Modeling and simulation of the dynamic behavior of portable proton exchange membrane fuel cells

Energy Technology Data Exchange (ETDEWEB)

Ziegler, C.

2005-07-01

In order to analyze the operational behavior, a mathematical model of planar self-breathing fuel cells is developed and validated in Chapter 3 of this thesis. The multicomponent transport of the species is considered as well as the couplings between the transport processes of heat, charge, and mass and the electrochemical reactions. Furthermore, to explain the oxygen mass transport limitation in the porous electrode of the cathode side an agglomerate model for the oxygen reduction reaction is developed. In Chapter 4 the important issue of liquid water generation and transport in PEMFCs is addressed. One of the major tasks when operating this type of fuel cell is avoiding the complete flooding of the PEMFC during operation. A one-dimensional and isothermal model is developed that is based on a coupled system of partial differential equations. The model contains a dynamic and two-phase description of the proton exchange membrane fuel cell. The mass transport in the gas phase and in the liquid phase is considered as well as the phase transition between liquid water and water vapor. The transport of charges and the electrochemical reactions are part of the model. Flooding effects that are caused by liquid water accumulation are described by this model. Moreover, the model contains a time-dependent description of the membrane that accounts for Schroeder's paradox. The model is applied to simulate cyclic voltammograms. Chapter 5 is focused on the dynamic investigation of PEMFC stacks. Understanding the dynamic behavior of fuel cell stacks is important for the operation and control of fuel cell stacks. Using the single cell model of Chapter 3 and the dynamic model of Chapter 4 as basis, a mathematical model of a PEMFC stack is developed. However, due to the complexity of a fuel cell stack, the spatial resolution and dynamic description of the liquid water transport are not accounted for. These restrictions allow for direct comparison between the solution variables of

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%.

Development of a dynamic CT system for neutron radiography and consecutive visualization of three-dimensional water behavior in a PEFC stack

International Nuclear Information System (INIS)

Murakawa, Hideki; Hashimoto, Michinori; Sugimoto, Katsumi; Asano, Hitoshi; Takenaka, Nobuyuki; Mochiki, Koh-ichi; Yasuda, Ryo

2011-01-01

A dynamic CT system was developed for visualization of consecutive three-dimensional water behavior in a PEFC stack for neutron radiography. The system is composed of a neutron image intensifier and a C-MOS high speed video camera. An operating stack with three cells based on the Japan Automobile Research Institute standard was visualized using the neutron radiography system at a research reactor JRR-3 in Japan Atomic Energy Agency. The dynamic water behavior in channels in the operating PEFC stack was clearly visualized every 15 seconds by using the system. The water amount in each cell was evaluated by the CT reconstructed images. It was shown that a cell voltage decreased gradually when the water increased and increased rapidly when the water was evacuated. It was estimated that the power generation stopped when the channel of a cell was partly filled with the water because the air supply was blocked to a cell in the stack. (author)

Water-Protein Interactions: The Secret of Protein Dynamics

Directory of Open Access Journals (Sweden)

Silvia Martini

2013-01-01

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

Optimal Dynamics of Intermittent Water Supply

Science.gov (United States)

Lieb, Anna; Wilkening, Jon; Rycroft, Chris

2014-11-01

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

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

Structural and dynamical properties of water confined between two hydrophilic surfaces

Energy Technology Data Exchange (ETDEWEB)

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

2009-10-01

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

Structural and dynamical properties of water confined between two hydrophilic surfaces

International Nuclear Information System (INIS)

Di Napoli, Solange; Gamba, Zulema

2009-01-01

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

Hydration dynamics in water clusters via quantum molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

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

2014-05-28

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

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...

Transcriptome Dynamics of Pseudomonas putida KT2440 under Water Stress

DEFF Research Database (Denmark)

Gülez, Gamze; Dechesne, Arnaud; Workman, Christopher

2012-01-01

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

Online flow cytometry reveals microbial dynamics influenced by concurrent natural and operational events in groundwater used for drinking water treatment.

Science.gov (United States)

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

2016-12-07

Detailed measurements of physical, chemical and biological dynamics in groundwater are key to understanding the important processes in place and their influence on water quality - particularly when used for drinking water. Measuring temporal bacterial dynamics at high frequency is challenging due to the limitations in automation of sampling and detection of the conventional, cultivation-based microbial methods. In this study, fully automated online flow cytometry was applied in a groundwater system for the first time in order to monitor microbial dynamics in a groundwater extraction well. Measurements of bacterial concentrations every 15 minutes during 14 days revealed both aperiodic and periodic dynamics that could not be detected previously, resulting in total cell concentration (TCC) fluctuations between 120 and 280 cells μL -1 . The aperiodic dynamic was linked to river water contamination following precipitation events, while the (diurnal) periodic dynamic was attributed to changes in hydrological conditions as a consequence of intermittent groundwater extraction. Based on the high number of measurements, the two patterns could be disentangled and quantified separately. This study i) increases the understanding of system performance, ii) helps to optimize monitoring strategies, and iii) opens the possibility for more sophisticated (quantitative) microbial risk assessment of drinking water treatment systems.

THz dynamics of nanoconfined water by ultrafast optical spectroscopy

International Nuclear Information System (INIS)

Taschin, A; Bartolini, P; Torre, R

2017-01-01

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

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.

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.

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.

Manual for Dynamic Triaxial Cell

DEFF Research Database (Denmark)

Pedersen, Thomas Schmidt; Ibsen, Lars Bo

This report is a test report that describes the test setup for a dynamic triaxial cell at the Laboratory for Geotechnique at Aalborg University.......This report is a test report that describes the test setup for a dynamic triaxial cell at the Laboratory for Geotechnique at Aalborg University....

Shape and Dynamics of Adhesive Cells: Mechanical Response of Open Systems

Science.gov (United States)

Yang, Yuehua; Jiang, Hongyuan

2017-05-01

Cell adhesion is an essential biological process. However, previous theoretical and experimental studies ignore a key variable, the changes of cellular volume and pressure, during the dynamic adhesion process. Here, we treat cells as open systems and propose a theoretical framework to investigate how the exchange of water and ions with the environment affects the shape and dynamics of cells adhered between two adhesive surfaces. We show that adherent cells can be either stable (convex or concave) or unstable (spontaneous rupture or collapse) depending on the adhesion energy density, the cell size, the separation of two adhesive surfaces, and the stiffness of the flexible surface. Strikingly, we find that the unstable states vanish when cellular volume and pressure are constant. We further show that the detachments of convex and concave cells are very different. The mechanical response of adherent cells is mainly determined by the competition between the loading rate and the regulation of the cellular volume and pressure. Finally, we show that as an open system the detachment of adherent cells is also significantly influenced by the loading history. Thus, our findings reveal a major difference between living cells and nonliving materials.

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.

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.)

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

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.

How proteins modify water dynamics

Science.gov (United States)

Persson, Filip; Söderhjelm, Pär; Halle, Bertil

2018-06-01

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

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

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.

Characterization of Hydrophobic Interactions of Polymers with Water and Phospholipid Membranes Using Molecular Dynamics Simulations

Science.gov (United States)

Drenscko, Mihaela

small membranes using all atomistic and coarse-grained methods. The molecular interaction between common polymer chains used in biomedical applications and the cell membrane is unknown. This interaction may affect the biocompatibility of the polymer chains. Molecular dynamics simulations offer an emerging tool to characterize the interaction between common degradable polymer chains used in biomedical applications, such as polycaprolactone, and model cell membranes. We systematically characterize with long-time all-atomistic molecular dynamics simulations the interaction between single polycaprolactone chains of varying chain lengths with a model phospholipid membrane. We find that the length of polymer chain greatly affects the nature of interaction with the membrane, as well as the membrane properties. Furthermore, we next utilize advanced sampling techniques in molecular dynamics to characterize the two-dimensional free energy surface for the interaction of varying polymer chain lengths (short, intermediate, and long) with model cell membranes. We find that the free energy minimum shifts from the membrane-water interface to the hydrophobic core of the phospholipid membrane as a function of chain length. These results can be used to design polymer chain lengths and chemistries to optimize their interaction with cell membranes at the molecular level.

Dynamic water management of polymer electrolyte membrane fuel cells using intermittent RH control

KAUST Repository

Hussaini, I.S.; Wang, C.Y.

2010-01-01

A novel method of water management of polymer electrolyte membrane (PEM) fuel cells using intermittent humidification is presented in this study. The goal is to maintain the membrane close to full humidification, while eliminating channel flooding

Epigenetic dynamics across the cell cycle

DEFF Research Database (Denmark)

Kheir, Tony Bou; Lund, Anders H.

2010-01-01

Progression of the mammalian cell cycle depends on correct timing and co-ordination of a series of events, which are managed by the cellular transcriptional machinery and epigenetic mechanisms governing genome accessibility. Epigenetic chromatin modifications are dynamic across the cell cycle...... a correct inheritance of epigenetic chromatin modifications to daughter cells. In this chapter, we summarize the current knowledge on the dynamics of epigenetic chromatin modifications during progression of the cell cycle....

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

NARCIS (Netherlands)

Kabat, P.; Feddes, R.A.

1995-01-01

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

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

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 ...

