NOI system is a feasible, high-resolution optical imaging system for live small organelles that does not require complicated optics or immunocytological staining processes.

  4. Investigation of Intracellular Free Ca2+ Concentration Dynamics with Fluorescence Methods

    Directory of Open Access Journals (Sweden)

    Figen Cicek

    2016-09-01

    Full Text Available Most of the extracellular stimulus arrive to the cell membrane result with the increase in cytoplasmic free Ca2+ concentration [Ca2+]i. Because of the huge Ca2+ concentration differences between the cytoplasm ( and #8776;10-7 M and extracellular fluid and endoplasmic reticulum (ER - which is the major Ca2+ storage organelle in especially non electrically excitable cells ( and #8776;10-3 M, a large electro-chemical gradient repel Ca2+ to the plasma or ER. Therefore a signal which temporarily opens Ca2+ channels, induce a fast influx of Ca2+ through the cytosol and increase the its concentration about 10-20 fold. At this organization free Ca2+ functions as a intracellular signalling molecule and a second messenger. In this way many intracellular signalling proteins activated and cellular functions like gene expression, secretion, cell proliferation and division, apoptosis, and also myocyte contraction, endocrine cell degranulation and neuronal transmission are regulated. Thus, the key role of Ca2+ in many intracellular process, makes the dynamic measurements necessary for an understanding of the signalling mechanisms. Fluorescence imaging techniques make possible of monitoring the spatiotemporal Ca2+ response patterns in cytoplasm. In the last decades, especially their ease of loading, and minimum manipulations to the cell homeostasis, make these techniques unique with respect to the other methods. [Archives Medical Review Journal 2016; 25(3.000: 319-334

  5. 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.

  6. 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.

  7. Amniotic fluid water dynamics

    NARCIS (Netherlands)

    Beall, M. H.; van den Wijngaard, J. P. H. M.; van Gemert, M. J. C.; Ross, M. G.

    2007-01-01

    Water arrives in the mammalian gestation from the maternal circulation across the placenta. It then circulates between the fetal water compartments, including the fetal body compartments, the placenta and the amniotic fluid. Amniotic fluid is created by the flow of fluid from the fetal lung and

  8. Intracellular hepatitis C modeling predicts infection dynamics and viral protein mechanisms.

    Science.gov (United States)

    Aunins, Thomas R; Marsh, Katherine A; Subramanya, Gitanjali; Uprichard, Susan L; Perelson, Alan S; Chatterjee, Anushree

    2018-03-21

    Hepatitis C virus infection is a global health problem, with nearly 2 million new infections occurring every year and up to 85% of these becoming chronic infections that pose serious long-term health risks. To effectively reduce the prevalence of HCV infection and associated diseases, it is important to understand the intracellular dynamics of the viral lifecycle. Here, we present a detailed mathematical model that represents the full hepatitis C lifecycle. It is the first full HCV model to be fit to acute intracellular infection data and the first to explore the functions of distinct viral proteins, probing multiple hypotheses of cis - and trans -acting mechanisms to provide insights for drug targeting. Model parameters were derived from the literature, experiments, and fitting to experimental intracellular viral RNA, extracellular viral titer, and HCV core and NS3 protein kinetic data from viral inoculation to steady-state. Our model predicts faster rates for protein translation and polyprotein cleavage than previous replicon models and demonstrates that the processes of translation and synthesis of viral RNA have the most influence on the levels of the species we tracked in experiments. Overall, our experimental data and the resulting mathematical infection model reveal information about the regulation of core protein during infection, produce specific insights into the roles of the viral core, NS5A, and NS5B proteins, and demonstrate the sensitivities of viral proteins and RNA to distinct reactions within the lifecycle. IMPORTANCE We have designed a model for the full lifecycle of hepatitis C virus. Past efforts have largely focused on modeling hepatitis C replicon systems, in which transfected subgenomic HCV RNA maintains autonomous replication in the absence of virion production or spread. We started with the general structure of these previous replicon models and expanded to create a model that incorporates the full virus lifecycle as well as additional

  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. 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

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

    Science.gov (United States)

    Feijó Delgado, Francisco; Cermak, Nathan; 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.

  13. Dynamics of the cytoskeleton: How much does water matter?

    Science.gov (United States)

    Lenormand, Guillaume; Millet, Emil; Park, Chan Young; Hardin, C. Corey; Butler, James P.; Moldovan, Nicanor I.; Fredberg, Jeffrey J.

    2011-06-01

    The principal constituent of the living cell is water. The role of the hydration shell and bulk H2O solvent is well recognized in the dynamics of isolated proteins, but the role of water in the dynamics of the integrated living cytoskeleton (CSK) remains obscure. Here we report a direct connection of dynamics of water to dynamics of the integrated CSK. The latter are known to be scale-free and to hinge upon a frequency f0 that is roughly invariant across cell types. Although f0 is comparable in magnitude to the rotational relaxation frequency of water (gigahertz range), the physical basis of f0 remains unknown. Using the human airway smooth muscle cell as a model system, we show here that replacing water acutely with deuterium oxide impacts CSK dynamics in major ways, slowing CSK remodeling dynamics appreciably, and lowering f0 by up to four orders of magnitude. Although these observations do not distinguish contributions of bulk solvent versus hydration shell, they suggest a unifying hypothesis, namely, that dynamics of integrated CSK networks are slaved in a direct fashion to fluctuations arising in intracellular water.

  14. 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.

  15. 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.

  16. Analytic derivation of bacterial growth laws from a simple model of intracellular chemical dynamics.

    Science.gov (United States)

    Pandey, Parth Pratim; Jain, Sanjay

    2016-09-01

    Experiments have found that the growth rate and certain other macroscopic properties of bacterial cells in steady-state cultures depend upon the medium in a surprisingly simple manner; these dependencies are referred to as 'growth laws'. Here we construct a dynamical model of interacting intracellular populations to understand some of the growth laws. The model has only three population variables: an amino acid pool, a pool of enzymes that transport an external nutrient and produce the amino acids, and ribosomes that catalyze their own and the enzymes' production from the amino acids. We assume that the cell allocates its resources between the enzyme sector and the ribosomal sector to maximize its growth rate. We show that the empirical growth laws follow from this assumption and derive analytic expressions for the phenomenological parameters in terms of the more basic model parameters. Interestingly, the maximization of the growth rate of the cell as a whole implies that the cell allocates resources to the enzyme and ribosomal sectors in inverse proportion to their respective 'efficiencies'. The work introduces a mathematical scheme in which the cellular growth rate can be explicitly determined and shows that two large parameters, the number of amino acid residues per enzyme and per ribosome, are useful for making approximations.

  17. 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

  18. Dynamic modulation of intracellular glucose imaged in single cells using a FRET-based glucose nanosensor

    OpenAIRE

    John, Scott A.; Ottolia, Michela; Weiss, James N.; Ribalet, Bernard

    2007-01-01

    To study intracellular glucose homeostasis, the glucose nanosensor FLIPglu-600µM, which undergoes changes in fluorescence resonance energy transfer (FRET) upon interaction with glucose, was expressed in four mammalian cell lines: COS-7, CHO, HEK293, and C2C12. Upon addition of extracellular glucose, the intracellular FRET ratio decreased rapidly as intracellular glucose increased. The kinetics were fast (τ =5 to 15 s) in COS and C2C12 cells and slow (τ =20 to 40 s) in HEK and CHO cells. Upon ...

  19. 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

  20. Muscle glycogen depletion does not alter segmental extracellular and intracellular water distribution measured using bioimpedance spectroscopy.

    Science.gov (United States)

    Shiose, Keisuke; Yamada, Yosuke; Motonaga, Keiko; Takahashi, Hideyuki

    2018-02-08

    Although each gram of glycogen is well known to bind 2.7-4.0 g of water, no studies have been conducted on the effect of muscle glycogen depletion on body water distribution. We investigated changes in extracellular and intracellular water (ECW and ICW) distribution in each body segment in muscle glycogen-depletion and glycogen-recovery condition using segmental bioimpedance spectroscopy technique (BIS). Twelve male subjects consumed 7.0 g.kg body mass -1 of indigestible (glycogen-depleted group) or digestible (glycogen-recovered group) carbohydrate for 24 hours after a glycogen-depletion cycling exercise. Muscle glycogen content using 13 C-magnetic resonance spectroscopy, blood hydration status, body composition, and ECW and ICW content of the arm, trunk, and leg using BIS were measured. Muscle glycogen content at the thigh muscles decreased immediately after exercise (glycogen-depleted group, 71.6 {plus minus} 12.1 to 25.5 {plus minus} 10.1 mmol.kg -1 wet wt; glycogen-recovered group, 76.2 {plus minus} 16.4 to 28.1 {plus minus} 16.8 mmol.kg -1 wet wt) and recovered in the glycogen-recovered group (72.7 {plus minus} 21.2 mmol.kg -1 wet wt), but not in the glycogen-depleted group (33.2 {plus minus} 12.6 mmol.kg -1 wet wt) 24 hours post-exercise. Fat-free mass decreased in the glycogen-depleted group ( P glycogen-recovered group 24 hours post-exercise. However, no changes were observed in ECW and ICW content at the leg in both groups. Our results suggested that glycogen depletion per se does not alter body water distribution as estimated via BIS. This information is valuable in assessing body composition using BIS in athletes who show variable glycogen status during training and recovery.

  1. The effect of solution nonideality on modeling transmembrane water transport and diffusion-limited intracellular ice formation during cryopreservation

    Science.gov (United States)

    Zhao, Gang; Takamatsu, Hiroshi; He, Xiaoming

    2014-04-01

    A new model was developed to predict transmembrane water transport and diffusion-limited ice formation in cells during freezing without the ideal-solution assumption that has been used in previous models. The model was applied to predict cell dehydration and intracellular ice formation (IIF) during cryopreservation of mouse oocytes and bovine carotid artery endothelial cells in aqueous sodium chloride (NaCl) solution with glycerol as the cryoprotectant or cryoprotective agent. A comparison of the predictions between the present model and the previously reported models indicated that the ideal-solution assumption results in under-prediction of the amount of intracellular ice at slow cooling rates (cryopreservation for practical applications.

  2. 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.

  3. 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 ...

  4. 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.)

  5. 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

  6. 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

  7. Transport phenomena in intracellular calcium dynamics driven by non-Gaussian noises

    Science.gov (United States)

    Lin, Ling; Duan, Wei-Long

    2018-02-01

    The role of non-Gaussian noises on transport characteristic of Ca2+ in intracellular calcium oscillation system driven by non-Gaussian noises is studied by means of second-order stochastic Runge-Kutta type algorithm. The statistical properties of velocity of cytosolic and calcium store's Ca2+ concentration are simulated. The results exhibit, as parameter p(which is used to control the degree of the departure from the non-Gaussian noise and Gaussian noise.)increases, calcium in cytosol shows positive, zero, and negative transport, but in calcium store always hold positive value. As non-Gaussian noises increase, calcium in cytosol appears negative and zero transport, and in calcium store appears positive transport. As correlation time of non-Gaussian noises varies, calcium in both cytosol and calcium store occur negative, zero, and positive 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. Excess water dynamics in hydrotalcite: QENS study

    Indian Academy of Sciences (India)

    Abstract. Results of the quasi-elastic neutron scattering (QENS) measurements on the 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 ...

  10. [Acanthamoeba, naturally intracellularly infected with Pseudomonas aeruginosa, after their isolation from a microbiologically contaminated drinking water system in a hospital].

    Science.gov (United States)

    Michel, R; Burghardt, H; Bergmann, H

    1995-03-01

    The drinking water system of a new hospital building that was highly contaminated with bacteria before opening was investigated too for the prevalence of small free living amoebae. Germ counts resulted in > 100 CFU/ml in 100% of the cold water samples, that showed also growth of P. aeruginosa, whereas E. coli and coliforme bacteria could not be identified. The investigation of 37 water samples for protozoa revealed growth of small freeliving amoebae in 20 samples (54%) belonging to 10 species of the genus Acanthamoeba, Naegleria, Hartmannella, Echinamoeba among others. In addition 2 Ciliate- and 2 Microflagellate-species could be observed. While all Naegleria strains isolated belonged to the N. gruberi-complex two of 16 Acanthamoeba-isolates proved to be pathogenic for laboratory mice. From 7 watersamples positive with P. aeruginosa 5 Acanthamoeba- and 2 Echinamoeba strains could be isolated which revealed intracellular multiplication of P. aeruginosa. Because of their well known resistances against chlorine, the amoebae and their cysts are considered to be vectors for these intracellular bacteria. A complete sanitation of the incriminated drinking water system was accomplished by combined chemical and thermic disinfection measures.

  11. Reorientational dynamics of water confined in zeolites.

    Science.gov (United States)

    Fogarty, Aoife C; Coudert, François-Xavier; Boutin, Anne; Laage, Damien

    2014-02-24

    We present a detailed molecular-dynamics study of water reorientation and hydrogen-bond dynamics in a strong confinement situation, within the narrow pores of an all-silica Linde type A (LTA) zeolite. Two water loadings of the zeolite are compared with the bulk case. Water dynamics are retarded in this extreme hydrophobic confinement and the slowdown is more pronounced at higher water loading. We show that water reorientation proceeds mainly by large-amplitude angular jumps, whose mechanism is similar to that determined in the bulk. The slowdown upon hydrophobic confinement arises predominantly from an excluded-volume effect on the large fraction of water molecules lying at the interface with the zeolite matrix, with an additional minor contribution coming from a structuring effect induced by the confinement. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Ultra-fast multispectral optical imaging of cortical oxygenation, blood flow, and intracellular calcium dynamics

    Science.gov (United States)

    Bouchard, Matthew B.; Chen, Brenda R.; Burgess, Sean A.; Hillman, Elizabeth M. C.

    2009-01-01

    Camera-based optical imaging of the exposed brain allows cortical hemodynamic responses to stimulation to be examined. Typical multispectral imaging systems utilize a camera and illumination at several wavelengths, allowing discrimination between changes in oxy- and deoxyhemoglobin concentration. However, most multispectral imaging systems utilize white light sources and mechanical filter wheels to multiplex illumination wavelengths, which are slow and difficult to synchronize at high frame rates. We present a new LED-based system capable of high-resolution multispectral imaging at frame rates exceeding 220 Hz. This improved performance enables simultaneous visualization of hemoglobin oxygenation dynamics within single vessels, changes in vessel diameters, blood flow dynamics from the motion of erythrocytes, and dynamically changing fluorescence. PMID:19724566

  13. 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.

  14. 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 16982211 Title Ubiq

  15. Water dynamics: Gliding and trudging

    Science.gov (United States)

    Itoh, Yoshimitsu; Aida, Takuzo

    2017-10-01

    Water is increasingly recognized as being of paramount importance in biological processes, yet its exact role remains difficult to elucidate. Now, the motion of water molecules within and around a synthetic peptide-amphiphile nanofibre has been precisely determined, showing significant differences between its core and surface.

  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. Dynamics of intracellular polymers in enhanced biological phosphorus removal processes under different organic carbon concentrations.

    Science.gov (United States)

    Xing, Lizhen; Ren, Li; Tang, Bo; Wu, Guangxue; Guan, Yuntao

    2013-01-01

    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.

  18. 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.)

  19. 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

  20. 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).

  1. 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.

  2. Water dynamics in glass ionomer cements

    Science.gov (United States)

    Berg, M. C.; Jacobsen, J.; Momsen, N. C. R.; Benetti, A. R.; Telling, M. T. F.; Seydel, T.; Bordallo, H. N.

    2016-07-01

    Glass ionomer cements (GIC) are an alternative for preventive dentistry. However, these dental cements are complex systems where important motions related to the different states of the hydrogen atoms evolve in a confined porous structure. In this paper, we studied the water dynamics of two different liquids used to prepare either conventional or resin-modified glass ionomer cement. By combining thermal analysis with neutron scattering data we were able to relate the water structure in the liquids to the materials properties.

  3. 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

  4. 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

  5. Application of Raman microscopy for simultaneous and quantitative evaluation of multiple intracellular polymers dynamics functionally relevant to enhanced biological phosphorus removal processes.

    Science.gov (United States)

    Majed, Nehreen; Gu, April Z

    2010-11-15

    Polyphosphate (poly-P), polyhydroxyalkanoates (PHAs), and glycogen are the key functionally relevant intracellular polymers involved in the enhanced biological phosphorus removal (EBPR) process. Further understanding of the mechanisms of EBPR has been hampered by the lack of cellular level quantification tools to accurately measure the dynamics of these polymers during the EBPR process. In this study, we developed a novel Raman microscopy method for simultaneous identification and quantification of poly-P, PHB, and glycogen abundance in each individual cell and their distribution among the populations in EBPR. Validation of the method was demonstrated via a batch phosphorus uptake and release test, in which the total intracellular polymers abundance determined via Raman approach correlated well with those measured via conventional bulk chemical analysis (correlation coefficient r = 0.8 for poly-P, r = 0.94 for PHB, and r = 0.7 for glycogen). Raman results, for the first time, clearly showed the distributions of microbial cells containing different abundance levels of the three intracellular polymers under the same environmental conditions (at a given time point), indicating population heterogeneity exists. The results revealed the intracellular distribution and dynamics of the functionally relevant polymers in different metabolic stages of the EBPR process and elucidated the association of cellular metabolic state with the fate of these polymers during various substrates availability conditions.

  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. Structural dynamics of soluble chloride intracellular channel protein CLIC1 examined by amide hydrogen-deuterium exchange mass spectrometry.

    Science.gov (United States)

    Stoychev, Stoyan H; Nathaniel, Christos; Fanucchi, Sylvia; Brock, Melissa; Li, Sheng; Asmus, Kyle; Woods, Virgil L; Dirr, Heini W

    2009-09-08

    Chloride intracellular channel protein 1 (CLIC1) functions as an anion channel in plasma and nuclear membranes when its soluble monomeric form converts to an integral-membrane form. The transmembrane region of CLIC1 is located in its thioredoxin-like domain 1, but the mechanism whereby the protein converts to its membrane conformation has yet to be determined. Since channel formation in membranes is enhanced at low pH (5 to 5.5), a condition that is found at the surface of membranes, the structural dynamics of soluble CLIC1 was studied at pH 7 and at pH 5.5 in the absence of membranes by amide hydrogen-deuterium exchange mass spectrometry (DXMS). Rapid hydrogen exchange data indicate that CLIC1 displays a similar core structure at these pH values. Domain 1 is less stable than the all-helical domain 2, and, while the structure of domain 1 remains intact, its conformational flexibility is further increased in an acidic environment (pH 5.5). In the absence of membrane, an acidic environment appears to prime the solution structure of CLIC1 by destabilizing domain 1 in order to lower the activation energy barrier for its conversion to the membrane-insertion conformation. The significantly enhanced H/D-exchange rates at pH 5.5 displayed by two segments (peptides 11-31 and 68-82) could be due to the protonation of acidic residues in salt bridges. One of these segments (peptide 11-31) includes part of the transmembrane region which, in the solution structure, consists of helix alpha1. This helix is intrinsically stable and is most likely retained in the membrane conformation. Strand beta2, another element of the transmembrane region, displays a propensity to form a helical structure and has putative N- and C-capping motifs, suggesting that it too most likely forms a helix in a lipid bilayer.

  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. 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)

  10. Simulation of Boiling Water Reactor dynamics

    International Nuclear Information System (INIS)

    Rasmusson, U.

    1983-04-01

    This master thesis describes a mathematical model of a boiling water reactor and address the dynamic behaviour of the neutron kinetics, boilding dynamics and pressur stability. The simulation have been done using the SIMNON-program. The meaning were that the result from this work possibly would be adjust to supervision methods suitable for application in computer systems. This master thesis in automatic control has been done at the Department of Automatic Control, Lund Institute of Technology. The initiative to the work came from Sydkraft AB. (author)

  11. 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.

  12. Dynamics of intracellular ionic concentrations in single living cells using videomicrofluorometry: application to pHi variations

    Science.gov (United States)

    Viallet, Pierre M.; Yassine, Mohamed; Salmon, Jean-Marie; Vigo, Jean

    1996-01-01

    The intracellular concentration of ions such as H+, Mg2+, Ca2+, is known to monitor the activity of many fundamental enzymes. Furthermore these ions are generally considered as intracellular messengers involved in the transduction of extracellular signals. Recent technological progress, occulting the physicochemical properties of the probe, led to the feeling that accurate data on microvolumes are instantly accessible. Unfortunately fluorescent probes are supposed to fill up conflicting requirements for ionic affinity, absence of fading and intracellular calibration. Such a situation generally precludes the use of the simplest methods of data acquisition and treatment. This paper is based on the use of microspectrofluorometry, resolution of single cell complex fluorescence spectrum, and videomicrofluorometry. The methods of data handling allow us to demonstrate that most of the problems met in intracellular calibration come from the fighting of cells against the modification of the extracellular pH. Using these techniques allows us to restrict the need of comparison between results in cuvettes and intracellular results to the physiological pH range. A consequence of such an approach is that the effect with time of known concentrations of amiloride and nigericin on pHi became accessible. Data is presented allowing us to get information on the behavior of the ionic channels and/or cation/H+ exchangers involved in the pHi regulation. Such a method leads the way to direct investigations and monitoring of the different processes of regulation of the intracellular ionic concentrations in different cell lines at the level of single cells. Using different specific modifiers (activators or blocking agents) and convenient specific fluorescent probes, the efficiency of such pathways is expected to be checked at will. Compared to the patch clamp techniques, the method can be extended to the study of pathways located on the inner cell membranes.

  13. 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...

  14. 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

  15. Biological Water Dynamics and Entropy: A Biophysical Origin of Cancer and Other Diseases

    Directory of Open Access Journals (Sweden)

    Stephanie Seneff

    2013-09-01

    Full Text Available This paper postulates that water structure is altered by biomolecules as well as by disease-enabling entities such as certain solvated ions, and in turn water dynamics and structure affect the function of biomolecular interactions. Although the structural and dynamical alterations are subtle, they perturb a well-balanced system sufficiently to facilitate disease. We propose that the disruption of water dynamics between and within cells underlies many disease conditions. We survey recent advances in magnetobiology, nanobiology, and colloid and interface science that point compellingly to the crucial role played by the unique physical properties of quantum coherent nanomolecular clusters of magnetized water in enabling life at the cellular level by solving the “problems” of thermal diffusion, intracellular crowding, and molecular self-assembly. Interphase water and cellular surface tension, normally maintained by biological sulfates at membrane surfaces, are compromised by exogenous interfacial water stressors such as cationic aluminum, with consequences that include greater local water hydrophobicity, increased water tension, and interphase stretching. The ultimate result is greater “stiffness” in the extracellular matrix and either the “soft” cancerous state or the “soft” neurodegenerative state within cells. Our hypothesis provides a basis for understanding why so many idiopathic diseases of today are highly stereotyped and pluricausal.

  16. 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.

  17. 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

  18. 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.

  19. 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...

  20. 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.

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

    Science.gov (United States)

    Bouret, Yann; Argentina, Médéric; Counillon, Laurent

    2014-01-01

    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.

  2. 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.

  3. 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.

  4. Emission of water clusters: molecular dynamic simulation

    International Nuclear Information System (INIS)

    Kutliev, U.O.; Kalandarov, K.S.

    2006-01-01

    Full text: Secondary ion mass spectrometry (SIMS) is a wonderful technique for providing mass spectrometric information of molecules on surfaces. Theoretical studies of the keV bombardment of organic films on metallic surfaces have contributed to our understanding of the mechanisms governing these processes. Many experiments of keV bombardment, however, are performed both thick and thin organic targets [1]. Molecular systems investigated experimentally by SIMS include adsorbed films on a metal substrate, molecular solids, polymers, or even biological cells. In this account, we focus on thin organic layers on metal substrates as they are used for analytical purposes, are intriguing from a fundamental viewpoint, and are computationally tractable [2]. There are we present molecular dynamics (MD) simulations aimed at obtaining such a microscopic picture and mass spectrum of sputtering particles. Because of the importance of H 2 O in many of the experiments, we have chosen it as our system. Water is also attractive as a system because of the extensive literature available on its physical properties. The interaction potentials available for MD simulations of H 2 O are sufficiently reliable such that a quantitative analysis of the simulation results can be directly related to the parameters of water. From the variety of substrate materials used in different experiments, we have chosen to perform our simulations using Au. This substance is chosen to match preliminary experiments with the selective killing of cells by inserted Au nanoparticles and because of the availability of good interaction potentials for gold. In the simulations, we bombarded by ions Ar the surface Au(III) covered by ice film. The interaction potential employed to describe the H 2 O-H 2 O interaction is the simple-point-charge (SPC) water potential developed by Berendsen et al. [3]. This potential has been used extensively to study the properties of H 2 O as a solid [4, 5]. It has been shown that the

  5. Intracellular kinetics of ATX-S10·Na(II) and its correlation with photochemical reaction dynamics during a pulsed photosensitization process: effect of pulse repetition rate

    Science.gov (United States)

    Kawauchi, Satoko; Sato, Shunichi; Morimoto, Yuji; Kikuchi, Makoto

    2006-01-01

    Although photodynamic therapy with pulsed light excitation has interesting characteristics, its photosensitization mechanism has not been fully elucidated. In this study, we showed that the intracellular kinetics of ATX-S10.Na(II), a lysosomal sensitizer, was closely related to photochemical reaction dynamics during photodynamic treatment of A549 cells with nanosecond pulsed light. Fluorescence microscopy revealed that at high frequencies of 10 and 30 Hz the sensitizer initially localized mainly in lysosomes but that it started to be redistributed to the cytosol in certain ranges of radiant exposures. These ranges were found to coincide with a regime of fluorescence degradation with limited oxygen consumption. On the other hand, at 5 Hz, there was no such a discontinuous behavior in the sensitizer redistribution characteristics throughout the period of irradiation; this was consistent with the fact that no reaction switching was observed. Two possible reasons for the appearance of the regime with limited oxygen consumption are discussed: participation of an oxygen-independent reaction and change in the microenvironment for the sensitizer caused by lysosomal photodamage. The pulse frequency-dependent intracellular kinetics of the sensitizer also explains our previous results showing higher cytotoxicity at 5 Hz than at 10 and 30 Hz.

  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. Dynamics of hydrogen bonds in water and consequences for the ...

    Indian Academy of Sciences (India)

    E-mail: jose.teixeira@cea.fr. Abstract. The dynamics of liquid water is evaluated by the coherent quasi-elastic scat- tering at two different momentum transfers, in order to discriminate hydrogen bond life- time from molecular dynamics. The results indicate a possible issue for the puzzle of the behaviour of supercooled water.

  8. 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

  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. Dynamic intracellular reorganization of cytoskeletons and the vacuole in defense responses and hypersensitive cell death in plants.

    Science.gov (United States)

    Higaki, Takumi; Kurusu, Takamitsu; Hasezawa, Seiichiro; Kuchitsu, Kazuyuki

    2011-05-01

    Plants have evolved various means for controlled and organized cell destruction, known as programmed cell death (PCD). In plant immune responses against microbial infection, hypersensitive cell death as a form of PCD is a crucial event to prevent the spread of biotrophic pathogens. Recent live cell imaging techniques have revealed dynamic features and significant roles of cytoskeletons and the vacuole during defense responses and the PCD. Actin microfilaments (MFs) focus on the infection sites and function as tracks for the polar transport of antimicrobial materials. To accomplish hypersensitive cell death, further dynamic changes in cytoskeletons are induced. MFs play a role in the structural and functional regulation of the vacuole, leading to execution of the PCD. We here overview spatiotemporal dynamic changes in the cytoskeletons and the vacuoles triggered by signals from pathogens, and propose a hypothetical model for MF-regulated vacuole-mediated PCD in plant immunity.

  12. 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.