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

DEFF Research Database (Denmark)

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

2012-01-01

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

Water balance dynamics in the Nile Basin

Science.gov (United States)

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

2009-01-01

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

Dynamic combinatorial chemistry with diselenides and disulfides in water

DEFF Research Database (Denmark)

Rasmussen, Brian; Sørensen, Anne; Gotfredsen, Henrik

2014-01-01

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

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

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

Water Dynamics in the Hydration Shells of Biomolecules

Science.gov (United States)

2017-01-01

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

Spatio-temporal cell dynamics in tumour spheroid irradiation

International Nuclear Information System (INIS)

Kempf, H.; Bleicher, M.; Meyer-Hermann, M.; Kempf, H.; Bleicher, M.; Kempf, H.; Meyer-Hermann, M.

2010-01-01

Multicellular tumour spheroids are realistic in vitro systems in radiation research that integrate cell-cell interaction and cell cycle control by factors in the medium. The dynamic reaction inside a tumour spheroid triggered by radiation is not well understood. Of special interest is the amount of cell cycle synchronization which could be triggered by irradiation, since this would allow follow-up irradiations to exploit the increased sensitivity of certain cell cycle phases. In order to investigate these questions we need to support irradiation experiments with mathematical models. In this article a new model is introduced combining the dynamics of tumour growth and irradiation treatments. The tumour spheroid growth is modelled using an agent-based Delaunay/Voronoi hybrid model in which the cells are represented by weighted dynamic vertices. Cell properties like full cell cycle dynamics are included. In order to be able to distinguish between different cell reactions in response to irradiation quality we introduce a probabilistic model for damage dynamics. The overall cell survival from this model is in agreement with predictions from the linear-quadratic model. Our model can describe the growth of avascular tumour spheroids in agreement to experimental results. Using the probabilistic model for irradiation damage dynamics the classic 'four Rs' of radiotherapy can be studied in silico. We found a pronounced reactivation of the tumour spheroid in response to irradiation. A majority of the surviving cells is synchronized in their cell cycle progression after irradiation. The cell synchronization could be actively triggered and should be exploited in an advanced fractionation scheme. Thus it has been demonstrated that our model could be used to understand the dynamics of tumour growth after irradiation and to propose optimized fractionation schemes in cooperation with experimental investigations. (authors)

Slow Dynamics and Structure of Supercooled Water in Confinement

Directory of Open Access Journals (Sweden)

Gaia Camisasca

2017-04-01

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

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

Colon stem cell and crypt dynamics exposed by cell lineage reconstruction.

Directory of Open Access Journals (Sweden)

Yitzhak Reizel

2011-07-01

Full Text Available Stem cell dynamics in vivo are often being studied by lineage tracing methods. Our laboratory has previously developed a retrospective method for reconstructing cell lineage trees from somatic mutations accumulated in microsatellites. This method was applied here to explore different aspects of stem cell dynamics in the mouse colon without the use of stem cell markers. We first demonstrated the reliability of our method for the study of stem cells by confirming previously established facts, and then we addressed open questions. Our findings confirmed that colon crypts are monoclonal and that, throughout adulthood, the process of monoclonal conversion plays a major role in the maintenance of crypts. The absence of immortal strand mechanism in crypts stem cells was validated by the age-dependent accumulation of microsatellite mutations. In addition, we confirmed the positive correlation between physical and lineage proximity of crypts, by showing that the colon is separated into small domains that share a common ancestor. We gained new data demonstrating that colon epithelium is clustered separately from hematopoietic and other cell types, indicating that the colon is constituted of few progenitors and ruling out significant renewal of colonic epithelium from hematopoietic cells during adulthood. Overall, our study demonstrates the reliability of cell lineage reconstruction for the study of stem cell dynamics, and it further addresses open questions in colon stem cells. In addition, this method can be applied to study stem cell dynamics in other systems.

Three-Dimensional Optical Trapping for Cell Isolation Using Tapered Fiber Probe by Dynamic Chemical Etching

International Nuclear Information System (INIS)

Taguchi, K; Okada, J; Nomura, Y; Tamura, K

2012-01-01

In this paper, chemically etched fiber probe was proposed for laser trapping and manipulation of cells. We fabricated tapered fiber probe by dynamic chemical etching technique. Three-Dimensional optical trap of a yeast cell dispersed in water solution could be formed by the fiber tip with 17deg tip. Optical forces were sufficient to move the yeast cell for trapping and manipulation. From these experimental results, it was found that our proposed tapered fiber tip was a promising tool for cell isolation.

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

Directory of Open Access Journals (Sweden)

Nima Zorriasateyn

2005-09-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-07-01

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

In situ liquid water visualization in polymer electrolyte membrane fuel cells with high resolution synchrotron x-ray radiography

Energy Technology Data Exchange (ETDEWEB)

Chevalier, S.; Banerjee, R.; Lee, J.; Ge, N.; Lee, C.; Bazylak, A., E-mail: abazylak@mie.utoronto.ca [Dept. of Mechanical & Industrial Engineering, Faculty of Applied Science & Engineering, University of Toronto, Toronto, Ontario (Canada); Wysokinski, T. W.; Belev, G.; Webb, A.; Miller, D.; Zhu, N. [Canadian Light Source, Saskatoon, Saskatchewan (Canada); Tabuchi, Y.; Kotaka, T. [EV System Laboratory, Research Division 2, Nissan Motor Co., Ltd., Yokosuka, Kanagawa (Japan)

2016-07-27

In this work, we investigated the dominating properties of the porous materials that impact water dynamics in a polymer electrolyte membrane fuel cell (PEMFC). Visualizations of liquid water in an operating PEMFC were performed at the Canadian Light Source. A miniature fuel cell was specifically designed for X-ray imaging investigations, and an in-house image processing algorithm based on the Beer-Lambert law was developed to extract quantities of liquid water thicknesses (cm) from raw X-ray radiographs. The X-ray attenuation coefficient of water at 24 keV was measured with a calibration device to ensure accurate measurements of the liquid water thicknesses. From this experiment, the through plane distribution of the liquid water in the fuel cell was obtained.

In situ liquid water visualization in polymer electrolyte membrane fuel cells with high resolution synchrotron x-ray radiography

International Nuclear Information System (INIS)

Chevalier, S.; Banerjee, R.; Lee, J.; Ge, N.; Lee, C.; Bazylak, A.; Wysokinski, T. W.; Belev, G.; Webb, A.; Miller, D.; Zhu, N.; Tabuchi, Y.; Kotaka, T.

2016-01-01

In this work, we investigated the dominating properties of the porous materials that impact water dynamics in a polymer electrolyte membrane fuel cell (PEMFC). Visualizations of liquid water in an operating PEMFC were performed at the Canadian Light Source. A miniature fuel cell was specifically designed for X-ray imaging investigations, and an in-house image processing algorithm based on the Beer-Lambert law was developed to extract quantities of liquid water thicknesses (cm) from raw X-ray radiographs. The X-ray attenuation coefficient of water at 24 keV was measured with a calibration device to ensure accurate measurements of the liquid water thicknesses. From this experiment, the through plane distribution of the liquid water in the fuel cell was obtained.

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.

Strongly oxidizing perylene-3,4-dicarboximides for use in water oxidation photoelectrochemical cells

Energy Technology Data Exchange (ETDEWEB)

Lindquist, Rebecca J.; Phelan, Brian T.; Reynal, Anna; Margulies, Eric A.; Shoer, Leah E.; Durrant, James R.; Wasielewski, Michael R.

2016-01-01

Perylene-3,4-dicarboximide (PMI) based chromophores have demonstrated the ability to inject electrons into TiO2 for dye-sensitized solar cell applications and to accept electrons from metal complexes relevant to water oxidation, but they are nearly unexplored for use in photoelectrochemical cells (PECs) for solar fuels generation. A series of related PMIs with high oxidation potentials and carboxylate binding groups was synthesized and investigated for this purpose. Charge injection and recombination dynamics were measured using transient absorption (TA) spectroscopy on the picosecond to second timescales. The dynamics and electron injection yields were correlated with the PMI energetics and structures. Injection began in less than 1 ps for the dye with the best performance and a significant charge-separated state yield remained at long times. Finally, this chromophore was used to oxidize a covalently bound water oxidation precatalyst following electron injection into TiO2 to demonstrate the utility of the dyes for use in PECs.

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

Science.gov (United States)

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

2013-02-01

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

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

Science.gov (United States)

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

2013-02-01

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

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.

Characterizing dynamic hysteresis and fractal statistics of chaotic two-phase flow and application to fuel cells

International Nuclear Information System (INIS)

Burkholder, Michael B.; Litster, Shawn

2016-01-01

In this study, we analyze the stability of two-phase flow regimes and their transitions using chaotic and fractal statistics, and we report new measurements of dynamic two-phase pressure drop hysteresis that is related to flow regime stability and channel water content. Two-phase flow dynamics are relevant to a variety of real-world systems, and quantifying transient two-phase flow phenomena is important for efficient design. We recorded two-phase (air and water) pressure drops and flow images in a microchannel under both steady and transient conditions. Using Lyapunov exponents and Hurst exponents to characterize the steady-state pressure fluctuations, we develop a new, measurable regime identification criteria based on the dynamic stability of the two-phase pressure signal. We also applied a new experimental technique by continuously cycling the air flow rate to study dynamic hysteresis in two-phase pressure drops, which is separate from steady-state hysteresis and can be used to understand two-phase flow development time scales. Using recorded images of the two-phase flow, we show that the capacitive dynamic hysteresis is related to channel water content and flow regime stability. The mixed-wettability microchannel and in-channel water introduction used in this study simulate a polymer electrolyte fuel cell cathode air flow channel.

Characterizing dynamic hysteresis and fractal statistics of chaotic two-phase flow and application to fuel cells

Energy Technology Data Exchange (ETDEWEB)

Burkholder, Michael B.; Litster, Shawn, E-mail: litster@andrew.cmu.edu [Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213 (United States)

2016-05-15

In this study, we analyze the stability of two-phase flow regimes and their transitions using chaotic and fractal statistics, and we report new measurements of dynamic two-phase pressure drop hysteresis that is related to flow regime stability and channel water content. Two-phase flow dynamics are relevant to a variety of real-world systems, and quantifying transient two-phase flow phenomena is important for efficient design. We recorded two-phase (air and water) pressure drops and flow images in a microchannel under both steady and transient conditions. Using Lyapunov exponents and Hurst exponents to characterize the steady-state pressure fluctuations, we develop a new, measurable regime identification criteria based on the dynamic stability of the two-phase pressure signal. We also applied a new experimental technique by continuously cycling the air flow rate to study dynamic hysteresis in two-phase pressure drops, which is separate from steady-state hysteresis and can be used to understand two-phase flow development time scales. Using recorded images of the two-phase flow, we show that the capacitive dynamic hysteresis is related to channel water content and flow regime stability. The mixed-wettability microchannel and in-channel water introduction used in this study simulate a polymer electrolyte fuel cell cathode air flow channel.

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.

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).

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.

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.

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

International Nuclear Information System (INIS)

Li Hua; Zhang Lili; Yi Zhou

2014-01-01

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

Phase transitions and dynamics of bulk and interfacial water

International Nuclear Information System (INIS)

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

2010-01-01

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

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.

Regulation of Water in Plant Cells

Science.gov (United States)

Kowles, Richard V.

2010-01-01

Cell water relationships are important topics to be included in cell biology courses. Differences exist in the control of water relationships in plant cells relative to control in animal cells. One important reason for these differences is that turgor pressure is a consideration in plant cells. Diffusion and osmosis are the underlying factors…

Intact plant MRI for the study of cell water relations, membrane permeability, cell-to-cell and long distance water transport

NARCIS (Netherlands)

As, van H.

2007-01-01

Water content and hydraulic conductivity, including transport within cells, over membranes, cell-to-cell, and long-distance xylem and phloem transport, are strongly affected by plant water stress. By being able to measure these transport processes non-invasely in the intact plant situation in

Basics elements for modelling the dynamics of cell migration in cell culture

International Nuclear Information System (INIS)

FarIas, Ro; Vidal, Cs; Rapacioli, M; Flores, V

2007-01-01

This paper introduces some basic elements for modelling the dynamics of cell migration activity over a bi-dimensional substratum. A square matrix, representing the substratum, is implemented in order to generate virtual cells with an initial random uniform distribution, with the ability to freely move within the matrix and to interact with each others by mean of adhesive forces. Two different conditions were examined: A) cells can freely move and after contacting with another cell they both completely inhibit their migration; B) cells that come into contact have the ability to rotate respect to each other without losing their contacts and retaining the ability to move together but at a slower rate, being the decrease in the rate of movement proportional to the number of contacting cells. The dynamics of the migration process in these two conditions was evaluated by recording the evolution of several parameters as a function of time. Minor modifications in some parameters (mobility, intensity of cell-cell and cell-substratum adhesiveness) significantly change the dynamics and the final result of the virtual migrating cells

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

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

Science.gov (United States)

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

2012-04-01

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

Fuel cell water transport

Science.gov (United States)

Vanderborgh, Nicholas E.; Hedstrom, James C.

1990-01-01

The moisture content and temperature of hydrogen and oxygen gases is regulated throughout traverse of the gases in a fuel cell incorporating a solid polymer membrane. At least one of the gases traverses a first flow field adjacent the solid polymer membrane, where chemical reactions occur to generate an electrical current. A second flow field is located sequential with the first flow field and incorporates a membrane for effective water transport. A control fluid is then circulated adjacent the second membrane on the face opposite the fuel cell gas wherein moisture is either transported from the control fluid to humidify a fuel gas, e.g., hydrogen, or to the control fluid to prevent excess water buildup in the oxidizer gas, e.g., oxygen. Evaporation of water into the control gas and the control gas temperature act to control the fuel cell gas temperatures throughout the traverse of the fuel cell by the gases.

Dynamic water management of polymer electrolyte membrane fuel cells using intermittent RH control

KAUST Repository

Hussaini, I.S.

2010-06-01

A novel method of water management of polymer electrolyte membrane (PEM) fuel cells using intermittent humidification is presented in this study. The goal is to maintain the membrane close to full humidification, while eliminating channel flooding. The entire cycle is divided into four stages: saturation and de-saturation of the gas diffusion layer followed by de-hydration and hydration of membrane. By controlling the duration of dry and humid flows, it is shown that the cell voltage can be maintained within a narrow band. The technique is applied on experimental test cells using both plain and hydrophobic materials for the gas diffusion layer and an improvement in performance as compared to steady humidification is demonstrated. Duration of dry and humid flows is determined experimentally for several operating conditions. © 2010 Elsevier B.V. All rights reserved.

Water reactive hydrogen fuel cell power system

Science.gov (United States)

Wallace, Andrew P; Melack, John M; Lefenfeld, Michael

2014-01-21

A water reactive hydrogen fueled power system includes devices and methods to combine reactant fuel materials and aqueous solutions to generate hydrogen. The generated hydrogen is converted in a fuel cell to provide electricity. The water reactive hydrogen fueled power system includes a fuel cell, a water feed tray, and a fuel cartridge to generate power for portable power electronics. The removable fuel cartridge is encompassed by the water feed tray and fuel cell. The water feed tray is refillable with water by a user. The water is then transferred from the water feed tray into a fuel cartridge to generate hydrogen for the fuel cell which then produces power for the user.

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

Computational simulation of water transport in PEM fuel cells using an improved membrane model

International Nuclear Information System (INIS)

Cao, J.; Djilali, N.

2000-01-01

Computational models and simulation tools can provide valuable insight and guidance for design, performance optimization, and cost reduction of fuel cells. In proton-exchange membrane fuel cells it is particularly important to maintain appropriate water content and temperature in the electrolyte membrane. In this paper we describe a mathematical model for the membrane that takes into account the diffusion of water, the pressure variation, and the electro-osmotic drag in the membrane. Applying conservation laws for water and current and using an empirical relationship between electro-osmotic drag and water content, we obtain a transport equation for water molar concentration and derive a new equation for the electric potential that accounts for variable water content and is more accurate than the conventionally employed Laplace's equation does. The model is coupled with a computational fluid dynamics model for diffusive transport in the electrodes and convective transport in the reactant flow channels. Simulations for a two-dimensional cell are performed over nominal current densities ranging form i=0.1 A/cm≅ to 1.2 A/cm≅. The impact and importance of temperature and pressure non-uniformity, and of two-dimensionality are assessed and discussed. (author)

Dynamic imaging of cell-free and cell-associated viral capture in mature dendritic cells.

Science.gov (United States)

Izquierdo-Useros, Nuria; Esteban, Olga; Rodriguez-Plata, Maria T; Erkizia, Itziar; Prado, Julia G; Blanco, Julià; García-Parajo, Maria F; Martinez-Picado, Javier

2011-12-01

Dendritic cells (DCs) capture human immunodeficiency virus (HIV) through a non-fusogenic mechanism that enables viral transmission to CD4(+) T cells, contributing to in vivo viral dissemination. Although previous studies have provided important clues to cell-free viral capture by mature DCs (mDCs), dynamic and kinetic insight on this process is still missing. Here, we used three-dimensional video microscopy and single-particle tracking approaches to dynamically dissect both cell-free and cell-associated viral capture by living mDCs. We show that cell-free virus capture by mDCs operates through three sequential phases: virus binding through specific determinants expressed in the viral particle, polarized or directional movements toward concrete regions of the cell membrane and virus accumulation in a sac-like structure where trapped viral particles display a hindered diffusive behavior. Moreover, real-time imaging of cell-associated viral transfer to mDCs showed a similar dynamics to that exhibited by cell-free virus endocytosis leading to viral accumulation in compartments. However, cell-associated HIV type 1 transfer to mDCs was the most effective pathway, boosted throughout enhanced cellular contacts with infected CD4(+) T cells. Our results suggest that in lymphoid tissues, mDC viral uptake could occur either by encountering cell-free or cell-associated virus produced by infected cells generating the perfect scenario to promote HIV pathogenesis and impact disease progression. © 2011 John Wiley & Sons A/S.

Proton dynamics and the phase diagram of dense water ice.