  13. Understanding the dynamics of citrus water use

    CSIR Research Space (South Africa)

    Taylor

    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...

  14. Global water dynamics: issues for the 21st century.

    Science.gov (United States)

    Simonovic, Slobodan P

    2002-01-01

    The WorldWater system dynamics model has been developed for modeling the global world water balance and capturing the dynamic character of the main variables affecting water availability and use in the future. Despite not being a novel approach, system dynamics offers a new way of addressing complex systems. WorldWater simulations are clearly demonstrating the strong feedback relation between water availability and different aspects of world development. Results of numerous simulations are contradictory to the assumption made by many global modelers that water is not an issue on the global scale. Two major observations can be made from early simulations: (a) the use of clean water for dilution and transport of wastewater, if not dealt with in other ways, imposes a major stress on the global world water balance; and (b) water use by different sectors is demonstrating quite different dynamics than predicted by classical forecasting tools and other water-models. Inherent linkages between water quantity and quality sectors with food, industry, persistent pollution, technology, and non-renewable resources sectors of the model create shoot and collapse behavior in water use dynamics. This paper discusses a number of different water-related scenarios and their implications on the global water balance. In particular, two extreme scenarios (business as usual - named "Chaos", and unlimited desalination - named "Ocean") are presented in the paper. Based on the conclusions derived from these two extreme cases a set of more moderate and realistic scenarios (named "Conservation") is proposed and their consequences on the global water balance are evaluated.

  15. 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...

  16. T cell migration dynamics within lymph nodes during steady state: an overview of extracellular and intracellular factors influencing the basal intranodal T cell motility.

    Science.gov (United States)

    Worbs, Tim; Förster, Reinhold

    2009-01-01

    Naive T lymphocytes continuously recirculate through secondary lymphoid organs such as lymph nodes until they are eventually activated by recognizing cognate peptide/MHC-complexes on the surface of antigen-protecting cells. The intranodal T cell migration behavior leading to these crucial--and potentially rare--encounters during the induction of an adaptive immune response could not be directly addressed until, in 2002, the use of two-photon microscopy also allowed the visualization of cellular dynamics deep within intact lymph nodes. Since then, numerous studies have confirmed that, by default, naive T cells are extremely motile, scanning the paracortical T cell zone for cognate antigen by means of an apparent random walk. This review attempts to summarize the current knowledge of factors influencing the basal migration behavior of naive T lymphocytes within lymph nodes during steady state. Extracellular cues, such as the motility-promoting influence of CCR7 ligands and the role of integrins during interstitial migration, as well as intracellular signaling pathways involved in T cell motility, will be discussed. Particular emphasis is placed on structural features of the lymph node environment orchestrating T cell migration, namely the framework of fibroblastic reticular cells serving as migration "highways." Finally, new approaches to simulate the cellular dynamics within lymph nodes in silico by means of mathematical modeling will be reviewed.

  17. 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.

  18. 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%.

  19. Dynamic Simulation of Water Resources Sustainable Utilization of Kiamusze Based on System Dynamics

    OpenAIRE

    Jiang, Qiuxiang; Wang, Zilong; Fu, Qiang

    2012-01-01

    International audience; In order to determine the sustainable supporting capacity of current Kiamusze water utilization situation to future society and economy, a dynamic simulation model of water resources sustainable utilization was built based on system dynamics (SD). The simulation results indicated that current Kiamusze water resources could not satisfy future demand of industrial and agricultural production and also restricted socioeconomic development. In view of the situation, the wat...

  20. HYDRATION STRUCTURE AND WATER EXCHANGE DYNAMICS ...

    African Journals Online (AJOL)

    Preferred Customer

    Free energy profile along the chosen reaction coordinate was determined and used to obtain the exchange mechanism and reaction rate of the water exchange process. In order to do sampling along a reaction coordinate umbrella-sampling technique was applied. The water exchange reaction is determined from the ...

  1. 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 ...

  2. 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

    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......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...

  3. Tree water dynamics in a drying and warming world: Future tree water dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Grossiord, Charlotte [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Sevanto, Sanna [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Borrego, Isaac [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Chan, Allison M. [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Collins, Adam D. [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Dickman, Lee T. [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Hudson, Patrick J. [Department of Biology, MSC03 202, University of New Mexico, Albuquerque NM 87131-0001 USA; McBranch, Natalie [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Michaletz, Sean T. [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Pockman, William T. [Department of Biology, MSC03 202, University of New Mexico, Albuquerque NM 87131-0001 USA; Ryan, Max [Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos NM 87545 USA; Vilagrosa, Alberto [Fundación CEAM, Joint Research Unit University of Alicante - CEAM, Univ. Alicante, PO Box 99 03080 Alicante Spain; McDowell, Nate G. [Atmospheric Sciences and Global Change Division, Pacific Northwest National Laboratory, Richland WA 99352 USA

    2017-06-20

    Disentangling the relative impacts of precipitation reduction and vapour pressure deficit (VPD) on plant water dynamics and determining whether acclimation may influence these patterns in the future is an important challenge. Here, we report sap flux density (FD), stomatal conductance (Gs), hydraulic conductivity (KL) and xylem anatomy in piñon pine (Pinus edulis) and juniper (Juniperus monosperma) trees subjected to five years of precipitation reduction, atmospheric warming (elevated VPD) and their combined effects. No acclimation occurred under precipitation reduction: lower Gs and FD were found for both species compared to ambient conditions. Warming reduced the sensibility of stomata to VPD for both species but resulted in the maintenance of Gs and FD to ambient levels only for piñon. For juniper, reduced soil moisture under warming negated benefits of stomatal adjustments and resulted in reduced FD, Gs and KL. Although reduced stomatal sensitivity to VPD also occurred under combined stresses, reductions in Gs, FD and KL took place to similar levels as under single stresses for both species. Our results show that stomatal conductance adjustments to high VPD could minimize but not entirely prevent additive effects of warming and drying on water use and carbon acquisition of trees in semi-arid regions.

  4. Dynamics of hydrogen bonds in water and consequences for the ...

    Indian Academy of Sciences (India)

    Invited Papers Volume 71 Issue 4 October 2008 pp 761-768 ... The dynamics of liquid water is evaluated by the coherent quasi-elastic scattering at two different momentum transfers, in order to discriminate hydrogen bond life-time ... The results indicate a possible issue for the puzzle of the behaviour of supercooled water.

  5. Diurnal dynamics of water quality parameters in an aquaculture ...

    African Journals Online (AJOL)

    Recirculating greenwater aquaculture technology is an appropriate method for producing commercial quantities of tilapia in areas where water is scarce. Greenwater systems achieve better fish production, more than 90% water recycling and nutrient utilization. This study was designed to address the diurnal dynamics of ...

  6. Ecohydrology of dry regions: storage versus pulse soil water dynamics

    Science.gov (United States)

    Lauenroth, William K.; Schlaepfer, Daniel R.; Bradford, John B.

    2014-01-01

    Although arid and semiarid regions are defined by low precipitation, the seasonal timing of temperature and precipitation can influence net primary production and plant functional type composition. The importance of precipitation seasonality is evident in semiarid areas of the western U.S., which comprise the Intermountain (IM) zone, a region that receives important winter precipitation and is dominated by woody plants and the Great Plains (GP), a region that receives primarily summer precipitation and is dominated by perennial grasses. Although these general relationships are well recognized, specific differences in water cycling between these regions have not been well characterized. We used a daily time step soil water simulation model and twenty sites from each region to analyze differences in soil water dynamics and ecosystem water balance. IM soil water patterns are characterized by storage of water during fall, winter, and spring resulting in relatively reliable available water during spring and early summer, particularly in deep soil layers. By contrast, GP soil water patterns are driven by pulse precipitation events during the warm season, resulting in fluctuating water availability in all soil layers. These contrasting patterns of soil water—storage versus pulse dynamics—explain important differences between the two regions. Notably, the storage dynamics of the IN sites increases water availability in deep soil layers, favoring the deeper rooted woody plants in that region, whereas the pulse dynamics of the Great Plains sites provide water primarily in surface layers, favoring the shallow-rooted grasses in that region. In addition, because water received when plants are either not active or only partially so is more vulnerable to evaporation and sublimation than water delivered during the growing season, IM ecosystems use a smaller fraction of precipitation for transpiration (47%) than GP ecosystems (49%). Recognizing the pulse-storage dichotomy in

  7. Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration.

    Science.gov (United States)

    English, Niall J; Tse, John S

    2014-11-06

    The thermal conductivity of both supercooled and ambient-temperature water at atmospheric pressure has been computed over the 140-270 K temperature range for three popular water models via equilibrium molecular dynamics in the Green-Kubo setting. No strong temperature dependence of thermal conductivity was observed. The underlying phonon modes contributing to thermal conduction processes have been examined in the present work, and it has been established that (translational) acoustic modes dominate in supercooled water.

  8. Does heterogeneity of intracellular Ca[Formula: see text] dynamics underlie speed tuning of direction-selective responses in starburst amacrine cells?

    Science.gov (United States)

    Koizumi, Amane; Poznanski, Roman R

    2016-01-14

    The starburst amacrine cell (SAC) plays a fundamental role in retinal motion perception. In the vertebrate retina, SAC dendrites have been shown to be directionally selective in terms of their Ca[Formula: see text] responses for stimuli that move centrifugally from the soma. The mechanism by which SACs show Ca[Formula: see text] bias for centrifugal motion is yet to be determined with precision. Recent morphological studies support a presynaptic delay in glutamate receptor activation induced Ca[Formula: see text] release from bipolar cells preferentially contacting SACs. However, bipolar cells are known to be electrotonically coupled so time delays between the bipolar cells that provide input to SACs seem unlikely. Using fluorescent microscopy and imunnostaining, we found that the endoplasmic reticulum (ER) is omnipresent in the soma extending to the distal processes of SACs. Consequently, a working hypothesis on heterogeneity of intracellular Ca[Formula: see text] dynamics from ER is proposed as a possible explanation for the cause of speed tuning of direction-selective Ca[Formula: see text] responses in dendrites of SACs.

  9. 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.

  10. Characterization of intracellular dynamics of inoculated PrP-res and newly generated PrPSc during early stage prion infection in Neuro2a cells

    Science.gov (United States)

    Yamasaki, Takeshi; Baron, Gerald S; Suzuki, Akio; Hasebe, Rie; Horiuchi, Motohiro

    2014-01-01

    Summary To clarify the cellular mechanisms for the establishment of prion infection, we analyzed the intracellular dynamics of inoculated and newly generated abnormal isoform of prion protein (PrPSc) in Neuro2a cells. Within 24 h after inoculation, the newly generated PrPSc was evident at the plasma membrane, in early endosomes, and in late endosomes, but this PrPSc was barely evident in lysosomes; in contrast, the majority of the inoculated PrPSc was evident in late endosomes and lysosomes. However, during the subsequent 48 h, the newly generated PrPSc increased remarkably in early endosomes and recycling endosomes. Overexpression of wild-type and mutant Rab proteins showed that membrane trafficking along not only the endocytic-recycling pathway but also the endo-lysosomal pathway is involved in de novo PrPSc generation. These results suggest that the trafficking of exogenously introduced PrPSc from the endo-lysosomal pathway to the endocytic-recycling pathway is important for the establishment of prion infection. PMID:24503096

  11. 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...... concentrations. Inelastic water demands, fixed water allocation curtailment costs and fixed wastewater treatment costs (before and after use) are estimated for the water users (agriculture, industry and domestic). If the BOD concentration exceeds a given user pollution thresh-old, the user will need to pay...

  12. 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.

  13. 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.

  14. Aqua Dynamics. Physical Conditioning through Water Exercises.

    Science.gov (United States)

    President's Council on Physical Fitness and Sports, Washington, DC.

    Swimming is recognized as America's most popular active sport. It is one of the best physical activities for people of all ages and for people who are physically handicapped. Vigorous water exercises can increase a person's flexibility, strength, and cardio-vascular endurance. Exercises requiring flexibility are performed more easily in water…

  15. Structural and dynamical studies of Humanin in water and TFE/water mixture: a molecular dynamics simulation.

    Science.gov (United States)

    Mehrnejad, Faramarz; Chaparzadeh, Nader

    2008-10-01

    The structural and dynamical properties of Humanin, a small peptide with neuroprotective activity against the insults of the Alzheimer's disease-related genes and the neurotoxic amyloid peptide, are studied in two different environments by molecular dynamics simulation. In this study, we have performed comparative molecular dynamics simulations in the absence and in the presence of TFE. The resulting trajectories were analyzed in terms of structural and dynamical properties of peptide and compared to the available NMR data. In water humanin is observed to partly unfold. The peptide is readily stabilized in an ordered helical conformation in the TFE/water mixture. Our simulations show that the peptide is flexible with definite turn point in its structure in water environment. It is free to interact with receptors that mediate its action in polar environment. Humanin may also find an alpha helix structure necessary for passage through biomembranes and/or specific interactions.

  16. 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

  17. Dynamics of Microbial Indicators in Waste Water

    Directory of Open Access Journals (Sweden)

    Vlad STOIAN

    2017-11-01

    Full Text Available Water ecosystems are constantly under the pressure of a high number of biotic and abiotic factors, and their action leads to the occurrence of fluctuations in species and populations. The specific response of organisms to external pressures leads to the reorganization of ecosystems, with qualitative and quantitative changes. The aim is to identify the microbial groups with the highest potential in the waste waters. Data were collected during 2015-16 in Bistrita. Identifying the bioindicators quality of microorganisms and their importance in ecosystems was done by comparing them with international databases. The use of microorganisms as bioindicators involves knowing the requirements for one or more environmental variables. The concept refers to the ability of microorganisms to accumulate pollutants. Flagellates are tolerant to acidity and react quickly and with sensitivity to environmental stress by inhibiting their movement. The multiplication of flagellates and filamentous bacteria is manifested through water disturbance and foam production.

  18. 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.

  19. 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

  20. Computational fluid dynamic analysis for independent floating water treatment device

    Science.gov (United States)

    Zawawi, M. H.; Swee, M. G.; Zainal, N. S.; Zahari, N. M.; Kamarudin, M. A.; Ramli, M. Z.

    2017-09-01

    This project is to design and develop 3D Independent Floating Water Treatment Device using 3D CAD software. The device is designed to treat water for better water qualities and water flows of the lakes. A prototype was manufactured to study the water treatment efficiency of the device. Computational Fluid Dynamic (CFD) analysis was used to capture the efficiency of the Independent Floating Water Treatment Device by simulates and model the water flows, pressure and velocity. According to the results, the maximum velocity magnitude was around 1m3/s. The velocity contour showed the device has high velocity at the pipe outlet. The velocity became lower and lower as the distance is further from the pipe outlet. The result from the velocity measurement was 1.05m/s. The pressure magnitude was in between 1426 Pa to 1429 Pa. The laboratory results based on water parameters proved that the water movement and direction of water flow of the Independent Floating Water Treatment Device enable the efficient pollutant removal. The vector plot, velocity contour, water flow path lines, water flow streamline and pressure contour was successful modeled.

  1. 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.

  2. 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

  3. Arctic Pacific water dynamics from model intercomparison and observations

    Science.gov (United States)

    Aksenov, Yevgeny; Karcher, Michael; Proshutinsky, Andrey; Gerdes, Ruediger; Bacon, Sheldon; Nurser, George; Coward, Andrew; Golubeva, Elena; Kauker, Frank; Nguyen, An; Platov, Gennady; Wadley, Martin; Watanabe, Eiji

    2016-04-01

    Pacific Water imports heat and fresh water from the northern Pacific in the Arctic Ocean, impacting upper ocean mixing and dynamics, as well as Arctic sea ice. Pathways and the circulation of PW in the central Arctic Ocean are not well known due to the lack of observations. This study uses an ensemble of the sea ice-ocean models integrated with passive tracer released in the Bering Strait to simulate Pacific water spread. We investigate different branches and modes of Pacific water and analyse changes in the water mass distribution through the Arctic Ocean due to changes in the wind and ocean potential vorticity. We focus on seasonal cycle and inter-decadal variations. The first results have been published recently (Aksenov et al., 2015) as a part of Forum for Arctic Ocean Modeling and Observational Synthesis (FAMOS) project. In the present study we extend the examination further and discuss the role of the Pacific water variability in the recent changes in the Arctic heat and fresh water storage. We present insights in the projected future changes to Pacific water dynamics. Reference Aksenov, Y., et al. (2015), Arctic pathways of Pacific Water: Arctic Ocean Model Intercomparison experiments, J. Geophys. Res. Oceans, 120, doi:10.1002/2015JC011299.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. Analysis of the Control Processes Upon Storm Water Dynamics ...

    African Journals Online (AJOL)

    Analysis of the Control Processes Upon Storm Water Dynamics Using ECCRARO Model in Eyong Creek and River Catchments in South-Western Nigeria. ... lower surface gradient in Ikpa river at its confluence with Cross river retarded its entrance flow rates, causing a higher upstream backwater that exacerbates flooding in ...

  12. 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.

  13. 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

  14. 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.

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

    International Nuclear Information System (INIS)

    Lerbret, A.; Affouard, F.; Bordat, P.; Hedoux, A.; Guinet, Y.; Descamps, M.

    2008-01-01

    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

  16. 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.......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...... directly in the other region. This means that models of the water balance need to be tested again and the coefficients at least must be adapted to the new environmental conditions. Two methods for the calculation of water movement in the unsaturated soil zone are described. Simulation programs based...

  17. Understanding the dynamics of water availability and use in China

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, R.P.; Conrad, S.H.; Jeppesen, D.M.; Engi, E.

    1997-07-01

    This report presents the preliminary results of an analysis of China`s water resources, part of an effort undertaken by the National Intelligence Council Medea scientists to improve the understanding of future food production and consumption in the People`s Republic of China. A dynamic water model was developed to simulate the hydrological budgetary processes in five river drainage basins located in northeastern, central, and southern China: the Chang Jiang (Yangtse River), Huanghe (Yellow River), Haihe, Huaihe, and Liaohe. The model was designed to assess the effects of changes in urban, industrial, and agricultural water use requirements on the availability of water in each basin and to develop estimates of the water surpluses and/or deficits in China through the year 2025. The model imposes a sustainable yield constraint, that is, groundwater extraction is not allowed to exceed the sustainable yield; if the available water does not meet the total water use requirements, a deficit results. An agronomic model was also developed to generate projections of the water required to service China`s agricultural sector and compare China`s projected grain production with projected grain consumption requirements to estimate any grain surplus and/or deficit. In future refinements, the agronomic model will interface directly with the water model to provide for the exchange of information on projected water use requirements and available water. The preliminary results indicate that the Chang Jiang basin will have a substantial surplus of water through 2025 and that the Haihe basin is in an ongoing situation. The agricultural water use requirements based on grain production indicate that an agricultural water deficit in the Haihe basin begins before the onset of the modeling period (1980) and steadily worsens through 2025. This assumption is confirmed by reports that groundwater mining is already under way in the most intensely cultivated and populated areas of northern China.

  18. 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

  19. 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

  20. 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...... of air. Hence, nanobubles have been observed and proposed as the origin of long range ``hydrophobic'' forces19-30 even for hydrophilic silica-water interfaces unusual phenomena related to nanobubbles have been observed.31-33 In this work we study the role of air on the wetting of amorphous silica...

  1. 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

    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......Wetting is essential and ubiquitous in a variety of natural and technological processes. Silicon dioxides-water systems are abundant in nature and play fundamental roles in a vast variety of novel science and engineering activities such as silicon based devices, nanoscale lab on a chip systems...... 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...

  2. 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.

  3. 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.

  4. 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.

  5. Structural Dynamics of Soluble Chloride Intracellular Channel Protein CLIC1 Examined by Amide Hydrogen-Deuterium Exchange Mass Spectrometry (DXMS)†

    Science.gov (United States)

    Stoychev, Stoyan H.; Nathaniel, Christos; Fanucchi, Sylvia; Brock, Melissa; Li, Sheng; Asmus, Kyle; Woods, Virgil L.; Dirr, Heini W.

    2009-01-01

    Chloride intracellular channel protein 1 (CLIC1) functions as an anion channel in plasma and nuclear membranes when its soluble monomeric form converts to an integral-membrane form. The transmembrane region of CLIC1 is located in its thioredoxin-like domain 1 but the mechanism whereby the protein converts to its membrane conformation has yet to be determined. Since channel formation in membranes is enhanced at low pH (5 to 5.5), a condition that is found at the surface of membranes, the structural dynamics of soluble CLIC1 was studied at pH 7 and at pH 5.5 in the absence of membranes by amide hydrogen-deuterium exchange mass spectrometry (DXMS). Rapid hydrogen exchange data indicate that CLIC1 displays a similar core structure at these pH values. Domain 1 is less stable than the all-helical domain 2 and, while the structure of domain 1 remains intact, its conformational flexibility is further increased in an acidic environment (pH 5.5). In the absence of membrane, an acidic environment appears to prime the solution structure of CLIC1 by destabilising domain 1 in order to lower the activation energy barrier for its conversion to the membrane-insertion conformation. The significantly enhanced H/D-exchange rates at pH 5.5 displayed by two segments (peptides 11-31 and 68-82) could be due to the protonation of acidic residues in salt bridges. One of these segments (peptide 11-31) includes part of the transmembrane region which, in the solution structure, consists of helix α1. This helix is intrinsically stable and is most likely retained in the membrane conformation. Strand β2, another element of the transmembrane region, displays a propensity to form a helical structure and has putative N- and C-capping motifs, suggesting that it too most likely forms a helix in a lipid bilayer. PMID:19650640

  6. 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.

  7. 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.

  8. 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.

  9. Dynamic regulation of aquaporin-4 water channels in neurological disorders

    Science.gov (United States)

    Hsu, Ying; Tran, Minh; Linninger, Andreas A.

    2015-01-01

    Aquaporin-4 water channels play a central role in brain water regulation in neurological disorders. Aquaporin-4 is abundantly expressed at the astroglial endfeet facing the cerebral vasculature and the pial membrane, and both its expression level and subcellular localization significantly influence brain water transport. However, measurements of aquaporin-4 levels in animal models of brain injury often report opposite trends of change at the injury core and the penumbra. Furthermore, aquaporin-4 channels play a beneficial role in brain water clearance in vasogenic edema, but a detrimental role in cytotoxic edema and exacerbate cell swelling. In light of current evidence, we still do not have a complete understanding of the role of aquaporin-4 in brain water transport. In this review, we propose that the regulatory mechanisms of aquaporin-4 at the transcriptional, translational, and post-translational levels jointly regulate water permeability in the short and long time scale after injury. Furthermore, in order to understand why aquaporin-4 channels play opposing roles in cytotoxic and vasogenic edema, we discuss experimental evidence on the dynamically changing osmotic gradients between blood, extracellular space, and the cytosol during the formation of cytotoxic and vasogenic edema. We conclude with an emerging picture of the distinct osmotic environments in cytotoxic and vasogenic edema, and propose that the directions of aquaporin-4-mediated water clearance in these two types of edema are distinct. The difference in water clearance pathways may provide an explanation for the conflicting observations of the roles of aquaporin-4 in edema resolution. PMID:26526878

  10. 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.

  11. Water transfers, agriculture, and groundwater management: a dynamic economic analysis.

    Science.gov (United States)

    Knapp, Keith C; Weinberg, Marca; Howitt, Richard; Posnikoff, Judith F

    2003-04-01

    Water transfers from agricultural to urban and environmental uses will likely become increasingly common worldwide. Many agricultural areas rely heavily on underlying groundwater aquifers. Out-of-basin surface water transfers will increase aquifer withdrawals while reducing recharge, thereby altering the evolution of the agricultural production/groundwater aquifer system over time. An empirical analysis is conducted for a representative region in California. Transfers via involuntary surface water cutbacks tilt the extraction schedule and lower water table levels and net benefits over time. The effects are large for the water table but more modest for the other variables. Break-even prices are calculated for voluntary quantity contract transfers at the district level. These prices differ considerably from what might be calculated under a static analysis which ignores water table dynamics. Canal-lining implies that districts may gain in the short-run but lose over time if all the reduction in conveyance losses is transferred outside the district. Water markets imply an evolving quantity of exported flows over time and a reduction in basin net benefits under common property usage. Most aquifers underlying major agricultural regions are currently unregulated. Out-of-basin surface water transfers increase stress on the aquifer and management benefits can increase substantially in percentage terms but overall continue to remain small. Conversely, we find that economically efficient management can mitigate some of the adverse consequences of transfers, but not in many circumstances or by much. Management significantly reduced the water table impacts of cutbacks but not annual net benefit impacts. Neither the break-even prices nor the canal-lining impacts were altered by much. The most significant difference is that regional water users gain from water markets under efficient management.

  12. Agent-based model of soil water dynamics

    Science.gov (United States)

    Mewes, Benjamin; Schumann, Andreas

    2017-04-01

    In the last decade, agent based modelling became more and more popular in social science, biology and environmental modelling. The concept is designed to simulate systems that are highly dynamic and sensitive to small variations in their composition and their state. As hydrological systems often show dynamic and nonlinear behaviour, agent based modelling can be an adequate way to model aquatic systems. Nevertheless, up to now only a few results on agent based modelling are known in hydrology. Processes like the percolation of water through the soil are highly responsive to the state of the pedological system. To simulate these water fluxes correctly by known approaches like the Green-Ampt model or approximations to the Richards equation, small time steps and a high spatial discretisation are needed. In this study a new approach for modelling water fluxes in a soil column is presented: autonomous water agents that transport water through the soil while interacting with their environment as well as with other agents under physical laws. Setting up an agent-based model requires a predefined rule set for the behaviour of the autonomous agents. Moreover, we present some principle assumptions of the interaction not only between agents, but as well between agents and their environment. Our study shows that agent-based modelling in hydrology leads to very promising results but we also have to face new challenges.

  13. 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.

  14. Nonlinear dynamics and chaos in boiling water reactors

    International Nuclear Information System (INIS)

    March-Leuba, J.

    1988-01-01

    There are currently 72 commercial boiling water reactors (BWRs) in operation or under construction in the western world, 37 of them in the United States. Consequently, a great effort has been devoted to the study of BWR systems under a wide range of plant operating conditions. This paper represents a contribution to this ongoing effort; its objective is to study the basic dynamic processes in BWR systems, with special emphasis on the physical interpretation of BWR dynamics. The main thrust in this work is the development of phenomenological BWR models suited for analytical studies performed in conjunction with numerical calculations. This approach leads to a deeper understanding of BWR dynamics and facilitates the interpretation of numerical results given by currently available sophisticated BWR codes. 6 refs., 14 figs., 2 tabs

  15. 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

  16. Water and suspended sediment dynamics in Selangor River estuary

    International Nuclear Information System (INIS)

    Abdul Kadir Ishak; Kamarudin Samuding; Nazrol Hizam Yusoff

    2001-01-01

    Observations of salinity, temperature, suspended sediment concentration (SSC) and tidal current velocity were made in the lower and along the longitudinal axis of Sungai Selangor estuary over neap-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/l) 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)

  17. Relaxational dynamics of supercooled water in porous glass

    International Nuclear Information System (INIS)

    Zanotti, J.; Bellissent-Funel, M.; Chen, S.

    1999-01-01

    We have made a high-resolution quasielastic incoherent neutron scattering (QENS) study of the translational dynamics of supercooled water contained in micropores of Vycor glass at different hydration levels. QENS spectra from the confined H 2 O are analyzed in terms of the α-relaxation dynamics predicted by mode-coupling theory of supercooled liquids and by a recent computer molecular-dynamics simulation of extended simple point charge model water. We verify that the stretched exponential relaxation description of the long-time test-particle dynamics is consistent with the measured QENS spectral line shape. We are thus able to determine the wave-number dependence of magnitudes of the structural relaxation rate 1/τ and the stretch exponent β as functions of temperature and coverage. A power-law dependence of the average relaxation time on the magnitude of the scattering vector Q is observed. In the Q range studied, the exponent starts out with nearly -2.0, at room temperature, indicating a continuous diffusion, and gradually becomes less negative as the temperature is decreased to below the freezing temperature. thinsp copyright 1999 The American Physical Society

  18. 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

  19. 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.