Science.gov (United States)

Hernandez, J-A; Caracas, R

2018-06-07

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

Arnold Tongues in Cell Dynamics

Science.gov (United States)

Jensen, Mogens

In a recent work with Leo Kadanoff we studied the synchronization between an internal and an external frequency. One obtains a highly structured diagram with details that in essence are related to the difference between rational and irrational number. The synchronized regions appear as Arnold tongues that widen as the coupling between the frequencies increases. Such tongues have been observed in many physical systems, like in the Libchaber convective cell in the basement of the University of Chicago. In biological systems, where oscillators appear in in a broad variety, very little research on Arnold tongues has been performed. We discuss single cell oscillating dynamics triggered by an external cytokine signal. When this signal is overlaid by an oscillating variation, the two oscillators might couple leading to Arnold tongue diagram. When the tongues overlap, the cell dynamics can shift between the tongues eventually leading to a chaotic response. We quantify such switching in single cell experiments and in model systems based on Gillespie simulations. Kadanoff session.

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...

A Single-Cell Biochemistry Approach Reveals PAR Complex Dynamics during Cell Polarization.

Science.gov (United States)

Dickinson, Daniel J; Schwager, Francoise; Pintard, Lionel; Gotta, Monica; Goldstein, Bob

2017-08-21

Regulated protein-protein interactions are critical for cell signaling, differentiation, and development. For the study of dynamic regulation of protein interactions in vivo, there is a need for techniques that can yield time-resolved information and probe multiple protein binding partners simultaneously, using small amounts of starting material. Here we describe a single-cell protein interaction assay. Single-cell lysates are generated at defined time points and analyzed using single-molecule pull-down, yielding information about dynamic protein complex regulation in vivo. We established the utility of this approach by studying PAR polarity proteins, which mediate polarization of many animal cell types. We uncovered striking regulation of PAR complex composition and stoichiometry during Caenorhabditis elegans zygote polarization, which takes place in less than 20 min. PAR complex dynamics are linked to the cell cycle by Polo-like kinase 1 and govern the movement of PAR proteins to establish polarity. Our results demonstrate an approach to study dynamic biochemical events in vivo. Copyright © 2017 Elsevier Inc. All rights reserved.

Isotropic actomyosin dynamics promote organization of the apical cell cortex in epithelial cells.

Science.gov (United States)

Klingner, Christoph; Cherian, Anoop V; Fels, Johannes; Diesinger, Philipp M; Aufschnaiter, Roland; Maghelli, Nicola; Keil, Thomas; Beck, Gisela; Tolić-Nørrelykke, Iva M; Bathe, Mark; Wedlich-Soldner, Roland

2014-10-13

Although cortical actin plays an important role in cellular mechanics and morphogenesis, there is surprisingly little information on cortex organization at the apical surface of cells. In this paper, we characterize organization and dynamics of microvilli (MV) and a previously unappreciated actomyosin network at the apical surface of Madin-Darby canine kidney cells. In contrast to short and static MV in confluent cells, the apical surfaces of nonconfluent epithelial cells (ECs) form highly dynamic protrusions, which are often oriented along the plane of the membrane. These dynamic MV exhibit complex and spatially correlated reorganization, which is dependent on myosin II activity. Surprisingly, myosin II is organized into an extensive network of filaments spanning the entire apical membrane in nonconfluent ECs. Dynamic MV, myosin filaments, and their associated actin filaments form an interconnected, prestressed network. Interestingly, this network regulates lateral mobility of apical membrane probes such as integrins or epidermal growth factor receptors, suggesting that coordinated actomyosin dynamics contributes to apical cell membrane organization. © 2014 Klingner et al.

Functional dynamics of cell surface membrane proteins.

Science.gov (United States)

Nishida, Noritaka; Osawa, Masanori; Takeuchi, Koh; Imai, Shunsuke; Stampoulis, Pavlos; Kofuku, Yutaka; Ueda, Takumi; Shimada, Ichio

2014-04-01

Cell surface receptors are integral membrane proteins that receive external stimuli, and transmit signals across plasma membranes. In the conventional view of receptor activation, ligand binding to the extracellular side of the receptor induces conformational changes, which convert the structure of the receptor into an active conformation. However, recent NMR studies of cell surface membrane proteins have revealed that their structures are more dynamic than previously envisioned, and they fluctuate between multiple conformations in an equilibrium on various timescales. In addition, NMR analyses, along with biochemical and cell biological experiments indicated that such dynamical properties are critical for the proper functions of the receptors. In this review, we will describe several NMR studies that revealed direct linkage between the structural dynamics and the functions of the cell surface membrane proteins, such as G-protein coupled receptors (GPCRs), ion channels, membrane transporters, and cell adhesion molecules. Copyright © 2013 Elsevier Inc. All rights reserved.

3D Protein Dynamics in the Cell Nucleus.

Science.gov (United States)

Singh, Anand P; Galland, Rémi; Finch-Edmondson, Megan L; Grenci, Gianluca; Sibarita, Jean-Baptiste; Studer, Vincent; Viasnoff, Virgile; Saunders, Timothy E

2017-01-10

The three-dimensional (3D) architecture of the cell nucleus plays an important role in protein dynamics and in regulating gene expression. However, protein dynamics within the 3D nucleus are poorly understood. Here, we present, to our knowledge, a novel combination of 1) single-objective based light-sheet microscopy, 2) photoconvertible proteins, and 3) fluorescence correlation microscopy, to quantitatively measure 3D protein dynamics in the nucleus. We are able to acquire >3400 autocorrelation functions at multiple spatial positions within a nucleus, without significant photobleaching, allowing us to make reliable estimates of diffusion dynamics. Using this tool, we demonstrate spatial heterogeneity in Polymerase II dynamics in live U2OS cells. Further, we provide detailed measurements of human-Yes-associated protein diffusion dynamics in a human gastric cancer epithelial cell line. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Water dynamics in different biochar fractions.

Science.gov (United States)

Conte, Pellegrino; Nestle, Nikolaus

2015-09-01

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

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

Science.gov (United States)

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

2017-12-01

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

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

Science.gov (United States)

2018-01-01

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

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.

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

Science.gov (United States)

Pitman, Michael C; van Duin, Adri C T

2012-02-15

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

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

Science.gov (United States)

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

2016-01-21

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

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.

Diagnosis of renal cell cancer by dynamic MRI

International Nuclear Information System (INIS)

Togami, Izumi; Kitagawa, Takahiro; Katoh, Katsuya

1992-01-01

Dynamic MRI was performed in 15 cases (16 lesions) of renal cell cancer. The enhanced pattern of the tumor was mainly evaluated and findings were compared with these of dynamic CT and renal angiography. Enhanced patterns on dynamic MRI and dynamic CT were similar, but each phase on dynamic MRI tended to be prolonged compared with dynamic CT. Many hypervascular tumors on renal angiography had prominent enhancement in an early phase on dynamic MRI, but there was no prominent enhancement in cases with tumor thrombi in the renal vein or IVC. All hypovascular tumors were enhanced to some degree without exception on dynamic MRI. Dynamic MRI is considered to be useful for the evaluation of the characterization, especially vascularity, of renal cell cancer, but we should pay attention to the differential diagnosis from other tumor in atypical cases because its enhanced patterns are various on dynamic MRI. (author)

Protein dynamics in individual human cells: experiment and theory.

Directory of Open Access Journals (Sweden)

Ariel Aharon Cohen

Full Text Available A current challenge in biology is to understand the dynamics of protein circuits in living human cells. Can one define and test equations for the dynamics and variability of a protein over time? Here, we address this experimentally and theoretically, by means of accurate time-resolved measurements of endogenously tagged proteins in individual human cells. As a model system, we choose three stable proteins displaying cell-cycle-dependant dynamics. We find that protein accumulation with time per cell is quadratic for proteins with long mRNA life times and approximately linear for a protein with short mRNA lifetime. Both behaviors correspond to a classical model of transcription and translation. A stochastic model, in which genes slowly switch between ON and OFF states, captures measured cell-cell variability. The data suggests, in accordance with the model, that switching to the gene ON state is exponentially distributed and that the cell-cell distribution of protein levels can be approximated by a Gamma distribution throughout the cell cycle. These results suggest that relatively simple models may describe protein dynamics in individual human cells.

Dynamic model for a boiling water reactor

International Nuclear Information System (INIS)

Muscettola, M.

1963-07-01

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

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

Science.gov (United States)

Yagasaki, Takuma; Saito, Shinji

2009-09-15

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

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)

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

Water diffusion in cytoplasmic streaming in Elodea internodal cells under the effect of antimitotic agents.

Science.gov (United States)

Vorob'ev, Vladimir N; Anisimov, Alexander V; Dautova, Nailya R

2008-07-01

The translational displacement of the cytoplasmic water in Elodea stem cells resulting from protein motor activity was measured using the NMR method. A 24-h treatment with vincristine results in a reduction of the translational displacement of the cytoplasmic water. With a constant cytoplasmic streaming velocity, the dynamics of the translational displacement of the cytoplasmic water under the effect of taxol are characterized by a continuous increase at a concentration of 0.05 mM, and reaching a plateau at a concentration of 0.5 mM.

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

DEFF Research Database (Denmark)

Scheffler, Gregor Albrecht; Plagge, Rudolf

2008-01-01

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

The role of ice dynamics in shaping vegetation in flowing waters.