  20. 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

  1. Water savings potentials of irrigation systems: dynamic global simulation

    Science.gov (United States)

    Jägermeyr, J.; Gerten, D.; Heinke, J.; Schaphoff, S.; Kummu, M.; Lucht, W.

    2015-04-01

    Global agricultural production is heavily sustained by irrigation, but irrigation system efficiencies are often surprisingly low. However, our knowledge of irrigation efficiencies is mostly confined to rough indicative estimates for countries or regions that do not account for spatio-temporal heterogeneity due to climate and other biophysical dependencies. To allow for refined estimates of global agricultural water use, and of water saving and water productivity potentials constrained by biophysical processes and also non-trivial downstream effects, we incorporated a dynamic representation of the three major irrigation systems (surface, sprinkler, and drip) into a process-based bio- and agrosphere model, LPJmL. Based on this enhanced model we provide a gridded worldmap of dynamically retrieved irrigation efficiencies reflecting differences in system types, crop types, climatic and hydrologic conditions, and overall crop management. We find pronounced regional patterns in beneficial irrigation efficiency (a refined irrigation efficiency indicator accounting for crop-productive water consumption only), due to differences in these features, with lowest values (values (> 60%) in Europe and North America. We arrive at an estimate of global irrigation water withdrawal of 2396 km3 (2004-2009 average); irrigation water consumption is calculated to be 1212 km3, of which 511 km3 are non-beneficially consumed, i.e. lost through evaporation, interception, and conveyance. Replacing surface systems by sprinkler or drip systems could, on average across the world's river basins, reduce the non-beneficial consumption at river basin level by 54 and 76%, respectively, while maintaining the current level of crop yields. Accordingly, crop water productivity would increase by 9 and 15%, respectively, and by much more in specific regions such as in the Indus basin. This study significantly advances the global quantification of irrigation systems while providing a framework for assessing

  2. 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.

  3. 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

  4. 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

  5. Interior ice/mineral/water interface dynamics (Invited)

    Science.gov (United States)

    Rempel, A. W.

    2009-12-01

    The search for life begins with the search for liquid water. In our solar system, persistent water reservoirs are invariably found together with ice. On Earth, organisms have evolved to thrive at sub-zero temperatures in ice-bound habitats that have numerous analogues throughout our solar system and beyond. To assess the potential for life requires a thorough investigation of the dynamic interactions within these deposits. Well-established thermodynamic principles govern the stable coexistence of premelted liquid at the interface between ice and other minerals. Foreign constituents are efficiently rejected from the ice crystal lattice and are concentrated in residual liquid regions instead. This gains added importance with the recognition that the most fundamental requirements for survival include a food source and the removal of waste. This talk reviews the astrobiological implications of the availability, behavior, and properties of liquid water in association with the interiors of icy bodies and ice-mineral interfacial regions.

  6. 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.

  7. 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.

  8. Non-Equilibrium Water-Glassy Polymer Dynamics

    Science.gov (United States)

    Davis, Eric; Minelli, Matteo; Baschetti, Marco; Sarti, Giulio; Elabd, Yossef

    2012-02-01

    For many applications (e.g., medical implants, packaging), an accurate assessment and fundamental understanding of the dynamics of water-glassy polymer interactions is of great interest. In this study, sorption and diffusion of pure water in several glassy polymers films, such as poly(styrene) (PS), poly(methyl methacrylate) (PMMA), poly(lactide) (PLA), were measured over a wide range of vapor activities and temperatures using several experimental techniques, including quartz spring microbalance (QSM), quartz crystal microbalance (QCM), and time-resolved Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy. Non-Fickian behavior (diffusion-relaxation phenomena) was observed by all three techniques, while FTIR-ATR spectroscopy also provides information about the distribution of the states of water and water transport mechanisms on a molecular-level. Specifically, the states of water are significantly different in PS compared to PMMA and PLA. Additionally, a purely predictive non-equilibrium lattice fluid (NELF) model was applied to predict the sorption isotherms of water in these glassy polymers.

  9. 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

  10. 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.

  11. 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...

  12. Facile preparation and characterization of new green emitting carbon dots for sensitive and selective off/on detection of Fe3+ion and ascorbic acid in water and urine samples and intracellular imaging in living cells.

    Science.gov (United States)

    Shamsipur, Mojtaba; Molaei, Karam; Molaabasi, Fatemeh; Alipour, Mohsen; Alizadeh, Naader; Hosseinkhani, Saman; Hosseini, Morteza

    2018-06-01

    Carbon dots (CDs) have gained great attention as multifunctional materials because of their interesting properties and general applicability. However, there are some reports for the preparation of highly luminescent green-emitting CDs (G-CDs), although these reports seem not to be extensible. Herein, new G-CDs (quantum yield: 27.2%) were synthesized from a facile hydrothermal treatment of p-aminosalicylic acid and ethylene glycol dimethacrylate as both carbon and nitrogen source and cross-linking agent, respectively. The chemical composition and optical properties of the as-prepared G-CDs were successfully investigated using transmission electron microscopy, atomic force microscopy, dynamic light scattering, X-ray diffraction, energy dispersive X-ray spectroscopy, Fourier transform infrared spectroscopy and fluorescence and UV-vis spectroscopies. Interestingly, the fluorescence intensity of G-CDs was selectivity quenched by Fe 3+ in the range of 0.05-10.0 µmol L- 1 , with a detection limit of 13.7 nmol L- 1 . Meanwhile, ascorbic acid found to reduce Fe 3+ to Fe 2+ , thereby causing restoration of the fluorescence of G-CDs. The detection limit for ascorbic acid detection was estimated as 82.0 nmol L- 1 over a linear range from 0.2 to 11.0 µmol L- 1 . Furthermore, the designed sensing platform was successfully utilized to the detection of Fe 3+ and ascorbic acid in water and urine samples and to intracellular imaging without surface modification. Copyright © 2018 Elsevier B.V. All rights reserved.

  13. Molecular-dynamics of water transport through membranes - water from solvent to solute

    NARCIS (Netherlands)

    BERENDSEN, HJC; MARRINK, SJ

    1993-01-01

    An application of Molecular Dynamics computer simulation (MD) to the process of transport of water through a lipid bilayer membrane is described. The permeation process is far too slow to be modeled by straightforward MD. In stead the inverse of the permeability coefficient is expressed as an

  14. 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

  15. 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.

  16. Application of dynamic programming to control khuzestan water resources system

    Science.gov (United States)

    Jamshidi, M.; Heidari, M.

    1977-01-01

    An approximate optimization technique based on discrete dynamic programming called discrete differential dynamic programming (DDDP), is employed to obtain the near optimal operation policies of a water resources system in the Khuzestan Province of Iran. The technique makes use of an initial nominal state trajectory for each state variable, and forms corridors around the trajectories. These corridors represent a set of subdomains of the entire feasible domain. Starting with such a set of nominal state trajectories, improvements in objective function are sought within the corridors formed around them. This leads to a set of new nominal trajectories upon which more improvements may be sought. Since optimization is confined to a set of subdomains, considerable savings in memory and computer time are achieved over that of conventional dynamic programming. The Kuzestan water resources system considered in this study is located in southwest Iran, and consists of two rivers, three reservoirs, three hydropower plants, and three irrigable areas. Data and cost benefit functions for the analysis were obtained either from the historical records or from similar studies. ?? 1977.

  17. 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.

  18. 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

  19. 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).

  20. 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.

  1. 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.

  2. 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

  3. Dynamics of hydration water and coupled protein sidechains around a polymerase protein surface

    Science.gov (United States)

    Qin, Yangzhong; Yang, Yi; Wang, Lijuan; Zhong, Dongping

    2017-09-01

    Water-protein coupled interactions are essential to the protein structural stability, flexibility and dynamic functions. The ultimate effects of the hydration dynamics on the protein fluctuations remain substantially unexplored. Here, we investigated the dynamics of both hydration water and protein sidechains at 13 different sites around the polymerase β protein surface using a tryptophan scan with femtosecond spectroscopy. Three types of hydration-water relaxations and two types of protein sidechain motions were determined, reflecting a highly dynamic water-protein interactions fluctuating on the picosecond time scales. The hydration-water dynamics dominate the coupled interactions with higher flexibility.

  4. 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

  5. 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.

  6. The dynamics of protein hydration water: a quantitative comparison of molecular dynamics simulations and neutron-scattering experiments.

    Science.gov (United States)

    Tarek, M; Tobias, D J

    2000-12-01

    We present results from an extensive molecular dynamics simulation study of water hydrating the protein Ribonuclease A, at a series of temperatures in cluster, crystal, and powder environments. The dynamics of protein hydration water appear to be very similar in crystal and powder environments at moderate to high hydration levels. Thus, we contend that experiments performed on powder samples are appropriate for discussing hydration water dynamics in native protein environments. Our analysis reveals that simulations performed on cluster models consisting of proteins surrounded by a finite water shell with free boundaries are not appropriate for the study of the solvent dynamics. Detailed comparison to available x-ray diffraction and inelastic neutron-scattering data shows that current generation force fields are capable of accurately reproducing the structural and dynamical observables. On the time scale of tens of picoseconds, at room temperature and high hydration, significant water translational diffusion and rotational motion occur. At low hydration, the water molecules are translationally confined but display appreciable rotational motion. Below the protein dynamical transition temperature, both translational and rotational motions of the water molecules are essentially arrested. Taken together, these results suggest that water translational motion is necessary for the structural relaxation that permits anharmonic and diffusive motions in proteins. Furthermore, it appears that the exchange of protein-water hydrogen bonds by water rotational/librational motion is not sufficient to permit protein structural relaxation. Rather, the complete exchange of protein-bound water molecules by translational displacement seems to be required.

  7. Low-Temperature Decoupling of Water and Protein Dynamics Measured by Neutron Scattering.

    Science.gov (United States)

    Benedetto, Antonio

    2017-10-05

    Water plays a major role in biosystems, greatly contributing to determine their structure, stability, and function. It is well known, for instance, that proteins require a minimum amount of water to be fully functional. Despite many years of intensive research, however, the detailed nature of protein-hydration water interactions is still partly unknown. The widely accepted "protein dynamical transition" scenario is based on perfect coupling between the dynamics of proteins and that of their hydration water, which has never been probed in depth experimentally. I present here high-resolution elastic neutron scattering measurements of the atomistic dynamics of lysozyme in water. The results show for the first time that the dynamics of proteins and of their hydration water are actually decoupled at low temperatures. This important result challenges the "protein dynamical transition" scenario and requires a new model to link protein dynamics to the dynamics of its hydration water.

  8. Biopolymer and Water Dynamics in Microbial Biofilm Extracellular Polymeric Substance

    Science.gov (United States)

    Hornemann, Jennifer A.; Lysova, Anna A.; Codd, Sarah L.; Seymour, Joseph D.; Busse, Scott C.; Stewart, Philip S.; Brown, Jennifer R.

    2008-01-01

    Nuclear magnetic resonance (NMR) is a noninvasive and nondestructive tool able to access several observable quantities in biofilms such as chemical composition, diffusion, and macroscale structure and transport. Pulsed gradient spin echo (PGSE) NMR techniques were used to measure spectrally resolved biomacromolecular diffusion in biofilm biomass, extending previous research on spectrally resolved diffusion in biofilms. The dominant free water signal was nulled using an inversion recovery modification of the traditional PGSE technique in which the signal from free water is minimized in order to view the spectra of components such as the rotationally mobile carbohydrates, DNA, and proteins. Diffusion data for the major constituents obtained from each of these spectral peaks demonstrate that the biomass of the biofilm contains both a fast and slow diffusion component. The dependence of diffusion on antimicrobial and environmental challenges suggests the polymer molecular dynamics measured by NMR are a sensitive indicator of biofilm function. PMID:18665639

  9. 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.

  10. 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.

  11. Thermodynamic and Dynamic Control of Upper Tropospheric Water Vapor

    Science.gov (United States)

    Takahashi, H.; Su, H.; Jiang, J. H.

    2014-12-01

    Upper tropospheric water vapor (UTWV) plays a key role in amplifying the global warming due to increasing CO2 since small changes of water vapor in the upper troposphere can cause much larger impact on the water vapor greenhouse effect than those in the lower atmosphere. Realistic simulation of UTWV and its variability is thus essential to the accuracy of climate change predictions. Deep convection has a strong influence on the UTWV, making it one of the most poorly simulated quantities in climate models. We evaluate 23 AMIP-type model simulations of UTWV submitted for the IPCC Fifth Assessment report (AR5) by "A-Train" satellite observations and reanalysis data and perform detailed error diagnosis. We find that large-scale dynamics and convection play a dominant role in controlling UTWV errors in climatological mean, seasonal cycle, and interannual variability, while thermodynamic control associated with temperature biases are important for the water vapor simulations in the lower troposphere and near the tropopause.

  12. 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

  13. 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

    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...... and that the moisture storage characteristic is process dependent with varying significance for the numerical simulation. On the basis of different building materials, a comprehensive instantaneous profile measurement study has been accomplished. Profiles of water content and relative humidity were obtained during...... a series of adsorption and desorption processes. The data provides clear evidence that the water content – water potential relationship is not only dependent on the process history, but also on the process dynamics. The higher moisture potential gradients were induced, the larger was the deviation between...

  14. Holistic irrigation water management approach based on stochastic soil water dynamics

    Science.gov (United States)

    Alizadeh, H.; Mousavi, S. J.

    2012-04-01

    Appreciating the essential gap between fundamental unsaturated zone transport processes and soil and water management due to low effectiveness of some of monitoring and modeling approaches, this study presents a mathematical programming model for irrigation management optimization based on stochastic soil water dynamics. The model is a nonlinear non-convex program with an economic objective function to address water productivity and profitability aspects in irrigation management through optimizing irrigation policy. Utilizing an optimization-simulation method, the model includes an eco-hydrological integrated simulation model consisting of an explicit stochastic module of soil moisture dynamics in the crop-root zone with shallow water table effects, a conceptual root-zone salt balance module, and the FAO crop yield module. Interdependent hydrology of soil unsaturated and saturated zones is treated in a semi-analytical approach in two steps. At first step analytical expressions are derived for the expected values of crop yield, total water requirement and soil water balance components assuming fixed level for shallow water table, while numerical Newton-Raphson procedure is employed at the second step to modify value of shallow water table level. Particle Swarm Optimization (PSO) algorithm, combined with the eco-hydrological simulation model, has been used to solve the non-convex program. Benefiting from semi-analytical framework of the simulation model, the optimization-simulation method with significantly better computational performance compared to a numerical Mote-Carlo simulation-based technique has led to an effective irrigation management tool that can contribute to bridging the gap between vadose zone theory and water management practice. In addition to precisely assessing the most influential processes at a growing season time scale, one can use the developed model in large scale systems such as irrigation districts and agricultural catchments. Accordingly

  15. Rotational dynamics of gold nanoparticle chains in water solution

    Energy Technology Data Exchange (ETDEWEB)

    Zimbone, M.; Musumeci, P.; Baeri, P. [Dipartimento di Fisica ed Astronomia (Italy); Messina, E. [Dipartimento di Scienze Chimiche (Italy); Boninelli, S. [MATIS IMM CNR (Italy); Compagnini, G. [Dipartimento di Scienze Chimiche (Italy); Calcagno, L., E-mail: lucia.calcagno@ct.infn.it [Dipartimento di Fisica ed Astronomia (Italy)

    2012-12-15

    In this work we report a study on the determination of the shape of aggregated gold colloids, obtained by adding pyridine to a solution of pure gold nanoparticles prepared by laser ablation in water studying their dynamic behavior. We have simultaneously measured the translational and rotational diffusion coefficients of dilute solutions of the as-prepared and aggregated gold nanoparticles by polarized and depolarized dynamic light scattering. An increase of the hydrodynamic radius from 26 to 135 nm and a decrease of the rotational diffusion coefficient of two order of magnitude are measured with increasing the pyridine concentration, both correlated to the aggregate formation. The dynamic properties of nanoaggregates have been interpreted by applying a model which allows a direct evaluation of translation and rotational diffusion coefficients of a chain of spherical particles by changing the number and the relative position of each nanoparticle in the aggregate. The comparison between experimental and calculated values indicates that an aggregation of less than ten isolated nanoparticles produces mainly rod-like chains, while aggregate morphology approaches the fractal-like configuration with increasing aggregation number.

  16. 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......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....... We found that TonEBP was strongly activated after 4 and 16 hours in cells in high NaCl hypertonic medium but not after 4 or 16 hours in isotonically shrunken cells. Cells treated with high NaCl hypertonic medium for 4 hours had significantly higher intracellular concentrations of both K(+) and Na...

  17. 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.

  18. Water, solute, and segmental dynamics in polysaccharide hydrogels.

    Science.gov (United States)

    Cavalieri, Francesca; Chiessi, Ester; Finelli, Ivana; Natali, Francesca; Paradossi, Gaio; Telling, Mark F

    2006-08-07

    Polysaccharide hydrogels have found several applications in the food industry, in biomedicine, and cosmetics. The study of polysaccharide hydrogels offers a challenging scenario of intrinsic heterogeneities in the crosslinking density and large time and space ranges that characterize a number of dynamic processes entailing segmental motions, water diffusion, and small-molecule diffusion. The understanding of such complex features is essential because of the extensive use of polysaccharidic moieties in the food industry, biomedical devices, and cosmetics. The study of phenomena occurring at the nanoscale to the mesoscale requires the combination of investigative tools to probe different time and distance scales and the structural characterization of the networks by established methodologies such as swelling and elastic modulus measurements. Elastic and quasielastic neutron scattering, and fluorescence recovery after photobleaching are emerging methodologies in this field. In this feature article we focus, somewhat arbitrarily, on these new approaches because other techniques, such as low-resolution proton NMR relaxometry and rheology, have been already described thoroughly in the literature. Case examples of polysaccharide hydrogels studied by neutron scattering and fluorescence recovery are presented here as contributions to the comprehension of the dynamic behavior of physical and chemical hydrogels based on polysaccharides. Quasielastic incoherent neutron scattering experiment on a Sephadex hydrogel sample at different temperatures.

  19. 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

  20. Dynamic Change of Water Quality in Hyporheic Zone at Water Curtain Cultivation Area, Cheongju, Korea

    Science.gov (United States)

    Moon, S. H.; Kim, Y.

    2015-12-01

    There has been recently growing numbers of facilities for water curtain cultivation of strawberry and lettuce in Korea. These areas are nearly all located in the fluvial deposits near streams which can replenish water resources into exhausted groundwater aquifers during peak season. The purpose of this study is on groundwater chemistry and the change in physical and chemical properties due to stream-groundwater exchange or mixing in the representative agricultural area among the Jurassic granitic terrain of Korea. In the study area, groundwater level continuously decreased from November through March due to intensive use of groundwater, which forced stream water into aquifer. After March, groundwater level was gradually recovered to the original state. To evaluate the extent and its variations of stream water mixing into aquifer, field parameters including T, pH, EC and DO values, concentrations of major ions and oxygen and hydrogen stable isotopic ratios were used. Field measurements and water sample collections were performed several times from 2012 to 2015 mainly during peak time of groundwater use. To compare the temporal variations and areal differences, 21 wells from four cross sections perpendicular to stream line were used. While water temperature, EC values and concentrations of Ca, Mg, Si, HCO3 showed roughly gradual increase from stream line to 150 m distance, pH and DO values showed reverse phenomenon. This can be used to evaluate the extent and limit of stream water introduction into aquifer. However, individual wells showed yearly variations in those parameters and this dynamic and unstable feature indicates that mixing intensity of stream water over groundwater in this hyporheic zone varied year by year according to amounts of groundwater use and decrease of groundwater level.

  1. 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.

  2. A dose and time response Markov model for the in-host dynamics of infection with intracellular bacteria following inhalation: with application to Francisella tularensis.

    Science.gov (United States)

    Wood, R M; Egan, J R; Hall, I M

    2014-06-06

    In a novel approach, the standard birth-death process is extended to incorporate a fundamental mechanism undergone by intracellular bacteria, phagocytosis. The model accounts for stochastic interaction between bacteria and cells of the immune system and heterogeneity in susceptibility to infection of individual hosts within a population. Model output is the dose-response relation and the dose-dependent distribution of time until response, where response is the onset of symptoms. The model is thereafter parametrized with respect to the highly virulent Schu S4 strain of Francisella tularensis, in the first such study to consider a biologically plausible mathematical model for early human infection with this bacterium. Results indicate a median infectious dose of about 23 organisms, which is higher than previously thought, and an average incubation period of between 3 and 7 days depending on dose. The distribution of incubation periods is right-skewed up to about 100 organisms and symmetric for larger doses. Moreover, there are some interesting parallels to the hypotheses of some of the classical dose-response models, such as independent action (single-hit model) and individual effective dose (probit model). The findings of this study support experimental evidence and postulations from other investigations that response is, in fact, influenced by both in-host and between-host variability.

  3. The Role of Vegetation Dynamics on the Soil Water Balance in Water-Limited Ecosystems

    Science.gov (United States)

    Montaldo, N.; Rondena, R.; Albertson, J. D.; Mancini, M.

    2003-12-01

    The structure and function of the vegetation regulates the exchange of mass, energy and momentum across the biosphere-atmosphere interface. Vegetation dynamics are usually neglected, other than seasonal phenology, in land surface models (LSMs). However, changes in vegetation densities, influencing the partitioning of incoming solar energy into sensible and latent heat fluxes, can result in long-term changes in both local and global climates (e.g., precipitation and temperature), which in turn will feedback to affect the vegetation growth. In semi-arid regions, this may result in persistent drought and desertification, with substantial impacts on the human populations of these regions through reduction in agricultural productivity and reduction in quantity and quality of water supply. With an objective of finding a simple vegetation model able to accurately simulate the leaf area index (LAI) dynamics, vegetation models of different level of complexity (e.g., including or not the modeling of the root biomass or the modeling of the dead biomass) are developed and compared. The vegetation dynamics models are coupled to a LSM, with the vegetation models providing the green biomass and the LAI evolution through time, and the LSM using this information in the computation of the land surface fluxes and updating the soil water content in the root-zone. We explore the models on a case study of a water limited grass field in California. Results show that a simple vegetation model that simulates the living aboveground green biomass (i.e., with low parameterization and computational efforts) is able to accurately simulate the LAI. Results also highlight the importance of including the plant growth model in the LSM when studying the climate-soil-vegetation interactions and the impact of watershed management practices on the scarce water resources over moderate to long time scales. The inclusion of the vegetation model in the LSM is demonstrated to be essential for assessing the

  4. Site-specific hydration dynamics in the nonpolar core of a molten globule by dynamic nuclear polarization of water.

    Science.gov (United States)

    Armstrong, Brandon D; Choi, Jennifer; López, Carlos; Wesener, Darryl A; Hubbell, Wayne; Cavagnero, Silvia; Han, Songi

    2011-04-20

    Water-protein interactions play a direct role in protein folding. The chain collapse that accompanies protein folding involves extrusion of water from the nonpolar core. For many proteins, including apomyoglobin (apoMb), hydrophobic interactions drive an initial collapse to an intermediate state before folding to the final structure. However, the debate continues as to whether the core of the collapsed intermediate state is hydrated and, if so, what the dynamic nature of this water is. A key challenge is that protein hydration dynamics is significantly heterogeneous, yet suitable experimental techniques for measuring hydration dynamics with site-specificity are lacking. Here, we introduce Overhauser dynamic nuclear polarization at 0.35 T via site-specific nitroxide spin labels as a unique tool to probe internal and surface protein hydration dynamics with site-specific resolution in the molten globular, native, and unfolded protein states. The (1)H NMR signal enhancement of water carries information about the local dynamics of the solvent within ∼10 Å of a spin label. EPR is used synergistically to gain insights on local polarity and mobility of the spin-labeled protein. Several buried and solvent-exposed sites of apoMb are examined, each bearing a covalently bound nitroxide spin label. We find that the nonpoloar core of the apoMb molten globule is hydrated with water bearing significant translational dynamics, only 4-6-fold slower than that of bulk water. The hydration dynamics of the native state is heterogeneous, while the acid-unfolded state bears fast-diffusing hydration water. This study provides a high-resolution glimpse at the folding-dependent nature of protein hydration dynamics.

  5. Dynamics of controlled release systems based on water-in-water emulsions: a general theory.

    Science.gov (United States)

    Sagis, Leonard M C

    2008-10-06

    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 pharmaceutical applications. The stress-deformation behavior of the droplets in these systems is very complex, and affected by mass transfer across the interface. The relaxation time of a deformation of a droplet may depend on interfacial properties such as surface tension, bending rigidity, spontaneous curvature, permeability, and interfacial viscoelasticity. It also depends on bulk viscoelasticity and composition. A non-equilibrium thermodynamic model is developed for the dynamic behavior of these systems, which incorporates all these parameters, and is based on the interfacial transport phenomena (ITP) formalism. The ITP formalism allows us to describe all water-in-water emulsions with one general theory. Phase-separated biopolymer solutions, and dispersions of hydrogel beads, liposomes, polymersomes, polymer microcapsules, and colloidosomes are basically limiting cases of this general theory with respect to bulk and interfacial rheological behavior.

  6. A Multiagent Dynamic Assessment Approach for Water Quality Based on Improved Q-Learning Algorithm

    Directory of Open Access Journals (Sweden)

    Jianjun Ni

    2013-01-01

    Full Text Available The dynamic water quality assessment is a challenging and critical issue in water resource management systems. To deal with this complex problem, a dynamic water assessment model based on multiagent technology is proposed, and an improved Q-learning algorithm is used in this paper. In the proposed Q-learning algorithm, a fuzzy membership function and a punishment mechanism are introduced to improve the learning speed of Q-learning algorithm. The dynamic water quality assessment for different regions and the prewarning of water pollution are achieved by using an interaction factor in the proposed approach. The proposed approach can deal with various situations, such as static and dynamic water quality assessment. The experimental results show that the water quality assessment based on the proposed approach is more accurate and efficient than the general methods.

  7. Horizontal soil water potential heterogeneity: simplifying approaches for crop water dynamics models

    Science.gov (United States)

    Couvreur, V.; Vanderborght, J.; Beff, L.; Javaux, M.

    2014-05-01

    use of 1-D spatial discretisation to represent soil-plant water dynamics is a worthy choice for densely seeded crops. For wide-row crops, e.g. maize, further theoretical developments that better account for horizontal SWP heterogeneity might be needed in order to properly predict soil-plant hydrodynamics in 1-D.

  8. 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...

  9. Molecular dynamics simulations of water, solution, and clay mineral-water systems (Invited)

    Science.gov (United States)

    Kawamura, K.

    2009-12-01

    Clays and clay minerals together with zeolites are major mineral components in the earth's surface environment. These minerals interact with the atmosphere, natural water, inorganic and organic components in soils, etc. Physicochemical processes in the surface region are generally complex and difficult to understand because of the complicated "molecular" structures and the ambient conditions under wet circumstances. We have investigated the structure and physical/dynamical properties of the mineral-gas/liquid systems by means of molecular simulation methods; molecular dynamics and Metropolis Monte Carlo methods. Swelling of smectite and adsorption of inorganic molecules in clay minerals and zeolites, etc. were simulated and analyzed on the basis of the atomic and molecular processes. We have developed atomic and molecular interaction models of inorganic systems. The models compose of electrostatic, short range repulsive, van der Waals and covalent (radial and angular) terms with respect to all the elements appeared in the mineral-water systems. All of our molecular dynamics simulations (MD) were performed with full degree of freedom of atom motions. Using the model for H2O molecule, the structure and physical properties such as density, diffusion coefficients, etc. of ice polymorphs and water are well reproduced. Alkaliharide aqueous solutions and gas hydrates and their (hydrophobic) solutions are also reasonably simulated. Clay mineral-water interactions are particularly important to understand the mechanical and chemical processes in the environments, in order to develop nano-composite materials, and to use clays in engineering applications. Absorption and swelling are the most remarkable properties of clay minerals, specially smectite. We have investigate these properties by means of molecular simulation methods using various clay minerals-water/solution systems. The swelling curves, the relation between humidity and the basal spacings, were reproduced

  10. Can xenon in water inhibit ice growth? Molecular dynamics of phase transitions in water$-$Xe system

    OpenAIRE

    Artyukhov, Vasilii I.; Pulver, Alexander Yu.; Peregudov, Alex; Artyuhov, Igor

    2014-01-01

    Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We study the structure and dynamics of xenon water solution as a function of temperature. Homogeneous nucleation of clathrate hydrate phase is observed and characterized. As the temperature is further reduced we observe hints of dissociation of clathrate due to stronger hydrophobic hydration, pointing towards a po...

  11. Soil water dynamics during precipitation in genetic horizons of Retisol

    Science.gov (United States)

    Zaleski, Tomasz; Klimek, Mariusz; Kajdas, Bartłomiej

    2017-04-01

    Retisols derived from silty deposits dominate in the soil cover of the Carpathian Foothills. The hydrophysical properties of these are determined by the grain-size distribution of the parent material and the soil's "primary" properties shaped in the deposition process. The other contributing factors are the soil-forming processes, such as lessivage (leaching of clay particles), and the morphogenetic processes that presently shape the relief. These factors are responsible for the "secondary" differentiation of hydrophysical properties across the soil profile. Both the primary and secondary hydrophysical properties of soils (the rates of water retention, filtration and infiltration, and the moisture distribution over the soil profile) determine their ability to take in rainfall, the amount of rainwater taken in, and the ways of its redistribution. The aims of the study, carried out during 2015, were to investigate the dynamics of soil moisture in genetic horizons of Retisol derived from silty deposits and to recognize how fast and how deep water from precipitation gets into soil horizons. Data of soil moisture were measured using 5TM moisture and temperature sensor and collected by logger Em50 (Decagon Devices USA). Data were captured every 10 minutes from 6 sensors at depths: - 10 cm, 20 cm, 40 cm, 60 cm and 80 cm. Precipitation data come from meteorological station situated 50 m away from the soil profile. Two zones differing in the type of water regime were distinguished in Retisol: an upper zone comprising humic and eluvial horizons, and a lower zone consisting of illuvial and parent material horizons. The upper zone shows smaller retention of water available for plants, and relatively wide fluctuations in moisture content, compared to the lower zone. The lower zone has stable moisture content during the vegetation season, with values around the water field capacity. Large changes in soil moisture were observed while rainfall. These changes depend on the volume

  12. Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics

    OpenAIRE

    Stirnemann, Guillaume; Laage, Damien

    2012-01-01

    International audience; We combine molecular dynamics simulations and analytic modeling to determine the origin of the non-Arrhenius temperature dependence of liquid water's reorientation and hydrogen-bond dynamics between 235 K and 350 K. We present a quantitative model connecting hydrogen-bond exchange dynamics to local structural fluctuations, measured by the asphericity of Voronoi cells associated with each water molecule. For a fixed local structure the regular Arrhenius behavior is reco...

  13. 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.

  14. A decision support tool for sustainable planning of urban water systems: presenting the Dynamic Urban Water Simulation Model.

    Science.gov (United States)

    Willuweit, Lars; O'Sullivan, John J

    2013-12-15

    Population growth, urbanisation and climate change represent significant pressures on urban water resources, requiring water managers to consider a wider array of management options that account for economic, social and environmental factors. The Dynamic Urban Water Simulation Model (DUWSiM) developed in this study links urban water balance concepts with the land use dynamics model MOLAND and the climate model LARS-WG, providing a platform for long term planning of urban water supply and water demand by analysing the effects of urbanisation scenarios and climatic changes on the urban water cycle. Based on potential urbanisation scenarios and their effects on a city's water cycle, DUWSiM provides the functionality for assessing the feasibility of centralised and decentralised water supply and water demand management options based on forecasted water demand, stormwater and wastewater generation, whole life cost and energy and potential for water recycling. DUWSiM has been tested using data from Dublin, the capital of Ireland, and it has been shown that the model is able to satisfactorily predict water demand and stormwater runoff. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. 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

  16. Using System Dynamic Model and Neural Network Model to Analyse Water Scarcity in Sudan

    Science.gov (United States)

    Li, Y.; Tang, C.; Xu, L.; Ye, S.

    2017-07-01

    Many parts of the world are facing the problem of Water Scarcity. Analysing Water Scarcity quantitatively is an important step to solve the problem. Water scarcity in a region is gauged by WSI (water scarcity index), which incorporate water supply and water demand. To get the WSI, Neural Network Model and SDM (System Dynamic Model) that depict how environmental and social factors affect water supply and demand are developed to depict how environmental and social factors affect water supply and demand. The uneven distribution of water resource and water demand across a region leads to an uneven distribution of WSI within this region. To predict WSI for the future, logistic model, Grey Prediction, and statistics are applied in predicting variables. Sudan suffers from severe water scarcity problem with WSI of 1 in 2014, water resource unevenly distributed. According to the result of modified model, after the intervention, Sudan’s water situation will become better.

  17. Real-time visualization of intracellular hydrodynamics in single living cells

    NARCIS (Netherlands)

    Potma, Eric O.; Boeij, Wim P. de; Haastert, Peter J.M. van; Wiersma, Douwe A.

    2001-01-01

    Intracellular water concentrations in single living cells were visualized by nonlinear coherent anti-Stokes Raman scattering (CARS) microscopy. In combination with isotopic exchange measurements, CARS microscopy allowed the real-time observation of transient intracellular hydrodynamics at a high

  18. 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...... and future costs for given surface water reservoir and groundwater aquifer end storages. The immediate cost is found by solving a simple linear allocation sub-problem, and the future costs are assessed by interpolation in the total cost matrix from the following time step. Total costs for all stages...

  19. 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...

  20. 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.

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

    Science.gov (United States)

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

    2016-09-01

    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.

  2. Critical behavior of 2,6-dimethylpyridine-water: Measurements of specific heat, dynamic light scattering, and shear viscosity

    DEFF Research Database (Denmark)

    Mirzaev, S. Z.; Behrends, R.; Heimburg, Thomas Rainer

    2006-01-01

    2,6-dimethylpyridine-water, specific heat, dynamic light scattering, shear viscosity Udgivelsesdato: 14 April......2,6-dimethylpyridine-water, specific heat, dynamic light scattering, shear viscosity Udgivelsesdato: 14 April...

  3. Dynamics of the Pebble Beach in the Protected Water Area

    Directory of Open Access Journals (Sweden)

    Nikolay K. Makarov

    2013-01-01

    Full Text Available Mathematical modeling of the dynamics of the pebble beach in the area of artificial cape, performed in programs designed with the participation of the author, and included a calculation of the diffraction, refraction, transformation, and waves breaking, sediment transport and dynamics of the beach. By results of modeling the optimum configuration of protective constructions is offered.

  4. Water Dynamics in Living Cells and Tumor Cell Migration in Confined Microenvironments

    Science.gov (United States)

    Sun, Sean

    More than 70% of the total mass in living cells is water. In most biological scenarios water serves as a passive medium responsible for solvation and proper functioning of proteins. However, it has been long recognized that there are situations where dynamic transport of water in cells is important. First, cells actively transport water in order to maintain its volume, and because cell volume directly influences cell shape and internal hydrostatic pressure, it is a critical aspect of cell mechanics. Furthermore, cell volume is coupled to protein synthesis which ultimately determines the cell size. Therefore water transport and cell volume dynamics ultimately impact cell growth and division. Second, epithelial cells in organs such as the eye and kidney actively transport water across the cell membrane and the epithelial layer. Indeed, water channels such as aquaporins increase water permeability of the membrane and facilitate this transport. Recent, we have shown that in confined microenvironments, active transport of water is responsible for actin-independent cell movement in confined spaces, especially for cancer cells. These results suggest that cells actively control its water content. The active regulation of water content is a crucial aspect of cell dynamics. We will discuss a theoretical model of cell pressure/volume control. Implications of this model for active cell dynamics in multi-cellular epithelial sheets will be discussed.

  5. 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...

  6. 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

  7. Dynamics of water in deoxyribonucleic acid studied by neutron inelastic scattering

    International Nuclear Information System (INIS)

    Walder, V.S.; Vinhas, L.A.; Fulfaro, R.

    1980-01-01

    In order to study the dynamics of water present in biological molecules neutron inelastic scattering measurements were performed on natural and dehydrated DNA samples, using a cold neutron time-of-flight spectrometer. The water frequency spectrum obtained by difference from the natural and the dehydrated DNA spectra indicates that water molecule motions in the helicoidal DNA structure are quite similar to those in liquid water. (Author) [pt

  8. Water signal attenuation in diffusion-weighted 1H NMR experiments during cerebral ischemia: influence of intracellular restrictions, extracellular tortuosity, and exchange

    Czech Academy of Sciences Publication Activity Database

    Pfeuffer, J.; Dreher, W.; Syková, Eva; Leibfritz, D.

    1998-01-01

    Roč. 16, č. 9 (1998), s. 1023-1032 ISSN 0730-725X R&D Projects: GA ČR(CZ) GA309/96/0884 Institutional research plan: CEZ:AV0Z5039906 Keywords : restricted diffusion * water exchange * diffusion time dependence Subject RIV: FH - Neurology

  9. Dynamics of circulation of the waters around India

    Digital Repository Service at National Institute of Oceanography (India)

    Shetye, S.R.

    During the last decade the understanding of dynamics of the large-scale seasonal coastal currents around India has markedly improved. However, a number of major issues concerning circulation on the shelf and in the estuaries remain unresolved...

  10. PnET Models: Carbon, Nitrogen, Water Dynamics in Forest Ecosystems (Vers. 4 and 5)

    Data.gov (United States)

    National Aeronautics and Space Administration — ABSTRACT: PnET (Photosynthetic / EvapoTranspiration model) is a nested series of models of carbon, water, and nitrogen dynamics in forest ecosystems. The models can...

  11. PnET Models: Carbon, Nitrogen, Water Dynamics in Forest Ecosystems (Vers. 4 and 5)

    Data.gov (United States)

    National Aeronautics and Space Administration — PnET (Photosynthetic / EvapoTranspiration model) is a nested series of models of carbon, water, and nitrogen dynamics in forest ecosystems. The models can be used to...

  12. 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...... 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......-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...

  13. 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

  14. 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

  15. On the structure and dynamics of water associated with single-supported zwitterionic and anionic membranes

    Science.gov (United States)

    Miskowiec, A.; Buck, Z. N.; Hansen, F. Y.; Kaiser, H.; Taub, H.; Tyagi, M.; Diallo, S. O.; Mamontov, E.; Herwig, K. W.

    2017-03-01

    We have used high-resolution quasielastic neutron scattering (QENS) to investigate the dynamics of water molecules (time scale of motion ˜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 of the membrane-associated water, which have not been observed in previous studies of multilayer membranes. We interpret these successive phase transitions as evidence of different types of water that are common to the two membranes and which are defined by their local environment: bulk-like water located furthest from 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 present at temperatures below the freezing point of bulk-like water. We then go on to determine the temperature dependence of the translational diffusion coefficient of the water associated with single-supported DMPG membranes containing two different amounts of water as we have previously done for DMPC. To our knowledge, there have been no previous studies comparing the dynamics of water in proximity to zwitterionic and anionic membranes. Our analysis of the water dynamics of the DMPG and DMPC membranes supports the classification of water types that we have inferred from their freezing/melting behavior. However, just as we observe large differences in the freezing/melting behavior between these model membranes for the same water type, our measurements demonstrate variation between these

  16. 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.

  17. Dynamic water vapour sorption in gluten and starch films

    NARCIS (Netherlands)

    Oliver, L.; Meinders, M.B.J.

    2011-01-01

    Water sorption of gluten and wheat starch films as a function of water activity was studied using gravimetric step-change sorption experiments. Films of different thicknesses were used with the aim to vary the characteristic diffusion time and to get insights in the contribution of the polymer-chain

  18. Dynamics of hydrogen bonds in water and consequences for the ...

    Indian Academy of Sciences (India)

    Figure. 1 summarizes the situation in a schematic and simplified way. As pointed out above, to know the behaviour of liquid water we must take into account the properties of the intermolecular hydrogen bonds (HB). The peculiar behaviour of liquid water is due to such bonds, more precisely, due to three of their properties:.

  19. 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.

  20. Dynamic Water Regulation Under Endogenous Irrigation Investment and Production Uncertainty

    OpenAIRE

    Zhang, Jiangfeng

    2001-01-01

    We study the problem of regulating California agriculture water use. Regulatory decisions are conditioned on current information as well as the anticipation of future learning. Endogenous learning, either about damages from waterlogging or about abatement costs, affects the optimal control today. These regulations affect farmers' water usage and their incentives to adopt new irrigation technology.

  1. 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

    1. Introduction. River water quality management problems are characterized by various uncertainties at differ- ... model to achieve the maximum economic benefits without violating water quality standards. This model ..... for aquatic life, for example, would be a useful application of the methodology presented in the paper.

  2. Seed dynamics linked to variability in movement of tidal water

    NARCIS (Netherlands)

    Chang, E. R.; Veeneklaas, R. M.; Bakker, J. P.

    Question: Community structure may be influenced by patterns of dispersed seeds (seed rain) because they contribute to the template of plant community development. We explored factors influencing seed rain in a system dominated by tidal water, where direction and magnitude of water flow are difficult

  3. Multi-Decadal Surface Water Dynamics in North American Tundra

    Science.gov (United States)

    Carroll, Mark L.; Loboda, Tatiana V.

    2017-01-01

    Over the last several decades, warming in the Arctic has outpaced the already impressive increases in global mean temperatures. The impact of these increases in temperature has been observed in a multitude of ecological changes in North American tundra including changes in vegetative cover, depth of active layer, and surface water extent. The low topographic relief and continuous permafrost create an ideal environment for the formation of small water bodies - a definitive feature of tundra surface. In this study, water bodies in Nunavut territory in northern Canada were mapped using a long-term record of remotely sensed observations at 30 meters spatial resolution from the Landsat suite of instruments. The temporal trajectories of water extent between 1985 and 2015 were assessed. Over 675,000 water bodies have been identified over the 31-year study period with over 168,000 showing a significant (probability is less than 0.05) trend in surface area. Approximately 55 percent of water bodies with a significant trend were increasing in size while the remaining 45 percent were decreasing in size. The overall net trend for water bodies with a significant trend is 0.009 hectares per year per water body.

  4. 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

    Keywords. Fuzzy decision; stochastic optimization; water quality; streamflow. 1. Introduction. River water quality management problems are characterized by various uncertainties at differ- ent stages of decision making to arrive at optimal allocation of the assimilative capacity of the river system. The two types of uncertainties ...

  5. 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

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

    NARCIS (Netherlands)

    Zondervan, E.; Betlem, Bernardus H.L.; Roffel, B.

    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

  7. Dynamic graphene filters for selective gas-water-oil separation.

    Science.gov (United States)

    Bong, Jihye; Lim, Taekyung; Seo, Keumyoung; Kwon, Cho-Ah; Park, Ju Hyun; Kwak, Sang Kyu; Ju, Sanghyun

    2015-09-23

    Selective filtration of gas, water, and liquid or gaseous oil is essential to prevent possible environmental pollution and machine/facility malfunction in oil-based industries. Novel materials and structures able to selectively and efficiently filter liquid and vapor in various types of solutions are therefore in continuous demand. Here, we investigate selective gas-water-oil filtration using three-dimensional graphene structures. The proposed approach is based on the adjustable wettability of three-dimensional graphene foams. Three such structures are developed in this study; the first allows gas, oil, and water to pass, the second blocks water only, and the third is exclusively permeable to gas. In addition, the ability of three-dimensional graphene structures with a self-assembled monolayer to selectively filter oil is demonstrated. This methodology has numerous potential practical applications as gas, water, and/or oil filtration is an essential component of many industries.

  8. 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.

  9. 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.

  10. 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

  11. Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

    Science.gov (United States)

    Benjamin, Ilan; Pohorille, Andrew

    1993-01-01

    The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

  12. Molecular cloning, characterization and analysis of the intracellular localization of a water-soluble chlorophyll-binding protein (WSCP) from Virginia pepperweed (Lepidium virginicum), a unique WSCP that preferentially binds chlorophyll b in vitro.

    Science.gov (United States)

    Takahashi, Shigekazu; Yanai, Haruna; Oka-Takayama, Yuko; Zanma-Sohtome, Aya; Fujiyama, Kosaku; Uchida, Akira; Nakayama, Katsumi; Satoh, Hiroyuki

    2013-12-01

    Various plants possess non-photosynthetic, hydrophilic chlorophyll (Chl) proteins called water-soluble Chl-binding proteins (WSCPs). WSCPs are categorized into two classes; Class I (photoconvertible type) and Class II (non-photoconvertible type). Among Class II WSCPs, only Lepidium virginicum WSCP (LvWSCP) exhibits a low Chl a/b ratio compared with that found in the leaf. Although the physicochemical properties of LvWSCP have been characterized, its molecular properties have not yet been documented. Here, we report the characteristics of the LvWSCP gene, the biochemical properties of a recombinant LvWSCP, and the intracellular localization of LvWSCP. The cloned LvWSCP gene possesses a 669-bp open reading frame. Matrix-assisted laser desorption ionization time-of-flight mass spectrometry analysis revealed that the precursor of LvWSCP contains both N- and C-terminal extension peptides. RT-PCR analysis revealed that LvWSCP was transcribed in various tissues, with the levels being higher in developing tissues. A recombinant LvWSCP and hexa-histidine fusion protein (LvWSCP-His) could remove Chls from the thylakoid in aqueous solution and showed an absorption spectrum identical to that of native LvWSCP. Although LvWSCP-His could bind both Chl a and Chl b, it bound almost exclusively to Chl b when reconstituted in 40 % methanol. To clarify the intracellular targeting functions of the N- and C-terminal extension peptides, we constructed transgenic Arabidopsis thaliana lines expressing the Venus protein fused with the LvWSCP N- and/or C-terminal peptides, as well as Venus fused at the C-terminus of LvWSCP. The results showed that the N-terminal peptide functioned in ER body targeting, while the C-terminal sequence did not act as a trailer peptide.

  13. A comparison of simulation models for predicting soil water dynamics in bare and vegetated lysimeters

    Energy Technology Data Exchange (ETDEWEB)

    Link, S.O.; Kickert, R.N.; Fayer, M.J.; Gee, G.W.

    1993-06-01

    This report describes the results of simulation models used to predict soil water storage dynamics at the Field Lysimeter Test Facility (FLTF) weighing lysimeters. The objectives of this research is to develop the capability to predict soil water storage dynamics with plants in support of water infiltration control studies for the Hanford Permanent Isolation Barrier Development Program. It is important to gain confidence in one`s ability to simulate soil water dynamics over long time periods to assess the barrier`s ability to prevent drainage. Two models were compared for their ability to simulate soil water storage dynamics with and without plants in weighing lysimeters, the soil water infiltration and movement (SWIM) and the simulation of production and utilization of rangelands (SPUR-91) models. These models adequately simulated soil water storage dynamics for the weighing lysimeters. The range of root mean square error values for the two models was 7.0 to 19.8. This compares well with the range reported by Fayer et al. (1992) for the bare soil data sets of 8.1 to 22.1. Future research will test the predictive capability of these models for longer term lysimeter data sets and for historical data sets collected in various plant community types.

  14. 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.

  15. 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)

  16. Sub-10-nm intracellular bioelectronic probes from nanowire-nanotube heterostructures.

    Science.gov (United States)

    Fu, Tian-Ming; Duan, Xiaojie; Jiang, Zhe; Dai, Xiaochuan; Xie, Ping; Cheng, Zengguang; Lieber, Charles M

    2014-01-28

    The miniaturization of bioelectronic intracellular probes with a wide dynamic frequency range can open up opportunities to study biological structures inaccessible by existing methods in a minimally invasive manner. Here, we report the design, fabrication, and demonstration of intracellular bioelectronic devices with probe sizes less than 10 nm. The devices are based on a nanowire-nanotube heterostructure in which a nanowire field-effect transistor detector is synthetically integrated with a nanotube cellular probe. Sub-10-nm nanotube probes were realized by a two-step selective etching approach that reduces the diameter of the nanotube free-end while maintaining a larger diameter at the nanowire detector necessary for mechanical strength and electrical sensitivity. Quasi-static water-gate measurements demonstrated selective device response to solution inside the nanotube, and pulsed measurements together with numerical simulations confirmed the capability to record fast electrophysiological signals. Systematic studies of the probe bandwidth in different ionic concentration solutions revealed the underlying mechanism governing the time response. In addition, the bandwidth effect of phospholipid coatings, which are important for intracellular recording, was investigated and modeled. The robustness of these sub-10-nm bioelectronics probes for intracellular interrogation was verified by optical imaging and recording the transmembrane resting potential of HL-1 cells. These ultrasmall bioelectronic probes enable direct detection of cellular electrical activity with highest spatial resolution achieved to date, and with further integration into larger chip arrays could provide a unique platform for ultra-high-resolution mapping of activity in neural networks and other systems.

  17. Three-dimensional numerical simulations of water droplet dynamics in a PEMFC gas channel

    Science.gov (United States)

    Zhu, Xun; Sui, P. C.; Djilali, Ned

    The dynamic behavior of liquid water emerging from the gas diffusion layer (GDL) into the gas flow channel of a polymer electrolyte membrane fuel cell (PEMFC) is modeled by considering a 1000 μm long air flow microchannel with a 250 μm × 250 μm square cross section and having a pore on the GDL surface through which water emerges with prescribed flow rates. The transient three-dimensional two-phase flow is solved using Computational fluid dynamics in conjunction with a volume of fluid method. Simulations of the processes of water droplet emergence, growth, deformation and detachment are performed to explicitly track the evolution of the liquid-gas interface, and to characterize the dynamics of a water droplet subjected to air flow in the bulk of the gas channel in terms of departure diameter, flow resistance coefficient, water saturation, and water coverage ratio. Parametric simulations including the effects of air flow velocity, water injection velocity, and dimensions of the pore are performed with a particular focus on the effect of the hydrophobicity of the GDL surface while the static contact angles of the other channel walls are set to 45°. The wettability of the microchannel surface is shown to have a major impact on the dynamics of the water droplet, with a droplet splitting more readily and convecting rapidly on a hydrophobic surface, while for a hydrophilic surface there is a tendency for spreading and film flow formation. The hydrophilic side walls of the microchannel appear to provide some benefit by lifting the attached water from the GDL surface, thus freeing the GDL-flow channel interface for improved mass transfer of the reactant. Higher air inlet velocities are shown to reduce water coverage of the GDL surface. Lower water injection velocities as well as smaller pore sizes result in earlier departure of water droplets and lower water volume fraction in the microchannel.

  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. Dynamic graphene filters for selective gas-water-oil separation

    OpenAIRE

    Jihye Bong; Taekyung Lim; Keumyoung Seo; Cho-Ah Kwon; Ju Hyun Park; Sang Kyu Kwak; Sanghyun Ju

    2015-01-01

    Selective filtration of gas, water, and liquid or gaseous oil is essential to prevent possible environmental pollution and machine/facility malfunction in oil-based industries. Novel materials and structures able to selectively and efficiently filter liquid and vapor in various types of solutions are therefore in continuous demand. Here, we investigate selective gas-water-oil filtration using three-dimensional graphene structures. The proposed approach is based on the adjustable wettability o...

  20. Molecular dynamics approach to water structure of HII mesophase of monoolein

    Science.gov (United States)

    Kolev, Vesselin; Ivanova, Anela; Madjarova, Galia; Aserin, Abraham; Garti, Nissim

    2012-02-01

    The goal of the present work is to study theoretically the structure of water inside the water cylinder of the inverse hexagonal mesophase (HII) of glyceryl monooleate (monoolein, GMO), using the method of molecular dynamics. To simplify the computational model, a fixed structure of the GMO tube is maintained. The non-standard cylindrical geometry of the system required the development and application of a novel method for obtaining the starting distribution of water molecules. A predictor-corrector schema is employed for generation of the initial density of water. Molecular dynamics calculations are performed at constant volume and temperature (NVT ensemble) with 1D periodic boundary conditions applied. During the simulations the lipid structure is kept fixed, while the dynamics of water is unrestrained. Distribution of hydrogen bonds and density as well as radial distribution of water molecules across the water cylinder show the presence of water structure deep in the cylinder (about 6 Å below the GMO heads). The obtained results may help understanding the role of water structure in the processes of insertion of external molecules inside the GMO/water system. The present work has a semi-quantitative character and it should be considered as the initial stage of more comprehensive future theoretical studies.

  1. 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.

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

    Indian Academy of Sciences (India)

    This paper deals with development of a seasonal fraction-removal policy model for waste load allocation in streams addressing uncertainties due to randomness and fuzziness. A stochastic dynamic programming (SDP) model is developed to arrive at the steady-state seasonal fraction-removal policy. A fuzzy decision model ...

  3. 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 ...

  4. 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

  5. Dynamics of water and hydrated gelatin in partially crystallized mixtures

    Science.gov (United States)

    Sasaki, K.; Panagopoulou, A.; Miyara, M.; Fujita, K.; Yamamoto, W.; Pissis, P.; Kyritsis, A.; Kita, R.; Shinyashiki, N.; Yagihara, S.

    2013-02-01

    Gelatin-water mixtures with gelatin concentrations in a range of 10 - 40 wt% were investigated by broadband dielectric spectroscopy measurements in wide frequency (1 mHz - 50 GHz) and temperature (113 - 298 K) ranges. Three dielectric relaxation processes were observed. The temperature dependences of the three relaxation processes observed for the gelatin-water mixtures are similar to those observed for the BSA-water mixtures. The fastest relaxation process is originated from the uncrystallized water (UCW) in hydration shell and its relaxation time is the same to that of the UCW in various uncrystallized binary water mixtures. The intermediate relaxation process is originated from ice and its temperature dependence of the relaxation time and strength resemble pure ice relaxation process especially above 240 K. The slowest relaxation process is originated from hydrated gelatin. The strength of the slowest relaxation process is large, and it is similar to that of the relaxation process of hydrated BSA. The characteristic property of the gelatin-water mixture is the change of the temperature dependences of the relaxation times of the UCW and hydrated gelatin at around 260 K, above which the melting of ice occurs.

  6. Hydration water dynamics around a protein surface: a first passage time approach

    Science.gov (United States)

    Sharma, Shivangi; Biswas, Parbati

    2018-01-01

    A stochastic noise-driven dynamic model is proposed to study the diffusion of water molecules around a protein surface, under the effect of thermal fluctuations that arise due to the collision of water molecules with the surrounding environment. The underlying dynamics of such a system may be described in the framework of the generalized Langevin equation, where the thermal fluctuations are assumed to be algebraically correlated in time, which governs the non-Markovian behavior of the system. Results of the calculations of mean-square displacement and the velocity autocorrelation function reveal that the hydration water around the protein surface follows subdiffusive dynamics at long times. Analytical expressions for the first passage time distribution, survival probability, mean residence time and mean first passage time of water molecules are derived for different boundary conditions, to analyze hydration water dynamics under the effect of thermally correlated noise. The results depict a unimodal distribution of the first passage time unlike Brownian motion. The survival probability of hydration water follows a stretched exponential decay for both boundary conditions. The mean residence time of the hydration water molecule for different initial positions increases with increase in the complexity/heterogeneity of the surrounding environment for both boundary conditions. The mean first passage time of the water molecule to reach the absorbing/reflecting boundary follows an asymptotic power law with respect to the thickness of the hydration layer, and increases with increase in the complexity/heterogeneity of the environment.