Science.gov (United States)

Lind, Lovisa; Nilsson, Christer; Polvi, Lina E; Weber, Christine

2014-11-01

Ice dynamics is an important factor affecting vegetation in high-altitude and high-latitude streams and rivers. During the last few decades, knowledge about ice in streams and rivers has increased significantly and a respectable body of literature is now available. Here we review the literature on how ice dynamics influence riparian and aquatic vegetation. Traditionally, plant ecologists have focused their studies on the summer period, largely ignoring the fact that processes during winter also impact vegetation dynamics. For example, the freeze-up period in early winter may result in extensive formation of underwater ice that can restructure the channel, obstruct flow, and cause flooding and thus formation of more ice. In midwinter, slow-flowing reaches develop a surface-ice cover that accumulates snow, protecting habitats under the ice from formation of underwater ice but also reducing underwater light, thus suppressing photosynthesis. Towards the end of winter, ice breaks up and moves downstream. During this transport, ice floes can jam up and cause floods and major erosion. The magnitudes of the floods and their erosive power mainly depend on the size of the watercourse, also resulting in different degrees of disturbance to the vegetation. Vegetation responds both physically and physiologically to ice dynamics. Physical action involves the erosive force of moving ice and damage caused by ground frost, whereas physiological effects - mostly cell damage - happen as a result of plants freezing into the ice. On a community level, large magnitudes of ice dynamics seem to favour species richness, but can be detrimental for individual plants. Human impacts, such as flow regulation, channelisation, agriculturalisation and water pollution have modified ice dynamics; further changes are expected as a result of current and predicted future climate change. Human impacts and climate change can both favour and disfavour riverine vegetation dynamics. Restoration of streams

Dynamic nano-imaging of label-free living cells using electron beam excitation-assisted optical microscope

Science.gov (United States)

Fukuta, Masahiro; Kanamori, Satoshi; Furukawa, Taichi; Nawa, Yasunori; Inami, Wataru; Lin, Sheng; Kawata, Yoshimasa; Terakawa, Susumu

2015-01-01

Optical microscopes are effective tools for cellular function analysis because biological cells can be observed non-destructively and non-invasively in the living state in either water or atmosphere condition. Label-free optical imaging technique such as phase-contrast microscopy has been analysed many cellular functions, and it is essential technology for bioscience field. However, the diffraction limit of light makes it is difficult to image nano-structures in a label-free living cell, for example the endoplasmic reticulum, the Golgi body and the localization of proteins. Here we demonstrate the dynamic imaging of a label-free cell with high spatial resolution by using an electron beam excitation-assisted optical (EXA) microscope. We observed the dynamic movement of the nucleus and nano-scale granules in living cells with better than 100 nm spatial resolution and a signal-to-noise ratio (SNR) around 10. Our results contribute to the development of cellular function analysis and open up new bioscience applications. PMID:26525841

Dynamic nano-imaging of label-free living cells using electron beam excitation-assisted optical microscope.

Science.gov (United States)

Fukuta, Masahiro; Kanamori, Satoshi; Furukawa, Taichi; Nawa, Yasunori; Inami, Wataru; Lin, Sheng; Kawata, Yoshimasa; Terakawa, Susumu

2015-11-03

Optical microscopes are effective tools for cellular function analysis because biological cells can be observed non-destructively and non-invasively in the living state in either water or atmosphere condition. Label-free optical imaging technique such as phase-contrast microscopy has been analysed many cellular functions, and it is essential technology for bioscience field. However, the diffraction limit of light makes it is difficult to image nano-structures in a label-free living cell, for example the endoplasmic reticulum, the Golgi body and the localization of proteins. Here we demonstrate the dynamic imaging of a label-free cell with high spatial resolution by using an electron beam excitation-assisted optical (EXA) microscope. We observed the dynamic movement of the nucleus and nano-scale granules in living cells with better than 100 nm spatial resolution and a signal-to-noise ratio (SNR) around 10. Our results contribute to the development of cellular function analysis and open up new bioscience applications.

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...

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.

Microbial Cell Dynamics Lab (MCDL)

Data.gov (United States)

Federal Laboratory Consortium — The Microbial Cell Dynamics Laboratory at PNNL enables scientists to study the molecular details of microbes under relevant environmental conditions. The MCDL seeks...

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.

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

Science.gov (United States)

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

2017-12-01

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

Cosolvent effect on the dynamics of water in aqueous binary mixtures

Science.gov (United States)

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

2018-04-01

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

Cell and tissue dynamics of olive endocarp sclerification vary according to water availability.

Science.gov (United States)

Hammami, Sofiene B M; Costagli, Giacomo; Rapoport, Hava F

2013-12-01

Endocarp developmental timing in drupe-type fruits, involving tissue expansion and sclerification processes, is increasingly used as marker for biological studies and crop management. In spite of its wide application, however, little is known regarding how these morphogenetic processes unfold or the factors that modify it. This study evaluates endocarp expansion and sclerification of olive (Olea europaea) fruits, used as an example of drupe-type fruits, from trees growing under different water regimes: full irrigated, deficit irrigated (moderate reduction of water availability) and rainfed (severe reduction of water availability). Fruits were sampled weekly until pit hardening, and fruit and endocarp areas were evaluated in histological preparations. An image analysis process was tested and adjusted to quantify sclerified area and distribution within the endocarp. Individual stone cells differentiated independently but distribution and timing indicated the overall coordination of endocarp tissue sclerification. Increase in sclerified area was initially gradual, accelerated abruptly the week prior to the end of endocarp expansion and then continued at an intermediate rate. These results suggest that the end of the expansion period is driven by sclerification and the morphogenetic signals involved act first on sclerification rather than endocarp size. Intensification of sclerification and the end of expansive growth occurred first with lowest water supply. Moderate and severe reductions in water availability proportionately decreased endocarp expansion and prolonged the sclerification, delaying the date of physically perceived hardening but not affecting the final degree of endocarp sclerification. © 2013 Scandinavian Plant Physiology Society.

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.

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 ...

Water droplet accumulation and motion in PEM (Proton Exchange Membrane) fuel cell mini-channels

International Nuclear Information System (INIS)

Carton, J.G.; Lawlor, V.; Olabi, A.G.; Hochenauer, C.; Zauner, G.

2012-01-01

Effective water management is one of the key strategies for improving low temperature PEM (Proton Exchange Membrane) fuel cell performance and durability. Phenomena such as membrane dehydration, catalyst layer flooding, mass transport and fluid flow regimes can be affected by the interaction, distribution and movement of water in flow plate channels. In this paper a literature review is completed in relation to PEM fuel cell water flooding. It is clear that droplet formation, movement and interaction with the GDL (Gas Diffusion Layer) have been studied extensively. However slug formation and droplet accumulation in the flow channels has not been analysed in detail. In this study, a CFD (Computational Fluid Dynamic) model and VOF (Volume of Fluid) method is used to simulate water droplet movement and slug formation in PEM fuel cell mini-channels. In addition, water slug visualisation is recorded in ex situ PEM fuel cell mini-channels. Observation and simulation results are discussed with relation to slug formation and the implications to PEM fuel cell performance. -- Highlights: ► Excess water in mini-channels from the collision and coalescence of droplets can directly form slugs in PEM fuel cells. ► Slugs can form at low flow rates so increasing the flow rate can reduce the size and frequency of slugs. ► One channel of a double serpentine mini-channel may become blocked due to the redistribution of airflow and pressure caused by slug formation. ► Correct GDL and mini-channel surface coatings are essential to reduce slug formation and stagnation. ► Having geometry changes (bends and steps) in the flow fields can disrupt slug movement and avoid channel blockages.

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

Indian Academy of Sciences (India)

Prakash

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

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.

Fly ash dynamics in soil-water systems

International Nuclear Information System (INIS)

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

1989-01-01

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

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

KAUST Repository

Yoon, Seyoon; Monteiro, Paulo J.M.

2013-01-01

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

Cell fate determination dynamics in bacteria

Science.gov (United States)

Kuchina, Anna; Espinar, Lorena; Cagatay, Tolga; Garcia-Ojalvo, Jordi; Suel, Gurol

2010-03-01

The fitness of an organism depends on many processes that serve the purpose to adapt to changing environment in a robust and coordinated fashion. One example of such process is cellular fate determination. In the presence of a variety of alternative responses each cell adopting a particular fate represents a ``choice'' that must be tightly regulated to ensure the best survival strategy for the population taking into account the broad range of possible environmental challenges. We investigated this problem in the model organism B.Subtilis which under stress conditions differentiates terminally into highly resistant spores or initiates an alternative transient state of competence. The dynamics underlying cell fate choice remains largely unknown. We utilize quantitative fluorescent microscopy to track the activities of genes involved in these responses on a single-cell level. We explored the importance of temporal interactions between competing cell fates by re- engineering the differentiation programs. I will discuss how the precise dynamics of cellular ``decision-making'' governed by the corresponding biological circuits may enable cells to adjust to diverse environments and determine survival.