  7. Hydration structure and water exchange dynamics of Fe(II) ion in ...

    African Journals Online (AJOL)

    Computer simulation studies of the hydration structure and water exchange dynamics in the first hydration shell for Fe(II) in water are presented. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and angular distributions. The average first-shell hydration structure is ...

  8. 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...

  9. 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

  10. 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, ...

  11. 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

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

    Indian Academy of Sciences (India)

    Prakash

    [Nandi T K, Bairagya H R, Mukhopadhyay B P, Sekar K, Sukul D and Bera A K 2009 Conserved water-mediated H-bonding dynamics of catalytic. Asn 175 in plant thiol protease; J. Biosci. 34 27–34]. Keywords. Conserved water in molecular recognition; MD simulation; plant cysteine protease. Abbreviations used: CHASA ...

  13. 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

  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. Experimental analysis of the dynamic behavior of a rotating disk submerged in water

    International Nuclear Information System (INIS)

    Presas, A; Valentín, D; Egusquiza, E; Valero, C; Seidel, U

    2014-01-01

    To study the dynamic behavior of turbine runners (natural frequencies and mode shapes) not only the added mass effect of still water has to be considered. Also the effect of rotation may not be neglected in the dynamic response. In the present study, the dynamic behavior of a rotating disk submerged in water is studied. For this purpose an experimental test rig has been developed. It consists of a rotating disk submerged in water that can be excited and its response can be measured from the rotating system by a slip ring system. For the excitation an impact device installed on the casing has been used. The response is measured with miniature accelerometers screwed on the disk. The influence of rotation on the dynamic response has been determined experimentally

  16. 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

  17. 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.

  18. 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...

  19. Environmental controls on the spatial variability of soil water dynamics in a small watershed

    Science.gov (United States)

    Hu, Wei; Chau, Henry Wai; Qiu, Weiwen; Si, Bingcheng

    2017-08-01

    Soil water content (SWC) in the root zone is controlled by a suite of environmental variables. Complication arises from the cross-correlation between these environmental variables. Therefore, there is still a poor understanding on the controls of root zone SWC dynamics due, in part, to a lack of an appropriate method to untangle the controls. The objective of this study was to reveal the dominant controls of root zone soil water dynamics in a small watershed using an appropriate method based on empirical orthogonal function (EOF). For this purpose, SWC of 0-0.8 m layer in a small watershed on the Chinese Loess Plateau was used. The space-variant temporal anomaly (Rtn) of SWC, which is responsible for the spatial variability of soil water dynamics, was decomposed using the EOF. Results indicated that 86% of the total variations of Rtn were explained by three significant spatial structures (EOFs). Sand content and grass yield dominated the EOF1 of Rtn and elevation and aspect dominated EOF2 and EOF3 of Rtn , respectively. Moreover, their effects on soil water dynamics were time-dependent. The EOF analysis showed that three independent groups of factors (i.e., soil and vegetation dominated earth surface condition, elevation related near surface air humidity, and aspect regulated energy input) may drive the variability in soil water dynamics. Traditional correlation analysis, however, indicated that SWC was greater at higher elevation and sun-facing slopes, which distorted the soil water dynamics controls. Although original SWC-based partial correlation basically supported our findings, the results highly depended on the controlling factors selected. This study implied that Rtn rather than original SWC should be preferred for understanding soil water dynamics controls.

  20. DYNAMIC ANALYSES OF WATER RELATIONS AND LEAF GROWTH IN CUCUMBER PLANTS UNDER MIDDAY WATER DEFICIT

    OpenAIRE

    Kitano, Masaharu; Eguchi, Hiromi

    1993-01-01

    Effects of transient and mild midday water deficit on whole-plant water relations and on leaf expansive growth in cucumber plants (Cucumis sativus L.) were analyzed by applying on-line evaluations of evaporative demand and whole-plant water balance. Around the fair midday, the larger impact of the evaporative demand was imposed on plant water balance, and the competitive relationship between the higher evaporative demand and transpiration induced the midday water deficit, in which 10% of the ...

  1. Molecular dynamics simulations of freezing of water and salt solutions

    Czech Academy of Sciences Publication Activity Database

    Vrbka, Luboš; Jungwirth, Pavel

    2007-01-01

    Roč. 134, č. 1 (2007), s. 64-70 ISSN 0167-7322 R&D Projects: GA MŠk LC512; GA ČR(CZ) GD203/05/H001 Institutional research plan: CEZ:AV0Z40550506 Keywords : ice freezing * salt ions * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.982, year: 2007

  2. Dynamically Optimal Phosphorus Management and Agricultural Water Protection

    OpenAIRE

    Iho, Antti; Laukkanen, Marita

    2009-01-01

    This paper puts forward a model of the role of phosphorus in crop production, soil phosphorus dynamics and phosphorus loading that integrates the salient economic and ecological features of agricultural phosphorus management. The model accounts for the links between phosphorus fertilization, crop yield, accumulation of soil phosphorus reserves, and phosphorus loading. It can be used to guide precision phosphorus management and erosion control as means to mitigate agricultural loading. Using a...

  3. Dual photo- and pH-responsive supramolecular nanocarriers based on water-soluble pillar[6]arene and different azobenzene derivatives for intracellular anticancer drug delivery.

    Science.gov (United States)

    Hu, Xiao-Yu; Jia, Keke; Cao, Yu; Li, Yan; Qin, Shan; Zhou, Fan; Lin, Chen; Zhang, Dongmei; Wang, Leyong

    2015-01-12

    Two novel types of supramolecular nanocarriers fabricated by the amphiphilic host-guest inclusion complex formed from water-soluble pillar[6]arene (WP6) and azobenzene derivatives G1 or G2 have been developed, in which G1 is structurally similar to G2 but has an extra phenoxy group in its hydrophobic region. Supramolecular micelles can be initially formed by WP6 with G1, which gradually transform into layered structures with liquid-crystalline properties, whereas stable supramolecular vesicles are obtained from WP6 and G2, which exhibit dual photo- and pH-responsiveness. Notably, the resulting WP6⊃G2 vesicles can efficiently encapsulate anticancer drug mitoxantrone (MTZ) to achieve MTZ-loaded vesicles, which maintain good stability in a simulated normal physiological environment, whereas in an acid environment similar to that of tumor cells or with external UV irradiation, the encapsulated drug is promptly released. More importantly, cytotoxicity assay indicates that such vesicles have good biocompatibility and the MTZ-loaded vesicles exhibit comparable anticancer activity to free MTZ, especially with additional UV stimulus, whereas its cytotoxicity for normal cells was remarkably reduced. Flow cytometric analysis further confirms that the cancer cell death caused by MTZ-loaded vesicles is associated with apoptosis. Therefore, the dual pH- and UV-responsive supramolecular vesicles are a potential platform for controlled release and targeted anticancer drug delivery. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. 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.

  5. 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...

  6. 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

  7. 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...

  8. 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.

  9. Dynamic response of ground supported rectangular water tanks to ...

    African Journals Online (AJOL)

    This study investigates an idealized ground supported reinforced concrete rectangular water tank under earthquake excitation. A linear three-dimensional finite element analysis and SAP2000 software have been used to predict tank response. The variable analysis parameters considered are the aspect ratio (tank height to ...

  10. 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.

  11. 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.

  12. 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

  13. Proton transfer reactions and dynamics in protonated water clusters.

    Science.gov (United States)

    Lao-Ngam, Charoensak; Asawakun, Prapasri; Wannarat, Sornthep; Sagarik, Kritsana

    2011-03-14

    Proton transfer reactions and dynamics were theoretically studied using the hydrogen-bond (H-bond) complexes formed from H(3)O(+) and nH(2)O, n = 1-4, as model systems. The investigations began with searching for characteristics of transferring protons in the gas phase and continuum aqueous solution using DFT method at the B3LYP/TZVP level, followed by Born-Oppenheimer molecular dynamics (BOMD) simulations at 350 K. B3LYP/TZVP calculations revealed the threshold asymmetric O-H stretching frequencies (ν(OH)*) for the proton transfers in the Zundel complex (H(5)O) in the gas phase and continuum aqueous solution at 1984 and 1881 cm(-1), respectively. BOMD simulations suggested lower threshold frequencies (ν(OH,MD)* = 1917 and 1736 cm(-1), respectively), with two characteristic ν(OH,MD) being the IR spectral signatures of the transferring protons. The low-frequency band could be associated with the "oscillatory shuttling motion" and the high-frequency band with the "structural diffusion motion". These can be regarded as the spectroscopic evidences of the formations of the shared-proton structure (O···H(+)···O) and the H(3)O(+)-H(2)O contact structure (O-H(+)···O), respectively. Since the quasi-dynamic equilibrium between the Zundel and Eigen complexes was suggested to be the rate-determining step, in order to achieve an "ideal" maximum efficiency of proton transfer, a concerted reaction pathway should be taken. The most effective interconversion between the two proton states, the shared-proton structure and the H(3)O(+)-H(2)O contact structure, can be reflected from comparable intensities of the oscillatory shuttling and structural diffusion bands. The present results iterated the previous conclusions that static proton transfer potentials cannot provide complete description of the structural diffusion process and it is essential to incorporate thermal energy fluctuations and dynamics in the model calculations.

  14. Climate and basin drivers of seasonal river water temperature dynamics

    Science.gov (United States)

    Laizé, Cédric L. R.; Bruna Meredith, Cristian; Dunbar, Michael J.; Hannah, David M.

    2017-06-01

    Stream water temperature is a key control of many river processes (e.g. ecology, biogeochemistry, hydraulics) and services (e.g. power plant cooling, recreational use). Consequently, the effect of climate change and variability on stream temperature is a major scientific and practical concern. This paper aims (1) to improve the understanding of large-scale spatial and temporal variability in climate-water temperature associations, and (2) to assess explicitly the influence of basin properties as modifiers of these relationships. A dataset was assembled including six distinct modelled climatic variables (air temperature, downward short-wave and long-wave radiation, wind speed, specific humidity, and precipitation) and observed stream temperatures for the period 1984-2007 at 35 sites located on 21 rivers within 16 basins (Great Britain geographical extent); the study focuses on broad spatio-temporal patterns, and hence was based on 3-month-averaged data (i.e. seasonal). A wide range of basin properties was derived. Five models were fitted (all seasons, winter, spring, summer, and autumn). Both site and national spatial scales were investigated at once by using multi-level modelling with linear multiple regressions. Model selection used multi-model inference, which provides more robust models, based on sets of good models, rather than a single best model. Broad climate-water temperature associations common to all sites were obtained from the analysis of the fixed coefficients, while site-specific responses, i.e. random coefficients, were assessed against basin properties with analysis of variance (ANOVA). All six climate predictors investigated play a role as a control of water temperature. Air temperature and short-wave radiation are important for all models/seasons, while the other predictors are important for some models/seasons only. The form and strength of the climate-stream temperature association vary depending on season and on water temperature. The

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. Parameter optimization method for the water quality dynamic model based on data-driven theory.

    Science.gov (United States)

    Liang, Shuxiu; Han, Songlin; Sun, Zhaochen

    2015-09-15

    Parameter optimization is important for developing a water quality dynamic model. In this study, we applied data-driven method to select and optimize parameters for a complex three-dimensional water quality model. First, a data-driven model was developed to train the response relationship between phytoplankton and environmental factors based on the measured data. Second, an eight-variable water quality dynamic model was established and coupled to a physical model. Parameter sensitivity analysis was investigated by changing parameter values individually in an assigned range. The above results served as guidelines for the control parameter selection and the simulated result verification. Finally, using the data-driven model to approximate the computational water quality model, we employed the Particle Swarm Optimization (PSO) algorithm to optimize the control parameters. The optimization routines and results were analyzed and discussed based on the establishment of the water quality model in Xiangshan Bay (XSB). Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. 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.

  1. 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

  2. Surface-water dynamics and land use influence landscape connectivity across a major dryland region.

    Science.gov (United States)

    Bishop-Taylor, Robbi; Tulbure, Mirela G; Broich, Mark

    2017-06-01

    Landscape connectivity is important for the long-term persistence of species inhabiting dryland freshwater ecosystems, with spatiotemporal surface-water dynamics (e.g., flooding) maintaining connectivity by both creating temporary habitats and providing transient opportunities for dispersal. Improving our understanding of how landscape connectivity varies with respect to surface-water dynamics and land use is an important step to maintaining biodiversity in dynamic dryland environments. Using a newly available validated Landsat TM and ETM+ surface-water time series, we modelled landscape connectivity between dynamic surface-water habitats within Australia's 1 million km 2 semiarid Murray Darling Basin across a 25-yr period (1987-2011). We identified key habitats that serve as well-connected "hubs," or "stepping-stones" that allow long-distance movements through surface-water habitat networks. We compared distributions of these habitats for short- and long-distance dispersal species during dry, average, and wet seasons, and across land-use types. The distribution of stepping-stones and hubs varied both spatially and temporally, with temporal changes driven by drought and flooding dynamics. Conservation areas and natural environments contained higher than expected proportions of both stepping-stones and hubs throughout the time series; however, highly modified agricultural landscapes increased in importance during wet seasons. Irrigated landscapes contained particularly high proportions of well-connected hubs for long-distance dispersers, but remained relatively disconnected for less vagile organisms. The habitats identified by our study may serve as ideal high-priority targets for land-use specific management aimed at maintaining or improving dispersal between surface-water habitats, potentially providing benefits to biodiversity beyond the immediate site scale. Our results also highlight the importance of accounting for the influence of spatial and temporal

  3. A DYNAMIC ANALYSIS OF WATER SAVINGS FROM ADVANCED IRRIGATION TECHNOLOGY

    OpenAIRE

    Hornbaker, Robert H.; Mapp, Harry P., Jr.

    1988-01-01

    A computerized grain sorghum plant growth model is combined with recursive programming to analyze the potential irrigation water savings from adopting irrigation scheduling and low pressure center pivot irrigation technology. Results indicate that irrigation pumping can be reduced with increased yields and net returns by adopting low energy precision application (LEPA) irrigation systems. Variations in input and output prices affect optimal irrigation quantities for low pressure irrigation sy...

  4. Water Tunnel Studies of Dynamic Wing Flap Effects

    Science.gov (United States)

    2016-06-01

    body airfoil was defined by a conventional body and the TEF as an immersed boundary, getting successful results using the hinge moment of the... measurement experiment in a water tunnel at a low Reynolds number (Re = 5402 to Re7054). In this case, this study addressed micro air vehicle...the computational mesh immersed boundary. Source: [9]. ........11 Figure 3. Flow pattern at the trailing edge with a Gurney flap. Source: [7

  5. 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)

  6. Two structural relaxations in protein hydration water and their dynamic crossovers

    Science.gov (United States)

    Camisasca, G.; De Marzio, M.; Corradini, D.; Gallo, P.

    2016-07-01

    We study the translational single particle dynamics of hydration water of lysozyme upon cooling by means of molecular dynamics simulations. We find that water close to the protein exhibits two distinct relaxations. By characterizing their behavior upon cooling, we are able to assign the first relaxation to the structural α-relaxation also present in bulk water and in other glass-forming liquids. The second, slower, relaxation can be ascribed to a dynamic coupling of hydration water motions to the fluctuations of the protein structure. Both relaxation times exhibit crossovers in the behavior upon cooling. For the α-process, we find upon cooling a crossover from a fragile behavior to a strong behavior at a temperature which is about five degrees higher than that of bulk water. The long-relaxation time appears strictly connected to the protein motion as it shows upon cooling a temperature crossover from a strong behavior with a lower activation energy to a strong behavior with a higher activation energy. The crossover temperature coincides with the temperature of the protein dynamical transition. These findings can help experimentalists to disentangle the different information coming from total correlators and to better characterize hydration water relaxations in different biomolecules.

  7. Water Usage for In-Situ Oil Shale Retorting – A Systems Dynamics Model

    Energy Technology Data Exchange (ETDEWEB)

    Earl D. Mattson; Larry Hull; Kara Cafferty

    2012-12-01

    A system dynamic model was construction to evaluate the water balance for in-situ oil shale conversion. The model is based on a systems dynamics approach and uses the Powersim Studio 9™ software package. Three phases of an insitu retort were consider; a construction phase primarily accounts for water needed for drilling and water produced during dewatering, an operation phase includes the production of water from the retorting process, and a remediation phase water to remove heat and solutes from the subsurface as well as return the ground surface to its natural state. Throughout these three phases, the water is consumed and produced. Consumption is account for through the drill process, dust control, returning the ground water to its initial level and make up water losses during the remedial flushing of the retort zone. Production of water is through the dewatering of the retort zone, and during chemical pyrolysis reaction of the kerogen conversion. The major water consumption was during the remediation of the insitu retorting zone.

  8. Dynamic properties of water in swollen hypercrosslinked polystyrenes, according to NMR relaxation and diffusion data

    Science.gov (United States)

    Babushkina, T. A.; Novikov, V. V.; Koretskaya, V. S.; Klimova, T. P.; Tsyurupa, M. P.; Blinnikova, Z. K.; Davankov, V. A.

    2015-08-01

    Dynamic properties of the water filling of the internal space of hypercrosslinked polystyrene networks are studied via NMR cryoporometry, spin relaxation, and diffusometry. It is found that in the temperature range of 210-240 K, where frozen water melts in the thin pores of the polymer and seems to become a viscous liquid, the main type of molecular motion is rotational and the main relaxation mechanism ( T 1) is spin-rotational interaction between protons. Above 240 K, dipole-dipole coupling is shown to become the main relaxation mechanism T 1. In the temperature range of 210-295 K, the hypercrosslinked polystyrene matrix displays a set of water spin-spin relaxation rates that suggest the structure has cavities (pores) with different sizes and different conditions for the molecular motion of water. We conclude that the shorter (tens of ms) relaxation times T 1 and T 2 of water in the polymer at the temperature above 265 K compared to free water (2-3 s) indicate features of the dynamic characteristics of water in hydrophobic pores (or thin films on the surfaces of granules) that differ from those of free water. The tortuosity coefficients of the water's path of molecular motion are found to change in a symbate manner with a change in the water content in the hypercrosslinked network.

  9. Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers

    Science.gov (United States)

    Osti, Naresh C.; Naguib, Michael; Ganeshan, Karthik; Shin, Yun K.; Ostadhossein, Alireza; van Duin, Adri C. T.; Cheng, Yongqiang; Daemen, Luke L.; Gogotsi, Yury; Mamontov, Eugene; Kolesnikov, Alexander I.

    2017-11-01

    Two-dimensional (2D) carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, and water desalination. The effects of intercalated metal ions on the vibrational states of water confined in Ti3C2Tx MXenes have been explored using inelastic neutron scattering (INS) and molecular-dynamics simulations to better understand the mechanisms that control MXenes' behavior in aqueous electrolytes, water purification, and other important applications. We observe an INS signal from water in all samples, pristine and with lithium, sodium, or potassium ions intercalated between the 2D Ti3C2Tx layers. However, only a small amount of water is found to reside in Ti3C2Tx intercalated with metal ions. Water in pristine Ti3C2Tx is more disordered, with bulklike characteristics, in contrast to intercalated Ti3C2Tx , where water is more ordered, irrespective of the metal ions used for intercalation. The ordering of the confined water increases with the ion size. This finding is further confirmed from molecular-dynamics simulation, which showed an increase in interference of water molecules with increasing ion size resulting in a concomitant decrease in water mobility, therefore providing guidance to tailor MXene properties for energy and environmental applications.

  10. Dynamics of hydration water in deuterated purple membranes explored by neutron scattering.

    Science.gov (United States)

    Wood, K; Plazanet, M; Gabel, F; Kessler, B; Oesterhelt, D; Zaccai, G; Weik, M

    2008-06-01

    The function and dynamics of proteins depend on their direct environment, and much evidence has pointed to a strong coupling between water and protein motions. Recently however, neutron scattering measurements on deuterated and natural-abundance purple membrane (PM), hydrated in H2O and D2O, respectively, revealed that membrane and water motions on the ns-ps time scale are not directly coupled below 260 K (Wood et al. in Proc Natl Acad Sci USA 104:18049-18054, 2007). In the initial study, samples with a high level of hydration were measured. Here, we have measured the dynamics of PM and water separately, at a low-hydration level corresponding to the first layer of hydration water only. As in the case of the higher hydration samples previously studied, the dynamics of PM and water display different temperature dependencies, with a transition in the hydration water at 200 K not triggering a transition in the membrane at the same temperature. Furthermore, neutron diffraction experiments were carried out to monitor the lamellar spacing of a flash-cooled deuterated PM stack hydrated in H2O as a function of temperature. At 200 K, a sudden decrease in lamellar spacing indicated the onset of long-range translational water diffusion in the second hydration layer as has already been observed on flash-cooled natural-abundance PM stacks hydrated in D2O (Weik et al. in J Mol Biol 275:632-634, 2005), excluding thus a notable isotope effect. Our results reinforce the notion that membrane-protein dynamics may be less strongly coupled to hydration water motions than the dynamics of soluble proteins.

  11. 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.

  12. Dynamics of protein and its hydration water: neutron scattering studies on fully deuterated GFP.

    Science.gov (United States)

    Nickels, Jonathan D; O'Neill, Hugh; Hong, Liang; Tyagi, Madhusudan; Ehlers, Georg; Weiss, Kevin L; Zhang, Qiu; Yi, Zheng; Mamontov, Eugene; Smith, Jeremy C; Sokolov, Alexei P

    2012-10-03

    We present a detailed analysis of the picosecond-to-nanosecond motions of green fluorescent protein (GFP) and its hydration water using neutron scattering spectroscopy and hydrogen/deuterium contrast. The analysis reveals that hydration water suppresses protein motions at lower temperatures (high temperatures. Experimental data demonstrate that the hydration water is harmonic at temperatures high temperatures: on the picosecond-to-nanosecond timescale, the hydration water exhibits diffusive dynamics, while the protein motions are localized to temperatures appears to be stronger in GFP than in other globular proteins. We ascribe this observation to the barrellike structure of GFP. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  13. Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics.

    Science.gov (United States)

    Stirnemann, Guillaume; Laage, Damien

    2012-07-21

    We combine molecular dynamics simulations and analytic modeling to determine the origin of the non-Arrhenius temperature dependence of liquid water's reorientation and hydrogen-bond dynamics between 235 K and 350 K. We present a quantitative model connecting hydrogen-bond exchange dynamics to local structural fluctuations, measured by the asphericity of Voronoi cells associated with each water molecule. For a fixed local structure the regular Arrhenius behavior is recovered, and the global anomalous temperature dependence is demonstrated to essentially result from a continuous shift in the unimodal structure distribution upon cooling. The non-Arrhenius behavior can thus be explained without invoking an equilibrium between distinct structures. In addition, the large width of the homogeneous structural distribution is shown to cause a growing dynamical heterogeneity and a non-exponential relaxation at low temperature.

  14. Dynamic Oil-Water and Air-Water Capillary Pressure-Saturation Curves: Experiments and Lattice-Boltzmann Simulations

    Science.gov (United States)

    Porter, M. L.; Schaap, M. G.; Wildenschild, D.

    2006-12-01

    Capillary pressure plays a significant role in multiphase flow and transport in porous media. Although capillary forces occur at the pore-scale, many mathematical models require a macro-scale relationship between capillary pressure and other properties of the system. The capillary pressure-saturation curve is the most widely used relationship to characterize hydraulic properties of multiphase flow in porous media. These curves are most commonly obtained from quasi-static drainage and imbibition experiments. It is then often assumed that the quasi-static curves can be applied to modeling transient flow conditions. In these models, the time it takes to reach a quasi-static state is completely ignored, which can be on the order of hours to months. Experimental evidence suggests that capillary pressure-saturation curves are not unique and that they exhibit dynamic effects depending on the flow conditions in the the system prior to and during the time of measurement. The extent to which dynamic flow conditions effect the measured capillary pressure is currently debated and the exact cause of the observed dynamic effects is not fully understood. In this study various drainage and imbibition experiments were conducted to further investigate the role dynamic effects play in the capillary pressure-saturation curve. Oil-water and air-water experiments were conducted on the same porous medium to compare the dynamic effects resulting from density and viscosity differences. Lattice-Boltzmann simulations of the dynamic effects were carried out to provide a comparison to the experimental results. The simulation results were then analyzed in an effort to identify the pore-scale mechanisms responsible for the dynamic effects observed in the macro-scale experiments.

  15. 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.

  16. 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

  17. Pressure dependence of viscosity in supercooled water and a unified approach for thermodynamic and dynamic anomalies of water.

    Science.gov (United States)

    Singh, Lokendra P; Issenmann, Bruno; Caupin, Frédéric

    2017-04-25

    The anomalous decrease of the viscosity of water with applied pressure has been known for over a century. It occurs concurrently with major structural changes: The second coordination shell around a molecule collapses onto the first shell. Viscosity is thus a macroscopic witness of the progressive breaking of the tetrahedral hydrogen bond network that makes water so peculiar. At low temperature, water at ambient pressure becomes more tetrahedral and the effect of pressure becomes stronger. However, surprisingly, no data are available for the viscosity of supercooled water under pressure, in which dramatic anomalies are expected based on interpolation between ambient pressure data for supercooled water and high pressure data for stable water. Here we report measurements with a time-of-flight viscometer down to [Formula: see text] and up to [Formula: see text], revealing a reduction of viscosity by pressure by as much as 42%. Inspired by a previous attempt [Tanaka H (2000) J Chem Phys 112:799-809], we show that a remarkably simple extension of a two-state model [Holten V, Sengers JV, Anisimov MA (2014) J Phys Chem Ref Data 43:043101], initially developed to reproduce thermodynamic properties, is able to accurately describe dynamic properties (viscosity, self-diffusion coefficient, and rotational correlation time) as well. Our results support the idea that water is a mixture of a high density, "fragile" liquid, and a low density, "strong" liquid, the varying proportion of which explains the anomalies and fragile-to-strong crossover in water.