Dynamical Adaptation in Terrorist Cells/Networks

DEFF Research Database (Denmark)

Hussain, Dil Muhammad Akbar; Ahmed, Zaki

2010-01-01

Typical terrorist cells/networks have dynamical structure as they evolve or adapt to changes which may occur due to capturing or killing of a member of the cell/network. Analytical measures in graph theory like degree centrality, betweenness and closeness centralities are very common and have long...

Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

DEFF Research Database (Denmark)

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

2009-01-01

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

Nonequilibrium population dynamics of phenotype conversion of cancer cells.

Directory of Open Access Journals (Sweden)

Joseph Xu Zhou

Full Text Available Tumorigenesis is a dynamic biological process that involves distinct cancer cell subpopulations proliferating at different rates and interconverting between them. In this paper we proposed a mathematical framework of population dynamics that considers both distinctive growth rates and intercellular transitions between cancer cell populations. Our mathematical framework showed that both growth and transition influence the ratio of cancer cell subpopulations but the latter is more significant. We derived the condition that different cancer cell types can maintain distinctive subpopulations and we also explain why there always exists a stable fixed ratio after cell sorting based on putative surface markers. The cell fraction ratio can be shifted by changing either the growth rates of the subpopulations (Darwinism selection or by environment-instructed transitions (Lamarckism induction. This insight can help us to understand the dynamics of the heterogeneity of cancer cells and lead us to new strategies to overcome cancer drug resistance.

VOF modelling of gas–liquid flow in PEM water electrolysis cell micro-channels

DEFF Research Database (Denmark)

Lafmejani, Saeed Sadeghi; Olesen, Anders Christian; Kær, Søren Knudsen

2017-01-01

In this study, the gaseliquid flow through an interdigitated anode flow field of a PEM water electrolysis cell (PEMEC) is analysed using a three-dimensional, transient, computational fluid dynamics (CFD) model. To account for two-phase flow, the volume of fluid (VOF) method in ANSYS Fluent 17...... of the channel. The model is capable of revealing effect of different bubble shapes/lengths in the outgoing channel. Shape and the sequence of the bubbles affect the water flow distribution in the ATL. The model presented in this work is the first step in the development of a comprehensive CFD model...

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

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

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

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

International Nuclear Information System (INIS)

Chopra, Manish; Choudhury, Niharendu

2014-01-01

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

Dynamic modeling and controllability analysis of an ethanol reformer for fuel cell application

Energy Technology Data Exchange (ETDEWEB)

Garcia, Vanesa M.; Serra, Maria; Riera, Jordi [Institut de Robotica i Informatica Industrial (CSIC-UPC), Llorens i Artigas 4-6, 08028 Barcelona (Spain); Lopez, Eduardo [Institut de Tecniques Energetiques, Universitat Politecnica de Catalunya, Diagonal 647, ed. ETSEIB, 08028 Barcelona (Spain); Planta Piloto de Ingenieria Quimica (CONICET-UNS), Camino de la Carrindanga km7, 8000 Bahia Blanca (Argentina); Llorca, Jordi [Institut de Tecniques Energetiques, Universitat Politecnica de Catalunya, Diagonal 647, ed. ETSEIB, 08028 Barcelona (Spain)

2010-09-15

This work presents a controllability analysis of a low temperature ethanol reformer based on a cobalt catalyst for fuel cell application. The study is based on a non-linear dynamic model of a reformer which operates in three separate stages: ethanol dehydrogenation to acetaldehyde and hydrogen, acetaldehyde steam reforming, and water-gas-shift reaction. The controllability analysis is focused on the rapid dynamics due to mass balances and is based on a linearization of the complex non-linear model of the reformer. RGA, CN and MRI analysis tools are applied to the linear model suggesting that a good performance can be obtained with decentralized control for frequencies up to 0.1 rad s{sup -1}. (author)

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.

A computational approach for inferring the cell wall properties that govern guard cell dynamics.

Science.gov (United States)

Woolfenden, Hugh C; Bourdais, Gildas; Kopischke, Michaela; Miedes, Eva; Molina, Antonio; Robatzek, Silke; Morris, Richard J

2017-10-01

Guard cells dynamically adjust their shape in order to regulate photosynthetic gas exchange, respiration rates and defend against pathogen entry. Cell shape changes are determined by the interplay of cell wall material properties and turgor pressure. To investigate this relationship between turgor pressure, cell wall properties and cell shape, we focused on kidney-shaped stomata and developed a biomechanical model of a guard cell pair. Treating the cell wall as a composite of the pectin-rich cell wall matrix embedded with cellulose microfibrils, we show that strong, circumferentially oriented fibres are critical for opening. We find that the opening dynamics are dictated by the mechanical stress response of the cell wall matrix, and as the turgor rises, the pectinaceous matrix stiffens. We validate these predictions with stomatal opening experiments in selected Arabidopsis cell wall mutants. Thus, using a computational framework that combines a 3D biomechanical model with parameter optimization, we demonstrate how to exploit subtle shape changes to infer cell wall material properties. Our findings reveal that proper stomatal dynamics are built on two key properties of the cell wall, namely anisotropy in the form of hoop reinforcement and strain stiffening. © 2017 The Authors The Plant Journal © 2017 John Wiley & Sons Ltd and Society for Experimental Biology.

Dynamic simulation of a fuel cell hybrid vehicle during the federal test procedure-75 driving cycle

International Nuclear Information System (INIS)

Kang, Sanggyu; Min, Kyoungdoug

2016-01-01

Highlights: • Development of a FCHV dynamic model. • Integration of a PEMFC system dynamic model with the electric vehicle model. • Investigation of the dynamic behavior of the FCEV and PEMFC system during FTP-75. • Capturing the dynamic correlation among components in PEMFC system during FTP-75. - Abstract: The dynamic behavior of a proton exchange membrane fuel cell (PEMFC) system is a crucial factor to ensure the safe and effective operation of fuel cell hybrid vehicles (FCHVs). Specifically, water and thermal management are critical to stabilize the performance of the PEMFC during severe load changes. In the present study, the FCHV dynamic model is developed. The dynamic model of the PEMFC system developed by Matlab–Simulink® is integrated into the electric vehicle model embedded in the Amesim®. The dynamic model of the PEMFC system is composed of a PEMFC stack, an air feeding system, and a thermal management system (TMS). The component models of PEMFC, a shell-and-tube gas-to-gas membrane humidifier, and a heat exchanger are validated via a comparison with the experimental data. The FCHV model is simulated during a federal test procedure (FTP)-75 driving cycle. One system configuration and control strategy is adopted to attain optimal water and thermal management in the PEMFC system. The vehicle speed obtained from the FCHV model aptly tracks the target velocity profile of the FTP-75 cycle within an error of ±0.5%. The dynamic behavior and correlation of each component in the PEMFC system is investigated. The mass and heat transfer in the PEMFC, a humidifier, and a heat exchanger are resolved to determine the species concentration and the temperature more accurately with discretization in the flow’s perpendicular direction. Discretization in the flow parallel direction of humidifier and heat exchanger model makes it possible to capture the distribution of the characteristics. The present model can be used to attain the optimization of the system

Intestinal Stem Cell Dynamics: A Story of Mice and Humans.

Science.gov (United States)

Hodder, Michael C; Flanagan, Dustin J; Sansom, Owen J

2018-06-01

Stem cell dynamics define the probability of accumulating mutations within the intestinal epithelium. In this issue of Cell Stem Cell, Nicholson et al. (2018) report that human intestinal stem cell dynamics differ significantly from those of mice and establish that oncogenic mutations are more likely to expand; therefore, "normal" epithelium may carry multiple mutations. Copyright © 2018 Elsevier Inc. All rights reserved.

Cell mass and cell cycle dynamics of an asynchronous budding yeast population

DEFF Research Database (Denmark)

Lencastre Fernandes, Rita; Carlquist, Magnus; Lundin, Luisa

2013-01-01

of model predictions for cell property distributions against experimental data is scarce. This study focuses on the experimental and mathematical description of the dynamics of cell size and cell cycle position distributions, of a population of Saccharomyces cerevisiae, in response to the substrate...

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.

Cell dynamic morphology classification using deep convolutional neural networks.

Science.gov (United States)

Li, Heng; Pang, Fengqian; Shi, Yonggang; Liu, Zhiwen

2018-05-15

Cell morphology is often used as a proxy measurement of cell status to understand cell physiology. Hence, interpretation of cell dynamic morphology is a meaningful task in biomedical research. Inspired by the recent success of deep learning, we here explore the application of convolutional neural networks (CNNs) to cell dynamic morphology classification. An innovative strategy for the implementation of CNNs is introduced in this study. Mouse lymphocytes were collected to observe the dynamic morphology, and two datasets were thus set up to investigate the performances of CNNs. Considering the installation of deep learning, the classification problem was simplified from video data to image data, and was then solved by CNNs in a self-taught manner with the generated image data. CNNs were separately performed in three installation scenarios and compared with existing methods. Experimental results demonstrated the potential of CNNs in cell dynamic morphology classification, and validated the effectiveness of the proposed strategy. CNNs were successfully applied to the classification problem, and outperformed the existing methods in the classification accuracy. For the installation of CNNs, transfer learning was proved to be a promising scheme. © 2018 International Society for Advancement of Cytometry. © 2018 International Society for Advancement of Cytometry.

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

Quantitative analysis of impact measurements using dynamic load cells

Directory of Open Access Journals (Sweden)

Brent J. Maranzano

2016-03-01

Full Text Available A mathematical model is used to estimate material properties from a short duration transient impact force measured by dropping spheres onto rectangular coupons fixed to a dynamic load cell. The contact stress between the dynamic load cell surface and the projectile are modeled using Hertzian contact mechanics. Due to the short impact time relative to the load cell dynamics, an additional Kelvin–Voigt element is included in the model to account for the finite response time of the piezoelectric crystal. Calculations with and without the Kelvin–Voigt element are compared to experimental data collected from combinations of polymeric spheres and polymeric and metallic surfaces. The results illustrate that the inclusion of the Kelvin–Voigt element qualitatively captures the post impact resonance and non-linear behavior of the load cell signal and quantitatively improves the estimation of the Young's elastic modulus and Poisson's ratio. Mathematically, the additional KV element couples one additional differential equation to the Hertzian spring-dashpot equation. The model can be numerically integrated in seconds using standard numerical techniques allowing for its use as a rapid technique for the estimation of material properties. Keywords: Young's modulus, Poisson's ratio, Dynamic load cell

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.

Cell-substrate impedance fluctuations of single amoeboid cells encode cell-shape and adhesion dynamics.

Science.gov (United States)

Leonhardt, Helmar; Gerhardt, Matthias; Höppner, Nadine; Krüger, Kirsten; Tarantola, Marco; Beta, Carsten

2016-01-01

We show systematic electrical impedance measurements of single motile cells on microelectrodes. Wild-type cells and mutant strains were studied that differ in their cell-substrate adhesion strength. We recorded the projected cell area by time-lapse microscopy and observed irregular oscillations of the cell shape. These oscillations were correlated with long-term variations in the impedance signal. Superposed to these long-term trends, we observed fluctuations in the impedance signal. Their magnitude clearly correlated with the adhesion strength, suggesting that strongly adherent cells display more dynamic cell-substrate interactions.

Cell-substrate impedance fluctuations of single amoeboid cells encode cell-shape and adhesion dynamics

Science.gov (United States)

Leonhardt, Helmar; Gerhardt, Matthias; Höppner, Nadine; Krüger, Kirsten; Tarantola, Marco; Beta, Carsten

2016-01-01

We show systematic electrical impedance measurements of single motile cells on microelectrodes. Wild-type cells and mutant strains were studied that differ in their cell-substrate adhesion strength. We recorded the projected cell area by time-lapse microscopy and observed irregular oscillations of the cell shape. These oscillations were correlated with long-term variations in the impedance signal. Superposed to these long-term trends, we observed fluctuations in the impedance signal. Their magnitude clearly correlated with the adhesion strength, suggesting that strongly adherent cells display more dynamic cell-substrate interactions.

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....

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

Science.gov (United States)

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

2013-01-01

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

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

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.

Dynamics of the cell-cycle network under genome-rewiring perturbations

International Nuclear Information System (INIS)

Katzir, Yair; Elhanati, Yuval; Braun, Erez; Averbukh, Inna

2013-01-01

The cell-cycle progression is regulated by a specific network enabling its ordered dynamics. Recent experiments supported by computational models have shown that a core of genes ensures this robust cycle dynamics. However, much less is known about the direct interaction of the cell-cycle regulators with genes outside of the cell-cycle network, in particular those of the metabolic system. Following our recent experimental work, we present here a model focusing on the dynamics of the cell-cycle core network under rewiring perturbations. Rewiring is achieved by placing an essential metabolic gene exclusively under the regulation of a cell-cycle's promoter, forcing the cell-cycle network to function under a multitasking challenging condition; operating in parallel the cell-cycle progression and a metabolic essential gene. Our model relies on simple rate equations that capture the dynamics of the relevant protein–DNA and protein–protein interactions, while making a clear distinction between these two different types of processes. In particular, we treat the cell-cycle transcription factors as limited ‘resources’ and focus on the redistribution of resources in the network during its dynamics. This elucidates the sensitivity of its various nodes to rewiring interactions. The basic model produces the correct cycle dynamics for a wide range of parameters. The simplicity of the model enables us to study the interface between the cell-cycle regulation and other cellular processes. Rewiring a promoter of the network to regulate a foreign gene, forces a multitasking regulatory load. The higher the load on the promoter, the longer is the cell-cycle period. Moreover, in agreement with our experimental results, the model shows that different nodes of the network exhibit variable susceptibilities to the rewiring perturbations. Our model suggests that the topology of the cell-cycle core network ensures its plasticity and flexible interface with other cellular processes

Development of Less Water-Dependent Radiation Grafted Proton Exchange Membranes for Fuel Cells

Energy Technology Data Exchange (ETDEWEB)

Nasef, M M; Ahmad, A; Saidi, H; Dahlan, K Z.M. [Institute of Hydrogen Economy, Energy Research Alliance (ERA), International Campus, Univeristi Teknologi Malaysia, Jalan Semarak, Kuala Lumpur (Malaysia); Radiation Processing Division, Malaysian Nuclear Agency, Bangi, Kajang (Malaysia)

2012-09-15

The aim of these studies was the development of proton exchange membranes for polymer electrolyte membrane (PEM) fuel cell operated above 100{sup o}C, in order to obtain less water dependent, high quality and cheap electrolyte membrane. Sulfonic acid membranes were prepared by radiation induced grafting (RIG) of sodium styrene sulfonate (SSS) onto electron beam (EB) irradiated poly(vinylidene fluoride) (PVDF) films in a single step reaction for the first time using synergetic effect of acid addition to grafting mixture under various grafting conditions. The fuel cell related properties of the membranes were evaluated and the in situ performance was tested in a single H{sub 2}/O{sub 2} fuel cell under dynamic conditions and compared with a similar sulfonated polystyrene PVDF membrane obtained by two-step conventional RIG method i.e. grafting of styrene and subsequent sulfonation. The newly obtained membrane (degree of grafting, G% = 53) showed an improved performance and higher stability together with a cost reduction mainly as a result of elimination of sulfonation reaction. Acid-base composite membranes were also studied. EB pre-irradiated poly(ethylene-co-tetrafluoroethylene) (ETFE) films were grafted with N-vinyl pyridine (NVP). The effects of monomer concentration, dose, reaction time, film thickness, temperature and film storage time on G% were investigated. The membranes were subsequently doped with phosphoric acid under controlled condition. The proton conductivity of these membranes was investigated under low water conditions in correlation with the variation in G% and temperature (30-130{sup o}C). The performance of 34 and 49% grafted and doped membranes was tested in a single fuel cell at 130{sup o}C under dynamic conditions with 146 and 127 mW/cm{sup 2} power densities. The polarization, power density characteristics and the initial stability of the membrane showed a promising electrolyte candidate for fuel cell operation above 100 deg. C. (author)

Water transport in gas diffusion media for PEM fuel cells. Experimental and numerical investigation

Energy Technology Data Exchange (ETDEWEB)

Roth, Joerg

2010-08-20

micro porous layered gas diffusion media arrangements were tested. The dynamic aspects of fuel cell operation are addressed by 2D investigation. The achieved spatial resolutions are 625 {mu}m by 313 {mu}m by 20 {mu}m voxel sizes at a temporal resolution of 2 hrs in 3D, while the spatial 2D resolution is 313 {mu}m by 20 {mu}m at a temporal resolution of 1 min. It is found that the state-of-the-art NMR experiment interferes strongly with fuel cell operation. The operating conditions are limited to near room temperatures ({<=} 50 C), low current densities ({approx} 0.1 A/cm{sup 2}) and electrically relatively low conductive gas diffusion media (SGL 21AA). Under such conditions, the findings of the 3D visualisation experiment reveals a high water saturation in the cathode diffusion medium close to the interface with the membrane and at the interfaces with the rib. The saturation stays low in the centre of the diffusion medium at the cathode side. Where the cathode diffusion medium faces a channel, the water saturation is high only at the membrane interface. This result, as well as the finding of the dynamic 2D visualisation indicating that the water transport is temporally discontinuous, are in agreement with the major finding of the ex-situ permeation experiment. It is found in the permeation experiment that the conditions of the interfaces of a thin porous material like the gas diffusion medium are more dominant on the liquid water transport than the bulk properties, especially if a dry low-pressure boundary exists. This is also indicated by the free surface modelling. The work suggests that the classical macroscopic water transport model, based on Darcy's law, is not able to describe water transport in fuel cell gas diffusion media satisfyingly for dry boundary conditions, or in cases where transient phenomena become important. The numerical free surface modelling has the potential to be a useful tool to describe water transport in thin, hydrophobic, partially

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.