  18. Pressure dependence of viscosity in supercooled water and a unified approach for thermodynamic and dynamic anomalies of water

    Science.gov (United States)

    Singh, Lokendra P.; Issenmann, Bruno; Caupin, Frédéric

    2017-01-01

    The anomalous decrease of the viscosity of water with applied pressure has been known for over a century. It occurs concurrently with major structural changes: The second coordination shell around a molecule collapses onto the first shell. Viscosity is thus a macroscopic witness of the progressive breaking of the tetrahedral hydrogen bond network that makes water so peculiar. At low temperature, water at ambient pressure becomes more tetrahedral and the effect of pressure becomes stronger. However, surprisingly, no data are available for the viscosity of supercooled water under pressure, in which dramatic anomalies are expected based on interpolation between ambient pressure data for supercooled water and high pressure data for stable water. Here we report measurements with a time-of-flight viscometer down to 244K and up to 300MPa, revealing a reduction of viscosity by pressure by as much as 42%. Inspired by a previous attempt [Tanaka H (2000) J Chem Phys 112:799–809], we show that a remarkably simple extension of a two-state model [Holten V, Sengers JV, Anisimov MA (2014) J Phys Chem Ref Data 43:043101], initially developed to reproduce thermodynamic properties, is able to accurately describe dynamic properties (viscosity, self-diffusion coefficient, and rotational correlation time) as well. Our results support the idea that water is a mixture of a high density, “fragile” liquid, and a low density, “strong” liquid, the varying proportion of which explains the anomalies and fragile-to-strong crossover in water. PMID:28404733

  19. Coverage-dependent amplifiers of vegetation change on global water cycle dynamics

    Science.gov (United States)

    Feng, Huihui; Zou, Bin; Luo, Juhua

    2017-07-01

    The terrestrial water cycle describes the circulation of water worldwide from one store to another via repeated evapotranspiration (E) from land and precipitation (P) back to the surface. The cycle presents significant spatial variability, which is strongly affected by natural climate and anthropogenic influences. As one of the major anthropogenic influences, vegetation change unavoidably alters surface property and subsequent the terrestrial water cycle, while its contribution is yet difficult to isolate from the mixed influences. Here, we use satellite and in-situ datasets to identify the terrestrial water cycle dynamics in spatial detail and to evaluate the impact of vegetation change. Methodologically, the water cycle is identified by the indicator of difference between evapotranspiration and precipitation (E-P). Then the scalar form of the indicator's trend (ΔE + ΔP) is used for evaluating the dynamics of water cycle, with the positive value means acceleration and negative means deceleration. Then, the contributions of climate and vegetation change are isolated by the trajectory-based method. Our results indicate that 4 accelerating and 4 decelerating water cycles can be identified, affecting 42.11% of global land. The major water cycle type is characterized by non-changing precipitation and increasing evapotranspiration (PNO-EIN), which covers 20.88% of globally land. Vegetation change amplifies both accelerating and decelerating water cycles. It tends to intensify the trend of the decelerating water cycles, while climate change weakens the trend. In the accelerating water cycles, both vegetation and climate change present positive effect to intensify the trend. The effect of plant cover change varies with the coverage. In particular, vegetation change intensifies the water cycle in moderately vegetated regions (0.1 0.85), the water cycle is accelerated because of the significant increase of precipitation. We conclude that vegetation change acts as an

  20. Effects of slit width on water permeation through graphene membrane by molecular dynamics simulations

    OpenAIRE

    Yamada, Taro; Matsuzaki, Ryosuke

    2018-01-01

    Graphene membranes can be used for nanoscale filtration to remove atoms and are expected to be used for separation. To realize high-permeability and high-filtration performance, we must understand the flow configuration in the nanochannels. In this study, we investigated the applicability of continuum-dynamics laws to water flow through a graphene slit. We calculated the permeability of the flow through a slit using classical molecular dynamics (MD) and compared the MD simulation results for ...

  1. Dynamic Attribution of Global Water Demand to Surface Water and Groundwater Resources: Effects of Abstractions and Return Flows on River Discharges

    NARCIS (Netherlands)

    de Graaf, I. E. M.|info:eu-repo/dai/nl/338038612; van Beek, L. P. H.|info:eu-repo/dai/nl/14749799X; Wada, Y.|info:eu-repo/dai/nl/341387819; Bierkens, M. F. P.|info:eu-repo/dai/nl/125022794

    2014-01-01

    As human water demand is increasing worldwide, pressure on available water resources grows and their sustainable exploitation is at risk. To mimic changes in exploitation intensity and the connecting feedbacks between surface water and groundwater systems, a dynamic attribution of demand to water

  2. 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.

  3. Experimental Study on the Dynamic Performance of Water-Lubricated Rubber Bearings with Local Contact

    Directory of Open Access Journals (Sweden)

    Wu Ouyang

    2018-01-01

    Full Text Available Accurate dynamic characteristic coefficients of water-lubricated rubber bearings are necessary to research vibration of ship propulsion system. Due to mixed lubrication state of water-lubricated rubber bearings, normal test rig and identification method are not applicable. This paper establishes a test rig to simulate shaft misalignment and proposes an identification method for water-lubricated rubber bearings, which utilizes rotor unbalanced motion to produce self-excited force rather than artificial excitation. Dynamic performance tests under different conditions are operated. The results show that when rotational speed is less than 700 r/min, even if specific pressure is 0.05 MPa, it is difficult to form complete water film for the rubber bearing which was investigated, and contact friction and collision of the shaft and bearing are frequent. In the mixed lubrication, water film, rubber, and contact jointly determine dynamic characteristics of water-lubricated rubber bearings. The contact condition has a significant effect on the bearing stiffness, and water film friction damping has a significant effect on bearing damping. As for the particular investigated bearing, when rotational speed is in the range of 400~700 r/min and specific pressure is in the range of 0.03~0.07 MPa, bearing stiffness is in the range of 5.6~10.06 N/μm and bearing damping is in the range of 1.25~2.02 Ns/μm.

  4. The intracellular pharmacokinetics of terminally capped peptides.

    NARCIS (Netherlands)

    Ruttekolk, I.R.R.; Witsenburg, J.J.; Glauner, H.B.; Bovee-Geurts, P.H.M.; Ferro, E.S.; Verdurmen, W.P.R.; Brock, R.E.

    2012-01-01

    With significant progress in delivery technologies, peptides and peptidomimetics are receiving increasing attention as potential therapeutics also for intracellular applications. However, analyses of the intracellular behavior of peptides are a challenge; therefore, knowledge on the intracellular

  5. Optimizing basin-scale coupled water quantity and water quality man-agement with stochastic dynamic programming

    Science.gov (United States)

    Davidsen, Claus; Liu, Suxia; Mo, Xingguo; Engelund Holm, Peter; Trapp, Stefan; Rosbjerg, Dan; Bauer-Gottwein, Peter

    2015-04-01

    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 concentrations. Inelastic water demands, fixed water allocation curtailment costs and fixed wastewater treatment costs (before and after use) are estimated for the water users (agriculture, industry and domestic). If the BOD concentration exceeds a given user pollution thresh-old, the user will need to pay for pre-treatment of the water before use. Similarly, treatment of the return flow can reduce the BOD load to the river. A traditional SDP approach is used to solve one-step-ahead sub-problems for all combinations of discrete reservoir storage, Markov Chain inflow clas-ses and monthly time steps. Pollution concentration nodes are introduced for each user group and untreated return flow from the users contribute to increased BOD concentrations in the river. The pollutant concentrations in each node depend on multiple decision variables (allocation and wastewater treatment) rendering the objective function non-linear. Therefore, the pollution concen-tration decisions are outsourced to a genetic algorithm, which calls a linear program to determine the remainder of the decision

  6. 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

  7. Dynamic modeling of stratification for chilled water storage tank

    Energy Technology Data Exchange (ETDEWEB)

    Osman, Kahar; Al Khaireed, Syed Muhammad Nasrul; Ariffin, Mohd Kamal; Senawi, Mohd Yusoff [Universiti Teknologi Malaysia, 81310 Skudai, Johor (Malaysia)

    2008-11-15

    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. (author)

  8. 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.

  9. 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.

  10. 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

  11. Static and dynamic superheated water extraction of essential oil components from Thymus vulgaris L.

    Science.gov (United States)

    Dawidowicz, Andrzej L; Rado, Ewelina; Wianowska, Dorota

    2009-09-01

    Superheated water extraction (SWE) performed in both static and dynamic condition (S-SWE and D-SWE, respectively) was applied for the extraction of essential oil from Thymus vulgaris L. The influence of extraction pressure, temperature, time, and flow rate on the total yield of essential oil and the influence of extraction temperature on the extraction of some chosen components are discussed in the paper. The SWE extracts are related to PLE extracts with n-hexane and essential oil obtained by steam distillation. The superheated water extraction in dynamic condition seems to be a feasible option for the extraction of essential oil components from T. vulgaris L.

  12. Functional genomics of intracellular bacteria.

    Science.gov (United States)

    de Barsy, Marie; Greub, Gilbert

    2013-07-01

    During the genomic era, a large amount of whole-genome sequences accumulated, which identified many hypothetical proteins of unknown function. Rapidly, functional genomics, which is the research domain that assign a function to a given gene product, has thus been developed. Functional genomics of intracellular pathogenic bacteria exhibit specific peculiarities due to the fastidious growth of most of these intracellular micro-organisms, due to the close interaction with the host cell, due to the risk of contamination of experiments with host cell proteins and, for some strict intracellular bacteria such as Chlamydia, due to the absence of simple genetic system to manipulate the bacterial genome. To identify virulence factors of intracellular pathogenic bacteria, functional genomics often rely on bioinformatic analyses compared with model organisms such as Escherichia coli and Bacillus subtilis. The use of heterologous expression is another common approach. Given the intracellular lifestyle and the many effectors that are used by the intracellular bacteria to corrupt host cell functions, functional genomics is also often targeting the identification of new effectors such as those of the T4SS of Brucella and Legionella.

  13. Can xenon in water inhibit ice growth? Molecular dynamics of phase transitions in water-Xe system.

    Science.gov (United States)

    Artyukhov, Vasilii I; Pulver, Alexander Yu; Peregudov, Alex; Artyuhov, Igor

    2014-07-21

    Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We follow the structure and dynamics of xenon water solution as a function of temperature. Homogeneous nucleation of clathrate hydrate phase is observed and characterized. As the temperature is further reduced we observe hints of dissociation of clathrate due to stronger hydrophobic hydration, pointing towards a possible instability of clathrate at cryogenic temperatures and conversion to an amorphous phase comprised of "xenon + hydration shell" Xe·(H2O)21.5 clusters. Simulations of ice-xenon solution interface in equilibrium and during ice growth reveal the effects of xenon on the ice-liquid interface, where adsorbed xenon causes roughening of ice surface but does not preferentially form clathrate. These results provide evidence against the ice-blocker mechanism of xenon cryoprotection.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. [Simulation and prediction of water environmental carrying capacity in Liaoning Province based on system dynamics model].

    Science.gov (United States)

    Wang, Jian; Li, Xue-liang; Li, Fa-yun; Bao, Hong-xu

    2009-09-01

    By the methods of system dynamics, a water environmental carrying capacity (WECC) model was constructed, and the dynamic trend of the WECC in Liaoning Province was simulated by using this model, in combining with analytical hierarchy process (AHP) and the vector norm method. It was predicted that under the conditions of maintaining present development schemes, the WECC in this province in 2000-2050 would be decreased year after year. Only increasing water resources supply while not implementing scientific and rational management of water environment could not improve the regional WECC, and the integration of searching for new and saving present water resources with controlling wastewater pollution and reducing sewage discharge would be the only effective way to improve the WECC and the coordinated development of economy, society, and environment in Liaoning.

  19. Supply-demand 3D dynamic model in water resources evaluation: taking Lebanon as an example

    Science.gov (United States)

    Fang, Hong; Hou, Zhimin

    2017-05-01

    In this paper, supply-demand 3D dynamic model is adopted to create a measurement of a region’s capacity to provide available water to meet the needs of its population. First of all, we draw a diagram between supply and demand. Then taking the main dynamic factors into account, we establish an index to evaluate the balance of supply and demand. The three dimension vector reflects the scarcity of industrial, agricultural and residential water. Lebanon is chosen as the object of case study, and we do quantitative analysis of its current situation. After data collecting and processing, we calculate the 3D vector in 2012, which reveals that agriculture is susceptible to water scarcity. Water resources of Lebanon are “physical rich” but “economic scarcity” according to the correlation chart and other statistical analysis.

  20. 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.

  1. Microbial Community Structures and Dynamics in the O3/BAC Drinking Water Treatment Process

    Science.gov (United States)

    Tian, Jian; Lu, Jun; Zhang, Yu; Li, Jian-Cheng; Sun, Li-Chen; Hu, Zhang-Li

    2014-01-01

    Effectiveness of drinking water treatment, in particular pathogen control during the water treatment process, is always a major public health concern. In this investigation, the application of PCR-DGGE technology to the analysis of microbial community structures and dynamics in the drinking water treatment process revealed several dominant microbial populations including: α-Proteobacteria, β-Proteobacteria, γ-Proteobacteria, Bacteroidetes, Actinobacteria Firmicutes and Cyanobacteria. α-Proteobacteria and β-Proteobacteria were the dominant bacteria during the whole process. Bacteroidetes and Firmicutes were the dominant bacteria before and after treatment, respectively. Firmicutes showed season-dependent changes in population dynamics. Importantly, γ-Proteobacteria, which is a class of medically important bacteria, was well controlled by the O3/biological activated carbon (BAC) treatment, resulting in improved effluent water bio-safety. PMID:24937529

  2. 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.

  3. 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

    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...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water....

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. Water and salt dynamics and the hydraulic conductivity feedback: irreversible soil degradation and reclamation opportunities

    Science.gov (United States)

    Mau, Yair; Porporato, Amilcare

    2017-04-01

    We present a model for the dynamics of soil water, salt concentration and exchangeable sodium fraction in the root zone, driven by irrigation water of various qualities and stochastic rainfall. The main nonlinear feedback is the decrease in hydraulic conductivity for low salinity and/or high sodicity levels. The three variables have quite disparate characteristic time scales: soil water can vary two or three orders of magnitude faster than the exchangeable sodium fraction. In certain limiting cases in which the input of water is constant, the system can be simplified by eliminating the equation for soil water, allowing a full description of the dynamics in the two-dimensional salinity-sodicity phase space. We estimate soil structure degradation time scales for high sodium-adsorption-ratio irrigation water, and delineate the regions in the salinity-sodicity phase space where sodium-induced degradation is effectively irreversible. This apparent irreversibility is the result of relatively long evolution time scales with respect to human activity. When we take into account stochastic rainfall—and the accompanying wetting and drying cycles—the system produces a myriad of statistical steady states. This means that equal environmental conditions can produce different outcomes, accessible to each other only by large interventions, such as temporary changes in the quality of irrigation water or one-time amendment use. Our characterization of the dynamics of water and salt in the root zone, and how it depends on environmental parameters, offers us opportunities to control and reclaim degraded states making optimal resource use. We show an example of sodic soil reclamation through calcium-based fertigation, with minimal time (and applied water) expenditure.

  12. Spatial and temporal dynamic of surface water and vegetation dynamic using remotely sensed data in the Murray -Darling Basin, Australia

    Science.gov (United States)

    Tulbure, M. G.; Kingsford, R.; Broich, M.

    2012-12-01

    Australia is the driest inhabited continent and river systems have highly variable flows in space and time. The Murray-Darling Basin (MDB), a catchment covering 14% of the continent contains the nation's largest rivers and important groundwater systems. The basin has highly variable rainfall patterns in space and time and the vast majority of rainfall is lost to evapotranspiration with only 4% becoming runoff. The basin is home to several wetlands of high hydrological and ecological value with a number of them being recognised as wetlands of international importance. The basin produces more than a third of Australia's food supply, making it the most important agricultural area in the country. However, variation in surface and ground water availability exacerbated by a long period of drought, combined with high water demands for irrigation and in several major cities, and the need for water to maintain ecosystem health in the floodplains have led to the need of managing water resources in an integrated fashion. Several dams have been constructed in the basin, which store water during wet periods which is released during dry periods as environmental flows. Assessment of water resources and understanding of the effectiveness of environmental flows requires knowledge of 1) long term trends in occurrence and extent of surface water, 2) what is the vegetation response to flooding and 3) whether water reached target vegetation communities. However, such information does not exist at the basin level. Satellite remote sensing is the only viable way for synoptically mapping and monitoring the extent and dynamic of flooding and vegetation response to flooding. Moreover, recent La Nina -induced, extreme flooding broke a decade long of drought and made 2010 the wettest calendar year on record in the MDB and across vast areas of Australia. This represents a unique opportunity to develop predictive models relating flow regime to vegetation response and identify trends over long

  13. 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.

  14. Ecohydrological feedbacks between soil salinity and vegetation dynamics as mediated by interactions with the water table

    Science.gov (United States)

    Runyan, C.; D'Odorico, P.

    2010-12-01

    In areas with relatively shallow water tables, changes in vegetation cover may affect local hydrologic conditions and favor the accumulation of salt within different parts of the soil profile. Because most plants are sensitive to saline soil water, a salt-vegetation feedback may exist, whereby vegetation cover maintains deeper water tables and slower rates of salt accumulation. As a result of this feedback, both a state with vegetation cover, deep water table, and low salinity, and a state with sparse or no vegetation, shallow water table and high salinity can be stable. Such dynamics may be present in the Murray Darling Basin, Australia, where widespread conversion from sclerophyll woodlands and forests to agricultural use has resulted in a decrease in the water table depth that has mobilized salts accumulated in the vadose zone and strongly increased the rate at which salts are transported within the system. To investigate these dynamics, we present a model to relate vegetation-soil salinity feedbacks - mediated by hydrologic conditions - to the emergence of multiple stable states in the underlying dynamics and apply this model to the Murray Darling Basin. Results for this case study show the presence of a strong feedback resulting in bistable dynamics for a wide range of environmental conditions (i.e., a range of precipitation regimes, soil textures, and salinities of irrigation and groundwater). This bistability increases the susceptibility of these systems to abrupt, highly irreversible shifts to stable bare soil, saline conditions and has important economic implications for dryland agricultural regimes worldwide as the presence of a shallow, saline water table is known to require costly remediation measures.

  15. Dynamics of Surface Reorganization of Poly(methyl methacrylate) in Contact with Water

    Science.gov (United States)

    Horinouchi, Ayanobu; Atarashi, Hironori; Fujii, Yoshihisa; Tanaka, Keiji

    2013-03-01

    New tools for tailor-made diagnostics, such as DNA arrays and tips for micro-total-analysis systems, are generally made from polymers. In these applications, the polymer surface is in contact with a water phase. However, despite the importance of detailed knowledge of the fundamental interactions of polymer interfaces with liquids, such studies are very limited. As an initial benchmark for designing and constructing specialized biomedical surfaces containing polymer, aggregation states and dynamics of chains at the water interface should be systematically examined. We here apply time-resolved contact angle measurement to study the dynamics of the surface reorganization of poly(methyl methacrylate) (PMMA) in contact with water. By doing the measurements at various temperatures, it is possible to discuss the surface dynamics of PMMA based on the apparent activation energy. Also, sum-frequency generation spectroscopy revealed that the surface reorganization involves the conformational changes in the main chain part as well as the side chains. Hence, the dynamics observed here may reflect the segmental motion at the outermost region of the PMMA film, in which water plays as a plasticizer.

  16. 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 on all the PDB and solvated structures clearly revealed the involvement of the H-bonding association of the two water molecules in fixing the orientation of the asparagine residue of the catalytic triad. From this study, it is suggested that ...

  17. 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...

  18. Modeling water, carbon, and nitrogen dynamics for two drained pine plantations under intensive management practices

    Science.gov (United States)

    Shiying Tian; Mohamed A. Youssef; R. Wayne Skaggs; Devendra Amatya; George M. Chescheir

    2012-01-01

    This paper reports results of a study to test the reliability of the DRAINMOD-FOREST model for predicting water, soil carbon (C) and nitrogen (N) dynamics in intensively managed forests. The study site, two adjacent loblolly pine (Pinus taeda L.) plantations (referred as D2 and D3), are located in the coastal plain of North Carolina, USA. Controlled drainage (with weir...

  19. Effects of dynamic operating conditions on nitrification in biological rapid sand filters for drinking water treatment

    DEFF Research Database (Denmark)

    Lee, Carson Odell; Boe-Hansen, Rasmus; Musovic, Sanin

    2014-01-01

    Biological rapid sand filters are often used to remove ammonium from groundwater for drinking water supply. They often operate under dynamic substrate and hydraulic loading conditions, which can lead to increased levels of ammonium and nitrite in the effluent. To determine the maximum nitrification...

  20. Real-time dynamic hydraulic model for water distribution networks: steady state modelling

    CSIR Research Space (South Africa)

    Osman, Mohammad S

    2016-09-01

    Full Text Available steady state hydraulic model that will be used within a real-time dynamic hydraulic model (DHM). The Council for Scientific and Industrial Research (CSIR) water distribution network (WDN) is used as a pilot study for this purpose. A hydraulic analysis...

  1. Real-time dynamic hydraulic model for potable water loss reduction

    CSIR Research Space (South Africa)

    Abu-Mahfouz, Adnan M

    2016-08-01

    Full Text Available -overlay required for the WDN can itself be a cause of technical problems that also need to be solved before water utilities will implement these techniques. This paper propose a real-time dynamic hydraulic model (DHM) based control system connected to near realtime...

  2. MOLECULAR-DYNAMICS SIMULATIONS OF CARBOHYDRATE-BASED SURFACTANTS IN SURFACTANT WATER OIL SYSTEMS

    NARCIS (Netherlands)

    VANBUUREN, AR; BERENDSEN, HJC

    Molecular dynamics simulations of two monolayers of carbohydrate-based surfactants (decyl alpha-glucoside and decyl beta-glucoside) at the interface between liquid decane and liquid water have been performed with the purpose to study the properties of these monolayers on a molecular and atomic

  3. A screening model for assessing water quality in small, dynamic estuaries

    CSIR Research Space (South Africa)

    Taljaard, Susan

    2017-09-01

    Full Text Available -morphological functioning of small, dynamic, bar-blocked estuaries. The proportional volume contribution of land-based flows (river inflows, diffuse inflows from the peri-catchment, point source discharges) is determined, a water quality class is allocated to each...

  4. 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 a...

  5. 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

  6. 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

  7. Ab initio molecular dynamics study of the reaction of water with formaldehyde in sulfuric acid solution.

    NARCIS (Netherlands)

    Sprik, M.; Meijer, E.M.

    1998-01-01

    Ab initio molecular dynamics methods have been used to study the reaction mechanism of acidcatalyzed addition of water to formaldehyde in a model system of an aqueous solution of sulfuric acid. Using the method of constraints we find that an H

  8. 1H nuclear magnetic resonance study of hydrated water dynamics in perfluorosulfonic acid ionomer Nafion

    International Nuclear Information System (INIS)

    Han, Jun Hee; Lee, Kyu Won; Jeon, G. W.; Lee, Cheol Eui; Park, W. K.; Choi, E. H.

    2015-01-01

    We have studied the dynamics of hydrated water molecules in the proton exchange membrane of Nafion by means of high-resolution 1 H nuclear magnetic resonance (NMR) measurements. “Bound” and “free” states of hydrated water clusters as well as the exchange protons were identified from the NMR chemical shift measurements, and their activation energies were obtained from the temperature-dependent laboratory- and rotating-frame spin-lattice relaxation measurements. Besides, a peculiar motional transition in the ultralow frequency region was observed at 373 K for the “free” hydrated water from the rotating-frame NMR spin-lattice relaxation time measurements

  9. 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.

  10. Lithospheric Dynamics of Mars: Water, Flow, and Failure

    Science.gov (United States)

    Grimm, Robert E.; Harrison, Keith

    2004-01-01

    Some of the largest Martian erosive features were influenced by groundwater, and include valley networks, outflow channels, and possibly landslides. We argue that hydrothermal systems attending crustal formation processes were able to drive sufficient groundwater to the surface to form the Noachian southern highlands valley networks, which show a spatial correlation to crustal magnetic anomalies, also results of crustal formation. Hydrothermal activity is quantified through numerical simulations of convection in a porous medium due to the presence of a hot intruded magma chamber. The parameter space includes magma chamber depth, volume, aspect ratio, and host rock permeability and porosity. For permeabilities as low as l0(exp -17) sq m and intrusion volumes as low as 50 km , the total discharge due to intrusions building that part of the southern highlands crust associated with magnetic anomalies spans a comparable range as the inferred discharge from the overlying valley networks. The Hesperian circum-Chryse outflow channels are further manifestations of groundwater discharge and Clifford and Parker (2001) suggest that the large volumes of water required for their formation flows beneath a confining cryosphere from the South Pole where meltwater beneath an ice cap recharges a global aquifer. We argue that recharge occurs instead over the nearby Tharsis aquifer at high obliquity, assisted by cryosphere melting due to volcanic activity. Numerical simulations quantify the strength and duration of outflow discharge given either South Polar or Tharsis recharge. The contribution of South Pole recharge given Clifford and Parker aquifer properties is negligible compared to that of the initial Tharsis inventory. Tharsis recharge, despite the restrictions of improved aquifer properties, makes a significant contribution and, unlike South Pole recharge under the same conditions, fulfills discharge requirements. Groundwater may have influenced long run-out landslide formation

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. [Simulation of soil water dynamics in triploid Populus tomentosa root zone under subsurface drip irrigation].

    Science.gov (United States)

    Xi, Ben-Ye; Jia, Li-Ming; Wang, Ye; Li, Guang-De

    2011-01-01

    Based on the observed data of triploid Populus tomentosa root distribution, a one-dimensional root water uptake model was proposed. Taking the root water uptake into account, the soil water dynamics in triploid P. tomentosa root zone under subsurface drip irrigation was simulated by using HYDRUS model, and the results were validated with field experiment. Besides, the HYDRUS model was used to study the effects of various irrigation technique parameters on soil wetting patterns. The RMAE for the simulated soil water content by the end of irrigation and approximately 24 h later was 7.8% and 6.0%, and the RMSE was 0.036 and 0.026 cm3 x cm(-3), respectively, illustrating that the HYDRUS model performed well in simulating the short-term soil water dynamics in triploid P. tomentosa root zone under drip irrigation, and the root water uptake model was reasonable. Comparing with 2 and 4 L x h(-1) of drip discharge and continuous irrigation, both the 1 L x h(-1) of drip discharge and the pulsed irrigation with water applied intermittently in 30 min periods could increase the volume of wetted soil and reduce deep percolation. It was concluded that the combination of 1 L x h(-1) of drip discharge and pulsed irrigation should be the first choice when applying drip irrigation to triploid P. tomentosa root zone at the experiment site.

  16. Analysis of shallow-groundwater dynamic responses to water supply change in the Haihe River plain

    Directory of Open Access Journals (Sweden)

    Z. Lin

    2015-05-01

    Full Text Available 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.

  17. Pore-Scale Transport of Strontium During Dynamic Water Content Changes in the Unsaturated Zone

    Science.gov (United States)

    Weaver, W.; Kibbey, T. C. G.; Papelis, C.

    2016-12-01

    Dynamic water content changes in the unsaturated zone caused by natural and manmade processes, such as evaporation, rainfall, and irrigation, have an effect on contaminant mobility. In general, in the unsaturated zone, evaporation causes an increase in contaminant concentrations, potentially leading to sorption of contaminants on aquifer materials or precipitation of crystalline or amorphous phases. On the other hand, increase of water content may result in dissolution of precipitated phases and increased mobility of contaminants. The objective of this study was to develop a quantitative model for the transport of strontium through sand under dynamic water content conditions, as a function of strontium concentration, pH, and ionic strength. Strontium was selected as a surrogate for strontium-90, a by-product of nuclear reactions. The dynamic water content was determined using an automated device for rapidly measuring the hysteretic capillary pressure—saturation relationship, followed by ambient air evaporation, and gravimetric water content measurement. Strontium concentrations were measured using inductively coupled plasma mass spectrometry (ICP-MS). Flow interruption experiments were conducted to determine whether equilibrium conditions existed for a given flowrate. Scanning electron microscopy (SEM) was used to visualize the treated quartz sand particles and the distribution of strontium on sand grains was determined using elemental maps created by energy-dispersive x-ray spectroscopy (EDX). Strontium behavior appears to be pH dependent as well as ionic strength dependent under these conditions.

  18. The use of oxygen isotopic composition to study water dynamics in Amazon floodplain lakes

    International Nuclear Information System (INIS)

    Martinelli, L.A.; Mortatti, J.; Victoria, R.L.; Matsui, E.

    1989-01-01

    The lakes formed in the Amazon floodplain play a key role in sustaining the highest populational density in the Amazon Basin because of its high primary productivity. The water volume in these lakes vary greatly during the year and possible water sources are the feeding river during high water state of the hydrographs and local inputs from its drainage basin. As these sources are chemically distinct, to understand the nutrient dynamics in these lakes, it is very important to know the relative water contribution of different water sources. In this paper we use 18 O as a conservative to know the water sources for the lakes and our hypothesis is that: 1) In the high water stage lake water is derived predominantly from its feeding river. Therefore their δ 18 O should be similar. 2) In the low water stage lake water is a mixture of watershed and last flood event waters. In this case, lake δ 18 O should be indicative of the relative contribution of each source. To test this hypothesis we assume a two end member mixing a model. If the 18 O isotopic composition of these two sources are known the relative contribution of each source may be calculated by isotopic dilution equation. The first step in this work was to know the 18 O isotopic composition of the lakes and feeding rivers and its spatial and temporal variability. Clearly the δ 18 O signal in the lakes of Amazon varzea is controlled by the 18 O content of the feeding river. But there is a consistent pattern in the 18 O enrichment of the lakes versus the feeding rivers, which is most pronounced on low water period. Our initial hypothesis requires that this water be of local drainage basin origin. Although it was not possible to measure the isotopic composition of local drainage water, indirect measurement suggest that this could be the case. (author). 17 refs, 4 figs, 2 tabs

  19. Characterization of bacterial community dynamics in a full-scale drinking water treatment plant.

    Science.gov (United States)

    Li, Cuiping; Ling, Fangqiong; Zhang, Minglu; Liu, Wen-Tso; Li, Yuxian; Liu, Wenjun

    2017-01-01

    Understanding the spatial and temporal dynamics of microbial communities in drinking water systems is vital to securing the microbial safety of drinking water. The objective of this study was to comprehensively characterize the dynamics of microbial biomass and bacterial communities at each step of a full-scale drinking water treatment plant in Beijing, China. Both bulk water and biofilm samples on granular activated carbon (GAC) were collected over 9months. The proportion of cultivable cells decreased during the treatment processes, and this proportion was higher in warm season than cool season, suggesting that treatment processes and water temperature probably had considerable impact on the R2A cultivability of total bacteria. 16s rRNA gene based 454 pyrosequencing analysis of the bacterial community revealed that Proteobacteria predominated in all samples. The GAC biofilm harbored a distinct population with a much higher relative abundance of Acidobacteria than water samples. Principle coordinate analysis and one-way analysis of similarity indicated that the dynamics of the microbial communities in bulk water and biofilm samples were better explained by the treatment processes rather than by sampling time, and distinctive changes of the microbial communities in water occurred after GAC filtration. Furthermore, 20 distinct OTUs contributing most to the dissimilarity among samples of different sampling locations and 6 persistent OTUs present in the entire treatment process flow were identified. Overall, our findings demonstrate the significant effects that treatment processes have on the microbial biomass and community fluctuation and provide implications for further targeted investigation on particular bacteria populations. Copyright © 2016. Published by Elsevier B.V.

  20. 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.

  1. Signal Processing for Determining Water Height in Steam Pipes with Dynamic Surface Conditions

    Science.gov (United States)

    Lih, Shyh-Shiuh; Lee, Hyeong Jae; Bar-Cohen, Yoseph

    2015-01-01

    An enhanced signal processing method based on the filtered Hilbert envelope of the auto-correlation function of the wave signal has been developed to monitor the height of condensed water through the steel wall of steam pipes with dynamic surface conditions. The developed signal processing algorithm can also be used to estimate the thickness of the pipe to determine the cut-off frequency for the low pass filter frequency of the Hilbert Envelope. Testing and analysis results by using the developed technique for dynamic surface conditions are presented. A multiple array of transducers setup and methodology are proposed for both the pulse-echo and pitch-catch signals to monitor the fluctuation of the water height due to disturbance, water flow, and other anomaly conditions.

  2. 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...

  3. Dynamic crossover in hydration water of curing cement paste: the effect of superplasticizer

    Science.gov (United States)

    Li, Hua; Chiang, Wei-Shan; Fratini, Emiliano; Ridi, Francesca; Bausi, Francesco; Baglioni, Piero; Tyagi, Madhu; Chen, Sow-Hsin

    2012-02-01

    The influence of a new comb-shaped polycarboxylate-based superplasticizer (CSSP) on the hydration kinetics and transport properties of aged cement pastes has been investigated by high-resolution quasi-elastic neutron scattering (QENS) and low temperature differential scanning calorimetry (LT-DSC). A new method of analysis of QENS spectra is proposed. By applying the refined method we were able to access to four independent physical parameters including the self-diffusion coefficient of the hydration water confined in the cement paste. Mean squared displacement (MSD) of the hydrogen atom for mobile water molecules displays a dynamic crossover temperature in agreement with DSC data. The experimental results indicate that CSSP polymer added into cement paste moderates the hydration process and decreases the dynamic crossover temperature of the hydration water.

  4. Water and agriculture in arid systems: a dynamic model of irrigation of Mazarron and Aguilas

    International Nuclear Information System (INIS)

    Martinez Fernandez, J.; Esteve Selma, M. A.

    2009-01-01

    The intensive use of groundwater resources in the new irrigated lands of Mazarron-Aguilas has led to the over-exploitation of the local aquifer and thus, to seawater intrusion, water salinization and falling off water tables, all of them key processes of desertification. The simulation results show that the unrealistic perceptions about the relationships between irrigated land and water resources constitutes a key factor to explain the highly unsustainable dynamics of irrigated lands in Mazarron and Aguilas and the whole SE Spain. The increase in water resources does not eliminate the problem because the feedback loops and endogenous factors of the system lead to a further increase in irrigated land and continuation of the water deficit, which shows a highly counter-intuitive behaviour. (Author) 3 refs.

  5. 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...... are obtained from the literature. The silica surface is modeled by a large 32 ⨯ 32 ⨯ 2 nm amorphous SiO2 structure consisting of 180000 atoms. The water consists of 18000 water molecules surrounded by N2 and O2 air molecules corresponding to air pressures of 0 bar (vacuum), 50 bar, 100 bar and 200 bar. We...... the effect of air and find a consistent increase in the water contact angle reaching 53º at 200 bar air pressure. These results are important for the creation and stability of nanobubbles at hydrophilic interfaces....

  6. Molecular dynamics investigation of water-exchange reactions on lanthanide ions in water/1-ethyl-3-methylimidazolium trifluoromethylsufate ([EMIm][OTf])

    Science.gov (United States)

    Tu, Yi-Jung; Lin, Zhijin; Allen, Matthew J.; Cisneros, G. Andrés

    2018-01-01

    We report a kinetic study of the water exchange on lanthanide ions in water/[1-ethyl-3-methylimidazolium][trifluoromethylsufate] (water/[EMIm][OTf]). The results from 17O-NMR measurements show that the water-exchange rates in water/[EMIm][OTf] increase with decreasing size of the lanthanide ions. This trend for water-exchange is similar to the previously reported trend in water/1-ethyl-3-methylimidazolium ethyl sulfate (water/[EMIm][EtSO4]) but opposite to that in water. To gain atomic-level insight into these water-exchange reactions, molecular dynamics simulations for lanthanide ions in water/[EMIm][OTf] have been performed using the atomic-multipole-optimized-energetics-for-biomolecular-application polarizable force field. Our molecular dynamics simulations reproduce the experimental water-exchange rates in terms of the trend and provide possible explanations for the observed experimental behavior. The smaller lanthanide ions in water/[EMIm][OTf] undergo faster water exchange because the smaller lanthanide ions coordinate to the first shell [OTf]- anions more tightly, resulting in a stronger screening effect for the second-shell water. The screening effect weakens the interaction of the lanthanide ions with the second-shell water molecules, facilitating the dissociation of water from the second-shell and subsequent association of water molecules from the outer solvation shells.

  7. 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

  8. 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.

  9. Dynamic soil water repellency during infiltration of water, ethanol, and aqueous ethanol solutions in post wildfire soils

    Science.gov (United States)

    Beatty, Sarah; Smith, James

    2015-04-01

    Contact angle dynamics, the temporal dependence of repellency, and the persistence of repellency are all terms used to describe dynamic changes in soil water repellency with time. Studied over varied spatial and temporal scales, much remains to be known about dynamic soil water repellency and its role during infiltration. Of those approaches used to characterize dynamic soil water repellency and develop mechanistic insight, tension infiltration has become an important one. Removing positive pore water pressures through tension infiltration facilitates the observation of infiltration initiated by capillary pull and experimentally eliminates one of the competing mechanisms that generates non-uniqueness. This makes tension infiltrometers and the data they generate uniquely sensitive to (primary) changes in contact angles and fractional wettability. Changes, which are subsumed when positive pore water pressures are the primary drivers of infiltration, as is the case during ponded infiltration in water repellent soils. One pressing challenge, however, is that analytical approaches, based on idealized wettable-system principles (e.g. 0° and/or static contact angles), yield suspect results in non-wetting / fractionally wettable / dynamic systems. Consequently, complex infiltration behaviours, and linkages between fundamental process oriented understanding and real-world problems, remain poorly understood. This persistently impedes our ability to accurately describe, model, and predict flow in water repellent systems. To help address this knowledge gap, this work presents suites of in situ field (3D) and laboratory (1D) experimental data collected in naturally repellent post wildfire soils using tension infiltrometers (4.4cm and 8cm, respectively) and different infiltrating fluids. In the field, 49 infiltration tests using water, ethanol (95%), and Molarity of Ethanol Drop (MED)-derived aqueous ethanol solutions indicated that early- and late-time infiltration behaviours

  10. The Role of Riparian Vegetation Density, Channel Orientation and Water Velocity in Determining River Water Temperature Dynamics

    Science.gov (United States)

    Garner, G.; Malcolm, I.; Sadler, J. P.; Hannah, D. M.

    2015-12-01

    There is substantial scientific and practical interest in the potential of riparian shading to mitigate climate change impacts on river temperature extremes. However, there is limited process-based evidence to determine the density and spatial extent of riparian tree planting required to obtain temperature targets under differing environmental conditions. 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. 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 for the reach. Simulations were performed under low and high water velocity scenarios. Both velocity scenarios yielded decreases in mean (≥ 1.7 °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.

  11. 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.

  12. Dielectric constant of water as a function of separation in a slab geometry: A molecular dynamics study.

    Science.gov (United States)

    Itoh, Hidenosuke; Sakuma, Hiroshi

    2015-05-14

    Water in confining geometries shows various anomalous properties related to its structure and dynamics compared with bulk water. Here, the dielectric constant of water as a function of separation in a graphite slab geometry was studied using molecular dynamics simulations. The dielectric constants of water were calculated from the orientational polarization of water molecules when an external electric field was applied parallel and normal to the slabs. The reduction of the dielectric constant of water compared with bulk water can be explained by investigating the structure and dynamics of water in slab geometries. We found a preferred orientation of water molecules in the layer closest to the graphite surface. The self-diffusion coefficient distribution of water molecules along the direction normal to the slabs was also computed. Highly mobile water molecules in the intermediate region were generated by the weak hydrogen bonding produced by the preferred orientation of water molecules in the layer. We concluded that the dielectric constant of water in the slab geometry is lower than that of bulk water because of the reduction of the polarization of water and the highly mobile water molecules in the intermediate region arising from the preferred orientation of water molecules.

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. Micellar confinement disrupts collective structure and accelerates collective dynamics of encapsulated water.

    Science.gov (United States)

    Honegger, Philipp; Schmollngruber, Michael; Steinhauser, Othmar

    2018-04-12

    This computational study deals with the collective structure and dynamics as well as their interaction seen from a dielectric viewpoint in zwitterionic reverse micelles for which a force field was designed de novo. For this end, a dualistic strategy is followed: the raw data are generated by extensive microscopic molecular dynamics (MD) simulations while the subsequent analysis has a focus on mesoscopic dielectric properties. The unusually low dielectric signals as well as the remarkable acceleration of collective dynamics is elucidated in great detail. This structural and dynamic behaviour is caused essentially by non-specific micellar boundary conditions. We found that in these ion lacking reverse micelles the water core and the water sheath compensate each other dielectrically which can be understood as a LeChatelier phenomenon facilitating the transition from highly polar encapsulated water to the non-polar low dielectric medium octane. In addition, specific chemical effects are brought about by the perturbing influence of the surfactants. This comprehensive analysis aids both in understanding and designing the dipolar properties of liquid polar spherical colloids dispersed in a hydrophobic medium.

  20. Dynamic diversity of synthetic supramolecular polymers in water as revealed by hydrogen/deuterium exchange

    Science.gov (United States)

    Lou, Xianwen; Lafleur, René P. M.; Leenders, Christianus M. A.; Schoenmakers, Sandra M. C.; Matsumoto, Nicholas M.; Baker, Matthew B.; van Dongen, Joost L. J.; Palmans, Anja R. A.; Meijer, E. W.

    2017-05-01

    Numerous self-assembling molecules have been synthesized aiming at mimicking both the structural and dynamic properties found in living systems. Here we show the application of hydrogen/deuterium exchange (HDX) mass spectrometry (MS) to unravel the nanoscale organization and the structural dynamics of synthetic supramolecular polymers in water. We select benzene-1,3,5-tricarboxamide (BTA) derivatives that self-assemble in H2O to illustrate the strength of this technique for supramolecular polymers. The BTA structure has six exchangeable hydrogen atoms and we follow their exchange as a function of time after diluting the H2O solution with a 100-fold excess of D2O. The kinetic H/D exchange profiles reveal that these supramolecular polymers in water are dynamically diverse; a notion that has previously not been observed using other techniques. In addition, we report that small changes in the molecular structure can be used to control the dynamics of synthetic supramolecular polymers in water.

  1. 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...

  2. Synthesis and Review: African Environmental Processes and Water-Cycle Dynamics

    Science.gov (United States)

    Ichoku, Charles; Adegoke, Jimmy

    2016-01-01

    Africa's vast landmass harbors a variety of physical processes that affect the environment and the water cycle. This focus issue on the "African Environmental Processes and Water-Cycle Dynamics" contains eight articles that address these phenomena from different but complementary perspectives. Fires used for agricultural and related purposes play a major role in land-cover change, surface albedo modifications, and smoke emission; all of which affect the environment and the water cycle in different ways. However, emissions of aerosols and trace gases are not restricted to fires, but also emanate from other natural and human activities. The African water cycle undergoes significant perturbations that are attributable to several factors, including the aforesaid environmental processes. These changes in the water cycle have produced severe drought and flooding events in recent decades that affect societal wellbeing across sub-Saharan Africa. The combined effects of the environmental processes and water-cycle dynamics affect and are affected by climate variability and can be propagated beyond the continent. Future studies should utilize the wealth of observations and modeling tools that are constantly improving to clearly elucidate the interrelationships between all of these phenomena for the benefit of society.

  3. Hydroxyl and water molecule orientations in trypsin: comparison to molecular dynamic structures.

    Science.gov (United States)

    McDowell, R S; Kossiakoff, A A

    1996-01-01

    A comparison is presented of experimentally observed hydroxyl and water hydrogens in trypsin determined from neutron density maps with the results of a 140ps molecular dynamics (MD) simulation. Experimental determination of hydrogen and deuterium atom positions in molecules as large as proteins is a unique capability of neutron diffraction. The comparison addresses the degree to which a standard force-field approach can adequately describe the local electrostatic and van der Waals forces that determine the orientations of these hydrogens. The molecular dynamics simulation, based on the all-atom AMBER force-field, allowed free rotation of all hydroxyl groups and movement of water molecules making up a bath surrounding the protein. The neutron densities, derived from 2.1A D2O-H2O difference Fourier maps, provide a database of 27 well-ordered hydroxyl hydrogens. Virtually all of the simulated hydroxyl orientations are within a standard deviation of the experimentally-observed positions, including several examples in which both the simulation and the neutron density indicate that a hydroxyl group is shifted from a 'standard' rotamer. For the most highly ordered water molecules, the hydrogen distributions calculated from the trajectory were in good agreement with neutron density; simulated water molecules that displayed multiple hydrogen bonding networks had correspondingly broadened neutron density profiles. This comparison was facilitated by development of a method to construct a pseudo 2A density map based on the hydrogen atom distributions from the simulation. The degree of internal water molecules is shown to result primarily from the electrostatic environment surrounding that water molecule as opposed to the cavity size available to the molecule. A method is presented for comparing the discrete observations sampled in a dynamics trajectory with the time-averaged data obtained from X-ray or neutron diffraction studies. This method is particularly useful for

  4. Long-term functionality of rural water services in developing countries: a system dynamics approach to understanding the dynamic interaction of factors.

    Science.gov (United States)

    Walters, Jeffrey P; Javernick-Will, Amy N

    2015-04-21

    Research has shown that sustainability of rural water infrastructure in developing countries is largely affected by the dynamic and systemic interactions of technical, social, financial, institutional, and environmental factors that can lead to premature water system failure. This research employs system dynamics modeling, which uses feedback mechanisms to understand how these factors interact dynamically to influence long-term rural water system functionality. To do this, the research first identified and aggregated key factors from the literature, then asked water sector experts to indicate the polarity and strength between factors through Delphi and cross impact survey questionnaires, and finally used system dynamics modeling to identify and prioritize feedback mechanisms. The resulting model identified 101 feedback mechanisms that were dominated primarily by three- and four-factor mechanisms that contained some combination of the factors: Water System Functionality, Community, Financial, Government, Management, and Technology, implying these factors were the most influential on long-term functionality. These feedback mechanisms were then scored and prioritized, with the most dominant feedback mechanism identified as Water System Functionality-Community-Finance-Management. This study showcases a way for practitioners to better understand the complexities inherent in rural water development using expert opinion and indicates the need for future research in rural water service sustainability that investigates the dynamic interaction of factors in different contexts.

  5. 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

  6. What Determines Water Temperature Dynamics in the San Francisco Bay-Delta System?

    Science.gov (United States)

    Vroom, J.; van der Wegen, M.; Martyr-Koller, R. C.; Lucas, L. V.

    2017-11-01

    Water temperature is an important factor determining estuarine species habitat conditions. Water temperature is mainly governed by advection (e.g., from rivers) and atmospheric exchange processes varying strongly over time (day-night, seasonally) and the spatial domain. On a long time scale, climate change will impact water temperature in estuarine systems due to changes in river flow regimes, air temperature, and sea level rise. To determine which factors govern estuarine water temperature and its sensitivity to changes in its forcing, we developed a process-based numerical model (Delft3D Flexible Mesh) and applied it to a well-monitored estuarine system (the San Francisco Estuary) for validation. The process-based approach allows for detailed process description and a physics-based analysis of governing processes. The model was calibrated for water year 2011 and incorporated 3-D hydrodynamics, salinity intrusion, water temperature dynamics, and atmospheric coupling. Results show significant skill in reproducing temperature observations on daily, seasonal, and yearly time scales. In North San Francisco Bay, thermal stratification is present, enhanced by salinity stratification. The temperature of the upstream, fresh water Delta area is captured well in 2-D mode, although locally—on a small scale—vertical processes (e.g., stratification) may be important. The impact of upstream river temperature and discharge and atmospheric forcing on water temperatures differs throughout the Delta, possibly depending on dispersion and residence times. Our modeling effort provides a sound basis for future modeling studies including climate change impact on water temperature and associated ecological modeling, e.g., clam and fish habitat and phytoplankton dynamics.

  7. 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.

  8. Use of a stochastic approach for description of water balance and runoff production dynamics

    Science.gov (United States)

    Gioia, A.; Manfreda, S.; Iacobellis, V.; Fiorentino, M.

    2009-04-01

    The present study exploits an analytical model (Manfreda, NHESS [2008]) for the description of the probability density function of soil water balance and runoff generation over a set of river basins belonging to Southern Italy. The model is based on a stochastic differential equation where the rainfall forcing is interpreted as an additive noise in the soil water balance; the watershed heterogeneity is described exploiting the conceptual lumped watershed Xinanjiang model (widely used in China) that uses a parabolic curve for the distribution of the soil water storage capacity (Zhao et al. [1980]). The model, characterized by parameters that depend on soil, vegetation and basin morphology, allowed to derive the probability density function of the relative saturation and the surface runoff of a basin accounting for the spatial heterogeneity in soil water storage. Its application on some river basins belonging to regions of Southern Italy, gives interesting insights for the investigation of the role played by the dynamical interaction between climate, soil, and vegetation in soil moisture and runoff production dynamics. Manfreda, S., Runoff Generation Dynamics within a Humid River Basin, Natural Hazard and Earth System Sciences, 8, 1349-1357, 2008. Zhao, R. -J., Zhang, Y. L., and Fang, L. R.: The Xinanjiang model, Hydrological Forecasting Proceedings Oxford Symposium, IAHS Pub. 129, 351-356, 1980.

  9. Langevin dynamics modeling of the water diffusion tensor in partially aligned collagen networks

    Science.gov (United States)

    Powell, Sean K.; Momot, Konstantin I.

    2012-09-01

    In this work, a Langevin dynamics model of the diffusion of water in articular cartilage was developed. Numerical simulations of the translational dynamics of water molecules and their interaction with collagen fibers were used to study the quantitative relationship between the organization of the collagen fiber network and the diffusion tensor of water in model cartilage. Langevin dynamics was used to simulate water diffusion in both ordered and partially disordered cartilage models. In addition, an analytical approach was developed to estimate the diffusion tensor for a network comprising a given distribution of fiber orientations. The key findings are that (1) an approximately linear relationship was observed between collagen volume fraction and the fractional anisotropy of the diffusion tensor in fiber networks of a given degree of alignment, (2) for any given fiber volume fraction, fractional anisotropy follows a fiber alignment dependency similar to the square of the second Legendre polynomial of cos(θ), with the minimum anisotropy occurring at approximately the magic angle (θMA), and (3) a decrease in the principal eigenvalue and an increase in the transverse eigenvalues is observed as the fiber orientation angle θ progresses from 0∘ to 90∘. The corresponding diffusion ellipsoids are prolate for θθMA. Expansion of the model to include discrimination between the combined effects of alignment disorder and collagen fiber volume fraction on the diffusion tensor is discussed.

  10. Development of study on the dynamic characteristics of deep water mooring system

    Science.gov (United States)

    Tang, You-Gang; Zhang, Su-Xia; Zhang, Ruo-Yu; Liu, Hai-Xiao

    2007-09-01

    To meet the needs of those exploiting deepwater resources, TLP and SPAR platforms are used in some areas and are considered excellent platforms in deep water. However, many problems remain to be resolved. The design of mooring systems is a key issue for deep water platforms. Environmental loads in deep water effect the physical characteristics of mooring line materials. The configuration and analysis of mooring systems involve nonlinearity due to this fluid-solid coupling, nonlinear hydrodynamic forces, and their effects on stability of motion. In this paper, some pivotal theories and technical questions are presented, including modeling of mooring lines, the theory and method of coupled dynamics analysis on the mooring system, and the development of methodologies for the study of nonlinear dynamics of mooring systems. Further study on mooring systems in deep water are recommended based on current knowledge, particularly dynamic parameters of different materials and cable configuration, interactions between seabed and cable, mechanisms of mooring system response induced by taut/slack mooring cables, discontinuous stiffness due to system materials, mooring construction, and motion instability, etc.

  11. 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.

  12. 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.

  13. Quantification of resilience to water scarcity, a dynamic measure in time and space

    Science.gov (United States)

    Simonovic, S. P.; Arunkumar, R.

    2016-05-01

    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, economic, and other) and

  14. 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

  15. Graphene confinement effects on melting/freezing point and structure and dynamics behavior of water.

    Science.gov (United States)

    Foroutan, Masumeh; Fatemi, S Mahmood; Shokouh, F

    2016-05-01

    In this work, the melting/freezing point of confined water between two graphene sheets was calculated from the direct coexistence of the solid-liquid interface. Also, molecular dynamics simulation of confined liquid water-ice between two graphene sheets was applied. The phase transition temperature of the confined ice-water mixture was calculated as 240K that was 29K less than the non-confined ice-water system. In order to study the behavior of water molecules at different distances from the graphene sheets, 5 regions were provided using some imaginary planes, located between two graphene sheets. The obtained simulation results showed that water molecules located in the region near each graphene sheet with the thickness of 2nm had a different behavior from other water molecules located in other regions. The results demonstrated that water molecules in the vicinity of graphene sheets had more mean square displacements than those in the middle regions. Copyright © 2016 Elsevier Inc. All rights reserved.

  16. 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.

  17. Analysing the temporal water quality dynamics of Lake Basaka, Central Rift Valley of Ethiopia

    Science.gov (United States)

    Olumana Dinka, Megersa

    2017-01-01

    This study presents the general water quality status and temporal quality dynamics of Lake Basaka water in the past about 5 decades. Water samples were collected and analysed for important physico-chemical quality parameters following standard procedures. The result showed that Lake Basaka water is highly saline and alkaline and experiencing a general reducing trends in ionic concentrations of quality parameters due to the dilution effect. About 10-fold reduction of total ionic concentration occurred in the Lake over the period of 2 decades (1960-1980). There was a sharp and fast decline in EC, Cl, SO4, Na, and K ions from early 1960s up to the late 1980s, and then became relatively stable. Some ions (eg. Na, Ca, Mg, Cl, SO4) are showing increment in recent years. This characteristics of the lake water is terrible in relation to its potential to inundate the nearby areas in the near future. The expansion of such quality water has negative effects on the water resources of the region, especially soil quality, drainage and groundwater, in terms of salinity, sodicity and specific ion toxicity. The regimes of soil moisture, solute and groundwater could be affected, concurrently affecting the productivity and sustainability of the sugar estate. Thus, there is an urgent need to identify the potential sources of water and chemicals to the lake and devise an appropriate mitigation and/or remedial measures.

  18. Soil water storage, mixing dynamics and resulting travel times through the critical zone in northern latitudes

    Science.gov (United States)

    Sprenger, Matthias; Tetzlaff, Doerthe; Weiler, Markus; Soulsby, Chris

    2017-04-01

    Water partitioning in the unsaturated zone into groundwater recharge, plant transpiration, and evaporation is fundamental for estimating storages and travel times. How water is mixed and routed through the soil is of broad interest to understand plant available water, contamination transport and weathering rates in the critical zone. Earlier work has shown how seasonal changes in hydroclimate influence the time variant character of travel times. A strong seasonality characterizes the northern latitudes which are particularly sensitive to climate and land use changes. It is crucial to understand how variation and change in hydroclimate and vegetation phenology impact time variant storage dynamics and flow path partitioning in the unsaturated zone. To better understand the influence of these ecohydrological processes on travel times of evaporative, transpiration and recharge fluxes in northern latitudes, we characterized soil physical properties, hydrometric conditions and soil water isotopic composition in the upper soil profile in two different land scape units in the long term experimental catchment, Bruntland Burn in the Scottish Highlands. Our two sampling locations are characterized by podzol soils with high organic matter content but they differ with regard to their vegetation cover with either Scots Pine (Pinus sylvestris) or heather (Calluna sp. and Erica Sp). To assess storage and mixing dynamics in the vadose zone, we parameterized a numerical 1-D flow model using the soil textural information along with soil moisture and soil water stable isotopes (δ2H and δ18O). The water flow and transport were simulated based on the Richards and the advection dispersion equation. Differences between water flows of mobile and tightly bound soil waters and the mixing between the two pore spaces were considered. Isotopic fractionation due to evaporation from soil and interception storage was taken into account, while plant water uptake did not alter the isotopic

  19. 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

  20. 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

    of air in water at different pressures. Using the calibrated force field, we conduct MD simulations to study the interface between a hydrophilic silica substrate and water surrounded by air at different pressures. We find that the static water contact angle is independent of the air pressure imposed......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...... on the system. Our simulations reveal the presence of a nanometer thick layer of gas at the water–silica interface. We believe that this gas layer could promote nucleation and stabilization of surface nanobubbles at amorphous silica surfaces. © 2014 Elsevier B.V. All rights reserved....

  1. Design and Fluid Dynamic Investigations for a High Performance Light Water Reactor Fuel Assembly

    Science.gov (United States)

    Hofmeister, Jan; Laurin, Eckart; Class, Andreas G.

    2005-11-01

    Within the 5th Framework Program of the European Commission a nuclear light water reactor with supercritical steam conditions has been investigated called High Performance Light Water Reactor (HPLWR). This reactor concept is distinct from conventional light water reactor concepts by the fact, that supercritical water is used to achieve higher core outlet temperatures. The reactor operates with a high system pressure, high heat-up of the coolant within the core, and high outlet temperatures of the coolant resulting in a thermal efficiency of up to 44%. We present the design concept proposed by IKET, and a fluid dynamic problem in the foot piece of the fuel assembly, where unacceptable temperature variations must be omitted.

  2. Dynamic estimation of water hyacinth area using fusion of satellite and GPS sensors

    Science.gov (United States)

    Sun, Ling; Zhu, Zesheng

    2017-08-01

    The interaction of water hyacinth area with growth is known to be strongly influenced by area size, but little is known about the interdependent role that size and time have on dynamic estimation of water hyacinth area. We report on the fusion of satellite and GPS sensor data into area growth model as a function of area and time. We employ a multi-sensor fusion technique that is able to generate uniform data of fitting area growth model with complete control of area and time. Evidence of an overall Goodness of Fit Index of 0.9753 was obtained by using conventional statistic analysis. These findings suggest that the multi-sensor fusion technique readily supports area growth model development with highly resolution. The differential equation is good at describing the spatial spread of water hyacinth. Moreover, it was found that area growth model enjoy an appreciable advantage when it comes to harvesting water hyacinth.

  3. 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

  4. 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 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...... present at temperatures below the freezing point of bulk-like water. We then go on to determine the temperature dependence of the translational diffusion coefficient of the water associated with single-supported DMPG membranes containing two different amounts of water as we have previously done for DMPC...

  5. 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.

  6. Price impact on urban residential water demand: A dynamic panel data approach

    Science.gov (United States)

    ArbuéS, Fernando; BarberáN, Ramón; Villanúa, Inmaculada

    2004-11-01

    In this paper, we formulate and estimate a model of residential water demand with the aim of evaluating the potential of pricing policies as a mechanism for managing residential water. The proposed econometric model offers a new perspective on urban water demand analysis by combining microlevel data with a dynamic panel data estimation procedure. The empirical application suggests that residential users are more responsive to a lagged average price specification. Another result of the estimated model is that price is a moderately effective tool in reducing residential water demand within the present range of prices, with the estimated values for income elasticity and "elasticity of consumption with respect to family size" reinforcing this conclusion.

  7. 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.

  8. 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

  9. 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.

  10. A SYSTEM DYNAMICS-BASED CONFLICT RESOLUTION MODEL FOR RIVER WATER QUALITY MANAGEMENT

    Directory of Open Access Journals (Sweden)

    M. Karamouz, M. Akhbari, A. Moridi, R. Kerachian

    2006-07-01

    Full Text Available System dynamics approach by simulating a bargaining process can be used for resolving conflict of interests in water quality management. This approach can be a powerful alternative for traditional approaches for conflict resolution, which often rely on classical game theory. Waste load allocation models for river water quality management determine the optimal monthly waste load allocation to each point load. Most of these approaches are based on the multi-objective optimization models and do not consider the existing conflicts. In this study, a system dynamics-based conflict resolution model is presented for monthly waste load allocation in river systems. In this model, the stakeholders and decision-makers negotiate with each other considering their relative authorities, aspirations and dissatisfactions. System dynamics approach is actually used for simulating the bargaining process among the players. The model incorporates the objectives and preferences of stakeholders and decision-makers of the system in the form of utility functions and could provide a final agreement among the players. To evaluate the spatial and temporal variation of the concentration of the water quality indicator in the system, a water quality simulation model is also linked to the conflict resolution model. In the proposed model, a pre-assigned utility is allocated to different water users and the results are evaluated using a simulation model. The allocated utilities are tested and adjusted in order to provide an agreement between the assumed utilities and the utilities assigned by the model. The proposed model is applied to the Karkheh River system located in the southwest of Iran. The results show that the model can effectively incorporate the preferences of the players in providing a final agreement and the runtime of the proposed model is much less than the classical conflict resolution models. It is also shown that the waste load allocation can significantly reduce

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Water cycle dynamic increases resilience of vegetation under higher atmospheric carbon dioxide concentration

    Science.gov (United States)

    Lemordant, L. A.; Gentine, P.; Stéfanon, M.; Drobinski, P. J.; Fatichi, S.

    2015-12-01

    Plant stomata couple the energy, water and carbon cycles. Photosynthesis requires stomata to open to take up carbon dioxide. In the process water vapor is released as transpiration. As atmospheric CO2 concentration rises, for the same amount of CO2 uptake, less water vapor is transpired, translating into higher water use efficiency. Reduced water vapor losses will increase soil water storage if the leaf area coverage remains similar. This will in turn alter the surface energy partitioning: more heat will be dissipated as sensible heat flux, resulting in possibly higher surface temperatures. In contrast with this common hypothesis, our study shows that the water saved during the growing season by increased WUE can be mobilized by the vegetation and help reduce the maximum temperature of mid-latitude heat waves. The large scale meteorological conditions of 2003 are the basis of four regional model simulations coupling an atmospheric model to a surface model. We performed two simulations with respectively 2003 (CTL) and 2100 (FUT) atmospheric CO2 applied to both the atmospheric and surface models. A third (RAD) and a fourth (FER) simulations are run with 2100 CO2 concentration applied to respectively the atmospheric model only and the surface model only. RAD investigates the impact of the radiative forcing, and FER the response to vegetation CO2 fertilization. Our results show that the water saved through higher water use efficiency during the growing season enabled by higher atmospheric carbon dioxide concentrations helps the vegetation to cope during severe heat and dryness conditions in the summer of mid-latitude climate. These results demonstrate that consideration of the vegetation carbon cycle is essential to model the seasonal water cycle dynamic and land-atmosphere interactions, and enhance the accuracy of the model outputs especially for extreme events. They also have important implications for the future of agriculture, water resources management, ecosystems

  16. 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.

  17. Structural Dynamics of the Oxygen-Evolving Complex of Photosystem II in Water-Splitting Action.

    Science.gov (United States)

    Wilson, Andrew J; Jain, Prashant K

    2018-04-17

    Oxygenic photosynthesis in nature occurs via water splitting catalyzed by the oxygen-evolving complex (OEC) of photosystem II. To split water, the OEC cycles through a sequence of oxidation states (S i , i = 0-4), the structural mechanism of which is not fully understood under physiological conditions. We monitored the OEC in visible-light-driven water-splitting action by using in situ, aqueous-environment surface-enhanced Raman scattering (SERS). In the unexplored low-frequency region of SERS, we found dynamic vibrational signatures of water binding and splitting. Specific snapshots in the dynamic SERS correspond to intermediate states in the catalytic cycle, as determined by density functional theory and isotopologue comparisons. We assign the previously ambiguous protonation configuration of the S 0 -S 3 states and propose a structural mechanism of the OEC's catalytic cycle. The findings address unresolved questions about photosynthetic water splitting and introduce spatially resolved, low-frequency SERS as a chemically sensitive tool for interrogating homogeneous catalysis in operando.

  18. 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.

  19. 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.

  20. The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment

    Energy Technology Data Exchange (ETDEWEB)

    Demontis, P; Masia, M; Suffritti, G B [Dipartimento di Chimica, Universita di Sassari and INSTM, Unita di ricerca di Sassari, Via Vienna 2, I-07100 Sassari (Italy); GulIn-Gonzalez, J, E-mail: pino@uniss.i [Grupo de Matematica y Fisica Computacionales, Universidad de las Ciencias Informaticas (UCI), Carretera a San Antonio de los Banos, Km 21/2, Torrens, La Habana (Cuba)

    2010-07-21

    In order to study the behaviour of water adsorbed in zeolites, which are microporous crystalline aluminosilicates, whose channels and cavities of nanometric dimensions can host many different molecules, we developed a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. The reproduction of experimental data by our potential model is similar or even better than that obtained from the first principles methods. The results of molecular dynamics simulations of water confined in a variety of zeolites (worm-like clusters in silicalite, spherical nanoclusters in zeolite A and ice-like nanotubes in AlPO{sub 4}-5 and SSZ-24) at different temperatures and coverage (loading) are discussed in connection with the experimental data, whose overall good reproduction encourages the attempt of an atomic-scale description of structural and dynamical phenomena occurring in confined water, in particular in the supercooled regime. The results are also compared with simulations and experimental data on bulk water.

  1. The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment

    International Nuclear Information System (INIS)

    Demontis, P; Masia, M; Suffritti, G B; GulIn-Gonzalez, J

    2010-01-01

    In order to study the behaviour of water adsorbed in zeolites, which are microporous crystalline aluminosilicates, whose channels and cavities of nanometric dimensions can host many different molecules, we developed a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. The reproduction of experimental data by our potential model is similar or even better than that obtained from the first principles methods. The results of molecular dynamics simulations of water confined in a variety of zeolites (worm-like clusters in silicalite, spherical nanoclusters in zeolite A and ice-like nanotubes in AlPO 4 -5 and SSZ-24) at different temperatures and coverage (loading) are discussed in connection with the experimental data, whose overall good reproduction encourages the attempt of an atomic-scale description of structural and dynamical phenomena occurring in confined water, in particular in the supercooled regime. The results are also compared with simulations and experimental data on bulk water.

  2. Impact of a Thermocline on Water Dynamics in Reservoirs – Dobczyce Reservoir Case

    Directory of Open Access Journals (Sweden)

    Hachaj Paweł S.

    2017-06-01

    Full Text Available While modeling water dynamics in dam reservoirs, it is usually assumed that the flow involves the whole water body. It is true for shallow reservoirs (up to several meters of depth but may be false for deeper ones. The possible presence of a thermocline creates an inactive bottom layer that does not move, causing all the discharge to be carried by the upper strata. This study compares the results of hydrodydynamic simulations performed for the whole reservoir to the ones carried out for the upper strata only. The validity of a non-stratified flow approximation is then discussed.

  3. Stochastic models of intracellular calcium signals

    Energy Technology Data Exchange (ETDEWEB)

    Rüdiger, Sten, E-mail: sten.ruediger@physik.hu-berlin.de

    2014-01-10

    Cellular signaling operates in a noisy environment shaped by low molecular concentrations and cellular heterogeneity. For calcium release through intracellular channels–one of the most important cellular signaling mechanisms–feedback by liberated calcium endows fluctuations with critical functions in signal generation and formation. In this review it is first described, under which general conditions the environment makes stochasticity relevant, and which conditions allow approximating or deterministic equations. This analysis provides a framework, in which one can deduce an efficient hybrid description combining stochastic and deterministic evolution laws. Within the hybrid approach, Markov chains model gating of channels, while the concentrations of calcium and calcium binding molecules (buffers) are described by reaction–diffusion equations. The article further focuses on the spatial representation of subcellular calcium domains related to intracellular calcium channels. It presents analysis for single channels and clusters of channels and reviews the effects of buffers on the calcium release. For clustered channels, we discuss the application and validity of coarse-graining as well as approaches based on continuous gating variables (Fokker–Planck and chemical Langevin equations). Comparison with recent experiments substantiates the stochastic and spatial approach, identifies minimal requirements for a realistic modeling, and facilitates an understanding of collective channel behavior. At the end of the review, implications of stochastic and local modeling for the generation and properties of cell-wide release and the integration of calcium dynamics into cellular signaling models are discussed.

  4. The Effect of Water on the Work of Adhesion at Epoxy Interfaces by Molecular Dynamics Simulation

    Science.gov (United States)

    Hinkley, J.A.; Frankland, S.J.V.; Clancy, T.C.

    2009-01-01

    Molecular dynamics simulation can be used to explore the detailed effects of chemistry on properties of materials. In this paper, two different epoxies found in aerospace resins are modeled using molecular dynamics. The first material, an amine-cured tetrafunctional epoxy, represents a composite matrix resin, while the second represents a 177 C-cured adhesive. Surface energies are derived for both epoxies and the work of adhesion values calculated for the epoxy/epoxy interfaces agree with experiment. Adding water -- to simulate the effect of moisture exposure -- reduced the work of adhesion in one case, and increased it in the other. To explore the difference, the various energy terms that make up the net work of adhesion were compared and the location of the added water was examined.

  5. 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.

  6. 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."

  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. 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.

  9. 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.

  10. Concentration dynamics of soluble matter in a large water supply system

    International Nuclear Information System (INIS)

    Gilath, C.; Meltzer, M.; Blit, S.; Levin, A.; Frenkel, I.; Stuhl, Z.

    1976-01-01

    Large water supply systems consist of a network of pumping stations, pipes, open channels and reservoirs. Changes in the water quality and the propagation of pollutants are strongly affected by the concentration dynamics of soluble matter. The concentration dynamics of inert soluble matter was determined for the various sections of the Israel National Water Carrier using 82 Br as tracer. The response of the whole system or large parts of it can be obtained by convolution. Large reservoirs contribute the longest time constants to the overall response of the system, while pipes and channels are responsible mainly for the large delays. The methodology developed for the investigation of the concentration dynamics in lakes through which water flows is presented. It was found that concentration dynamics in shallow reservoirs can be described by a model consisting of a time delay in series with one or two time constants. Procedures for the determination of the volumes of these regions are presented for lakes considered as either constant or variable parameter systems. Mixed region models and ranges of transfer functions were found under different operational and environmental conditions. The flow patternn in the reservoirs was investigated by measuring the response of the concentration throughout the lake and was analysed in relation to the prevailing wind conditions. Wind-induced currents have a dominant influence on the flow pattern. The turbulent dispersion was measured for two types of open channels. Methods for the computation of the dispersion coefficients are presented. Mixing lengths were found to be close to those predicted by the diffusion model taking into account reflection of material from the boundaries of flow. (author)

  11. Water transport in the gas diffusion layer of a polymer electrolyte fuel cell : Dynamic Pore-Network Modeling

    NARCIS (Netherlands)

    Qin, C.

    2015-01-01

    The pore-scale modeling is a powerful tool for increasing our understanding of water transport in the fibrous gas diffusion layer (GDL) of a polymer electrolyte fuel cell (PEFC). In this work, a new dynamic pore-network model for air-water flow in the GDL is developed. It incorporates water vapor

  12. 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.

  13. 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.

  14. Linking seasonal surface water dynamics with methane emissions and export from small, forested wetlands

    Science.gov (United States)

    Hondula, K. L.; Palmer, M.

    2017-12-01

    One of the biggest uncertainties about global methane sources and sinks is attributed to uncertainties regarding wetland area and its dynamics. This is exacerbated by confusion over the role of small, shallow water bodies like Delmarva bay wetlands that could be categorized as both wetlands and ponds. These small inland water bodies are often poorly quantified due to their size, closed forest canopies, and inter- and intra-annual variability in surface water extent. We are studying wetland-rich areas on the Delmarva Peninsula in the U.S. mid-Atlantic to address this uncertainty at the scale of individual wetland ecosystems (chamber measurements spanning from wetland center to upland, in order to quantify the areal extent of the methane emissions source area throughout seasonal changes in surface water inundation (water level 0 to > 1m depth). We estimated the size and temporal variability of the methane emissions source area by combining these measurements with daily estimates of the extent of surface water inundation derived from water level monitoring and a high-resolution digital elevation model. This knowledge is critical for informing land use decisions (e.g. restoring wetlands specifically for climate mitigation), the jurisdiction of environmental policies in the US, and for resolving major outstanding discrepancies in our understanding of the global methane budget.

  15. Dynamics, Stability, and Adsorption States of Water on Oxidized RuO 2 (110)

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Manh-Thuong [Physical; Institute; Mu, Rentao [Physical; Institute; Cantu, David C. [Physical; Institute; Lyubinetsky, Igor [Institute; Environmental; Glezakou, Vassiliki-Alexandra [Physical; Institute; Dohnálek, Zdenek [Physical; Institute; Voiland; Rousseau, Roger [Physical; Institute

    2017-08-18

    Identifying and understanding how excess oxygen atoms affect the adsorption of water on metal oxides is crucial for their use in water splitting. Here, by means of high-resolution scanning tunneling microscopy and density-functional calculations, we show that excess oxygen atoms on the stoichiometric RuO2(110) significantly change the clustering, conformation, and deprotonation equilibrium of adsorbed water. We considered two reactive scenarios during which the stoichiometric surface was exposed to: (i) first to oxygen followed by water, and (ii) first to water followed by oxygen. In both cases the [OH-OH] complex on Ru rows is the dominant species, showing a significant difference from water-only adsorption on the stoichiometric surface in which the [OH-H2O] species is found to be prevalent. Surface reactivity at almost full O coverage is also addressed; there we show that site selectivity of the surface for H adsorption and dissociation of H2O is hindered, notwithstanding the increase of the dynamical motion of both species. We found that the work function of RuO2 can serve as a descriptor for the reactivity of this surface to water and its constituents.

  16. 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...

  17. Improved methods for estimating local terrestrial water dynamics from GRACE in the Northern High Plains

    Science.gov (United States)

    Seyoum, Wondwosen M.; Milewski, Adam M.

    2017-12-01

    Investigating terrestrial water cycle dynamics is vital for understanding the recent climatic variability and human impacts in the hydrologic cycle. In this study, a downscaling approach was developed and tested, to improve the applicability of terrestrial water storage (TWS) anomaly data from the Gravity Recovery and Climate Experiment (GRACE) satellite mission for understanding local terrestrial water cycle dynamics in the Northern High Plains region. A non-parametric, artificial neural network (ANN)-based model, was utilized to downscale GRACE data by integrating it with hydrological variables (e.g. soil moisture) derived from satellite and land surface model data. The downscaling model, constructed through calibration and sensitivity analysis, was used to estimate TWS anomaly for watersheds ranging from 5000 to 20,000 km2 in the study area. The downscaled water storage anomaly data were evaluated using water storage data derived from an (1) integrated hydrologic model, (2) land surface model (e.g. Noah), and (3) storage anomalies calculated from in-situ groundwater level measurements. Results demonstrate the ANN predicts monthly TWS anomaly within the uncertainty (conservative error estimate = 34 mm) for most of the watersheds. Seasonal derived groundwater storage anomaly (GWSA) from the ANN correlated well (r = ∼0.85) with GWSAs calculated from in-situ groundwater level measurements for a watershed size as small as 6000 km2. ANN downscaled TWSA matches closely with Noah-based TWSA compared to standard GRACE extracted TWSA at a local scale. Moreover, the ANN-downscaled change in TWS replicated the water storage variability resulting from the combined effect of climatic and human impacts (e.g. abstraction). The implications of utilizing finer resolution GRACE data for improving local and regional water resources management decisions and applications are clear, particularly in areas lacking in-situ hydrologic monitoring networks.

  18. 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)

  19. 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

  20. Structural Dynamics of Carbon Dots in Water and N, N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations.

    Science.gov (United States)

    Paloncýová, Markéta; Langer, Michal; Otyepka, Michal

    2018-03-09

    Carbon dots (CDs), one of the youngest members of the carbon nanostructure family, are now widely experimentally studied for their tunable fluorescence properties, bleaching resistance, and biocompatibility. Their interaction with biomolecular systems has also been explored experimentally. However, many atomistic details still remain unresolved. Molecular dynamics (MD) simulations enabling atomistic and femtosecond resolutions simultaneously are a well-established tool of computational chemistry which can provide useful insights into investigated systems. Here we present a full procedure for performing MD simulations of CDs. We developed a builder for generating CDs of a desired size and with various oxygen-containing surface functional groups. Further, we analyzed the behavior of various CDs differing in size, surface functional groups, and degrees of functionalization by MD simulations. These simulations showed that surface functionalized CDs are stable in a water environment through the formation of an extensive hydrogen bonding network. We also analyzed the internal dynamics of individual layers of CDs and evaluated the role of surface functional groups on CD stability. We observed that carboxyl groups interconnected the neighboring layers and decreased the rate of internal rotations. Further, we monitored changes in the CD shape caused by an excess of charged carboxyl groups or carbonyl groups. In addition to simulations in water, we analyzed the behavior of CDs in the organic solvent DMF, which decreased the stability of pure CDs but increased the level of interlayer hydrogen bonding. We believe that the developed protocol, builder, and parameters will facilitate future studies addressing various aspects of structural features of CDs and nanocomposites containing CDs.

  1. 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.

  2. 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

  3. Impact of Land-use Dynamics on Water Resources of Upper Kharun Catchment (UKC), India

    Science.gov (United States)

    Kumar, N.

    2015-12-01

    Land-use and its spatial pattern and dynamics strongly influence water resources and demand which are the crucial elements to be considered in water management. The core of integrated water resources management consists of coordinating water supply and demand in a given socio-economic-ecological context and guided by a set of objectives (for example: sustainability, equity, impact awareness, stakeholder involvement). Fulfilling the coordinating function requires reliable information on the water balance components today and future developments which are under the strong influence of land-use dynamics. The information needs to be gained by simulation runs based on hydrological modeling tools with high resolution input regarding land-use (and further features of the basin relevant to runoff generation and precipitation). This research combines the Soil and Water Assessment Tool (SWAT) and an advanced procedure for spatio-temporal land-use mapping that considers and integrates the intra annual variation within a single map and hence better represents an area with different level of urbanization and multiple crop rotations. Due to its relevant impact on the water balance special attention is paid to aspects of irrigation. The study reveals that an increasing pumping rate of groundwater for irrigation is the main reason for decreasing the groundwater contribution to streamflow and subsequently a lowering in discharge and water yield. On the other hand, annual surface runoff is increased significantly by an expansion in built up areas over the decades in the respective parts of the study area. On the UKC scale, the impact of land-use change on the water balance until 2021 is small. However, the impact on water resources is clearly visible and significant at sub-catchment level (increase: surface runoff; decrease: percolation; decrease: groundwater contribution to streamflow and increase: actual evapotranspiration), where expanding urban areas and intensification of

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Vegetation controls on carbon, water, and energy dynamics with implications for permafrost thaw

    Science.gov (United States)

    Loranty, M. M.; Berner, L. T.

    2013-12-01

    Changes in ecosystem structure and function characterized by climate induced alterations in vegetation communities will exert strong influence on the fate of permafrost carbon via controls on surface energy partitioning. These controls are likely to occur both directly through changes in ground heat fluxes and indirectly through climate feedbacks associated with changes in albedo and evapotranspiration. Larch forests of northeastern Siberia constitute the largest ecosystem type underlain by continuous permafrost and therefore warrant considerable attention in this regard. Here we report observations of carbon, water, and energy fluxes made using the static chamber method for three understory vegetation communities in a mature northeastern Siberian larch forest. We find that carbon and water fluxes tend to increase in magnitude with NDVI, with carbon fluxes exhibiting net uptake during the growing season in vegetation communities dominated by deciduous shrubs. Communities characterized by a combination of evergreen and deciduous shrubs and mosses, or by lichens we find lower water fluxes and carbon neutrality. In the case of lichens, water fluxes are low while surface and soil temperatures as well as thaw depths are relatively high. These results illustrate the potential for vegetation to influence permafrost dynamics through controls on surface energy partitioning. While our results stem from a relatively small spatial scale, they are a relevant analog for large-scale shifts in arctic and boreal vegetation communities as well as changes in successional dynamics associated with changing disturbance regimes, particularly fire.

  11. 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.

  12. 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

  13. 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

  14. 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

  15. Dynamics of phreatophyte root growth relative to a seasonally fluctuating water table in a Mediterranean-type environment.

    Science.gov (United States)

    Canham, Caroline A; Froend, Raymond H; Stock, William D; Davies, Muriel

    2012-12-01

    While seasonal redistribution of fine root biomass in response to fluctuations in groundwater level is often inferred in phreatophytic plants, few studies have observed the in situ growth dynamics of deep roots relative to those near the surface. We investigated the root growth dynamics of two Banksia species accessing a seasonally dynamic water table and hypothesized that root growth phenology varied with depth, i.e. root growth closest to the water table would be influenced by water table dynamics rather than surface micro-climate. Root in-growth bags were used to observe the dynamics of root growth at different soil depths and above-ground growth was also assessed to identify whole-plant growth phenology. Root growth at shallow depths was found to be in synchrony with above-ground growth phenophases, following increases in ambient temperature and soil water content. In contrast, root growth at depth was either constant or suppressed by saturation. Root growth above the water table and within the capillary fringe occurred in all seasons, corresponding with consistent water availability and aerobic conditions. However, at the water table, a seasonal cycle of root elongation with drawdown in summer followed by trimming in response to water table rise and saturation in winter, was observed. The ability to grow roots year-round at the capillary fringe and redistribute fine root biomass in response to groundwater drawdown is considered critical in allowing phreatophytes, in seasonally water-limited environments, to maintain access to groundwater throughout the year.

  16. 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.

  17. 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.

  18. 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.

  19. 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)

  20. 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.

  1. 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.

  2. Satellite-based estimates of surface water dynamics in the Congo River Basin

    Science.gov (United States)

    Becker, M.; Papa, F.; Frappart, F.; Alsdorf, D.; Calmant, S.; da Silva, J. Santos; Prigent, C.; Seyler, F.

    2018-04-01

    In the Congo River Basin (CRB), due to the lack of contemporary in situ observations, there is a limited understanding of the large-scale variability of its present-day hydrologic components and their link with climate. In this context, remote sensing observations provide a unique opportunity to better characterize those dynamics. Analyzing the Global Inundation Extent Multi-Satellite (GIEMS) time series, we first show that surface water extent (SWE) exhibits marked seasonal patterns, well distributed along the major rivers and their tributaries, and with two annual maxima located: i) in the lakes region of the Lwalaba sub-basin and ii) in the "Cuvette Centrale", including Tumba and Mai-Ndombe Lakes. At an interannual time scale, we show that SWE variability is influenced by ENSO and the Indian Ocean dipole events. We then estimate water level maps and surface water storage (SWS) in floodplains, lakes, rivers and wetlands of the CRB, over the period 2003-2007, using a multi-satellite approach, which combines the GIEMS dataset with the water level measurements derived from the ENVISAT altimeter heights. The mean annual variation in SWS in the CRB is 81 ± 24 km3 and contributes to 19 ± 5% of the annual variations of GRACE-derived terrestrial water storage (33 ± 7% in the Middle Congo). It represents also ∼6 ± 2% of the annual water volume that flows from the Congo River into the Atlantic Ocean.

  3. Catchment features controlling nitrogen dynamics in running waters above the tree line (central Italian Alps

    Directory of Open Access Journals (Sweden)

    R. Balestrini

    2013-03-01

    Full Text Available The study of nitrogen cycling in mountain areas has a long tradition, as it was applied to better understand and describe ecosystem functioning, as well as to quantify long-distance effects of human activities on remote environments. Nonetheless, very few studies, especially in Europe, have considered catchment features controlling nitrogen dynamics above the tree line with focus on running waters. In this study, relationships between some water chemistry descriptors – including nitrogen species and dissolved organic carbon (DOC – and catchment characteristics were evaluated for a range of sites located above the tree line (1950–2650 m a.s.l. at Val Masino, in the central Italian Alps. Land cover categories as well as elevation and slope were assessed at each site. Water samples were collected during the 2007 and 2008 snow free periods, with a nearly monthly frequency. In contrast to dissolved organic nitrogen, nitrate concentrations in running waters showed a spatial pattern strictly connected to the fractional extension of tundra and talus in each basin. Exponential models significantly described the relationships between maximum NO3 and the fraction of vegetated soil cover (negative relation and talus (positive relation, explaining almost 90% of nitrate variation in running waters. Similarly to nitrate but with an opposite behavior, DOC was positively correlated with vegetated soil cover and negatively correlated with talus. Therefore, land cover can be considered one of the most important factors affecting water quality in high-elevation catchments with contrasting effects on N and C pools.

  4. 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