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

DEFF Research Database (Denmark)

Davidsen, Claus; Liu, Suxia; Mo, Xingguo

2015-01-01

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

Dynamics of Bacterial and Fungal Communities during the Outbreak and Decline of an Algal Bloom in a Drinking Water Reservoir

Directory of Open Access Journals (Sweden)

Haihan Zhang

2018-02-01

Full Text Available The microbial communities associated with algal blooms play a pivotal role in organic carbon, nitrogen and phosphorus cycling in freshwater ecosystems. However, there have been few studies focused on unveiling the dynamics of bacterial and fungal communities during the outbreak and decline of algal blooms in drinking water reservoirs. To address this issue, the compositions of bacterial and fungal communities were assessed in the Zhoucun drinking water reservoir using 16S rRNA and internal transcribed spacer (ITS gene Illumina MiSeq sequencing techniques. The results showed the algal bloom was dominated by Synechococcus, Microcystis, and Prochlorothrix. The bloom was characterized by a steady decrease of total phosphorus (TP from the outbreak to the decline period (p < 0.05 while Fe concentration increased sharply during the decline period (p < 0.05. The highest algal biomass and cell concentrations observed during the bloom were 51.7 mg/L and 1.9×108 cell/L, respectively. The cell concentration was positively correlated with CODMn (r = 0.89, p = 0.02. Illumina Miseq sequencing showed that algal bloom altered the water bacterial and fungal community structure. During the bloom, the dominant bacterial genus were Acinetobacter sp., Limnobacter sp., Synechococcus sp., and Roseomonas sp. The relative size of the fungal community also changed with algal bloom and its composition mainly contained Ascomycota, Basidiomycota and Chytridiomycota. Heat map profiling indicated that algal bloom had a more consistent effect upon fungal communities at genus level. Redundancy analysis (RDA also demonstrated that the structure of water bacterial communities was significantly correlated to conductivity and ammonia nitrogen. Meanwhile, water temperature, Fe and ammonia nitrogen drive the dynamics of water fungal communities. The results from this work suggested that water bacterial and fungal communities changed significantly during the outbreak and decline of

Human T Cell Memory: A Dynamic View

Directory of Open Access Journals (Sweden)

Derek C. Macallan

2017-02-01

Full Text Available Long-term T cell-mediated protection depends upon the formation of a pool of memory cells to protect against future pathogen challenge. In this review we argue that looking at T cell memory from a dynamic viewpoint can help in understanding how memory populations are maintained following pathogen exposure or vaccination. For example, a dynamic view resolves the apparent paradox between the relatively short lifespans of individual memory cells and very long-lived immunological memory by focussing on the persistence of clonal populations, rather than individual cells. Clonal survival is achieved by balancing proliferation, death and differentiation rates within and between identifiable phenotypic pools; such pools correspond broadly to sequential stages in the linear differentiation pathway. Each pool has its own characteristic kinetics, but only when considered as a population; single cells exhibit considerable heterogeneity. In humans, we tend to concentrate on circulating cells, but memory T cells in non-lymphoid tissues and bone marrow are increasingly recognised as critical for immune defence; their kinetics, however, remain largely unexplored. Considering vaccination from this viewpoint shifts the focus from the size of the primary response to the survival of the clone and enables identification of critical system pinch-points and opportunities to improve vaccine efficacy.

Magneto-responsive liquid crystalline elastomer nanocomposites as potential candidates for dynamic cell culture substrates

Energy Technology Data Exchange (ETDEWEB)

Herrera-Posada, Stephany; Mora-Navarro, Camilo; Ortiz-Bermudez, Patricia; Torres-Lugo, Madeline [Department of Chemical Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico); McElhinny, Kyle M.; Evans, Paul G. [Department of Materials Science and Engineering, 1509 University Avenue, University of Wisconsin-Madison, WI 53706 (United States); Calcagno, Barbara O. [Department of General Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico); Acevedo, Aldo, E-mail: aldo.acevedo@upr.edu [Department of Chemical Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico)

2016-08-01

Recently, liquid crystalline elastomers (LCEs) have been proposed as active substrates for cell culture due to their potential to attach and orient cells, and impose dynamic mechanical signals through the application of external stimuli. In this report, the preparation of anisotropic and oriented nematic magnetic-sensitized LCEs with iron oxide nanoparticles, and the evaluation of the effect of particle addition at low concentrations on the resultant structural, thermal, thermo-mechanical, and mechanical properties is presented. Phase transformations produced by heating in alternating magnetic fields were investigated in LCEs in contact with air, water, and a common liquid cell culture medium was also evaluated. The inclusion of nanoparticles into the elastomers displaced the nematic-to-isotropic phase transition, without affecting the nematic structure as evidenced by similar values of the order parameter, while reducing the maximum thermomechanical deformations. Remote and reversible deformations of the magnetic LCEs were achieved through the application of alternating magnetic fields, which induces the nematic–isotropic phase transition through nanoparticle heat generation. Formulation parameters can be modified to allow for remote actuation at values closer to the human physiological temperature range and within the range of deformations that can affect the cellular behavior of fibroblasts. Finally, a collagen surface treatment was performed to improve compatibility with NIH-3T3 fibroblast cultures, which enabled the attachment and proliferation of fibroblasts on substrates with and without magnetic particles under quiescent conditions. The LCEs developed in this work, which are able to deform and experience stress changes by remote contact-less magnetic stimulation, may allow for further studies on the effect of substrate morphology changes and dynamic mechanical properties during in vitro cell culture. - Highlights: • Magnetic LCE nanocomposites were

Magneto-responsive liquid crystalline elastomer nanocomposites as potential candidates for dynamic cell culture substrates

International Nuclear Information System (INIS)

Herrera-Posada, Stephany; Mora-Navarro, Camilo; Ortiz-Bermudez, Patricia; Torres-Lugo, Madeline; McElhinny, Kyle M.; Evans, Paul G.; Calcagno, Barbara O.; Acevedo, Aldo

2016-01-01

Recently, liquid crystalline elastomers (LCEs) have been proposed as active substrates for cell culture due to their potential to attach and orient cells, and impose dynamic mechanical signals through the application of external stimuli. In this report, the preparation of anisotropic and oriented nematic magnetic-sensitized LCEs with iron oxide nanoparticles, and the evaluation of the effect of particle addition at low concentrations on the resultant structural, thermal, thermo-mechanical, and mechanical properties is presented. Phase transformations produced by heating in alternating magnetic fields were investigated in LCEs in contact with air, water, and a common liquid cell culture medium was also evaluated. The inclusion of nanoparticles into the elastomers displaced the nematic-to-isotropic phase transition, without affecting the nematic structure as evidenced by similar values of the order parameter, while reducing the maximum thermomechanical deformations. Remote and reversible deformations of the magnetic LCEs were achieved through the application of alternating magnetic fields, which induces the nematic–isotropic phase transition through nanoparticle heat generation. Formulation parameters can be modified to allow for remote actuation at values closer to the human physiological temperature range and within the range of deformations that can affect the cellular behavior of fibroblasts. Finally, a collagen surface treatment was performed to improve compatibility with NIH-3T3 fibroblast cultures, which enabled the attachment and proliferation of fibroblasts on substrates with and without magnetic particles under quiescent conditions. The LCEs developed in this work, which are able to deform and experience stress changes by remote contact-less magnetic stimulation, may allow for further studies on the effect of substrate morphology changes and dynamic mechanical properties during in vitro cell culture. - Highlights: • Magnetic LCE nanocomposites were

Vacuolar and cytoskeletal dynamics during elicitor-induced programmed cell death in tobacco BY-2 cells.

Science.gov (United States)

Higaki, Takumi; Kadota, Yasuhiro; Goh, Tatsuaki; Hayashi, Teruyuki; Kutsuna, Natsumaro; Sano, Toshio; Hasezawa, Seiichiro; Kuchitsu, Kazuyuki

2008-09-01

Responses of plant cells to environmental stresses often involve morphological changes, differentiation and redistribution of various organelles and cytoskeletal network. Tobacco BY-2 cells provide excellent model system for in vivo imaging of these intracellular events. Treatment of the cell cycle-synchronized BY-2 cells with a proteinaceous oomycete elicitor, cryptogein, induces highly synchronous programmed cell death (PCD) and provide a model system to characterize vacuolar and cytoskeletal dynamics during the PCD. Sequential observation revealed dynamic reorganization of the vacuole and actin microfilaments during the execution of the PCD. We further characterized the effects cryptogein on mitotic microtubule organization in cell cycle-synchronized cells. Cryptogein treatment at S phase inhibited formation of the preprophase band, a cortical microtubule band that predicts the cell division site. Cortical microtubules kept their random orientation till their disruption that gradually occurred during the execution of the PCD twelve hours after the cryptogein treatment. Possible molecular mechanisms and physiological roles of the dynamic behavior of the organelles and cytoskeletal network in the pathogenic signal-induced PCD are discussed.

PORTABLE PEM FUEL CELL SYSTEM: WATER AND HEAT MANAGEMENT

Directory of Open Access Journals (Sweden)

SITI NAJIBAH ABD RAHMAN

2016-07-01

Full Text Available Portable polymer electrolyte membrane (PEM fuel cell power generator is a PEM fuel cell application that is used as an external charger to supply the demand for high energy. Different environments at various ambient temperatures and humidity levels affect the performance of PEM fuel cell power generators. Thermal and water management in portable PEM fuel cells are a critical technical barrier for the commercialization of this technology. The size and weight of the portable PEM fuel cells used for thermal and water management systems that determine the performance of portable PEM fuel cells also need to be considered. The main objective of this paper review was to determine the importance of water and thermal management systems in portable PEM fuel cells. Additionally, this review investigated heat transfer and water transport in PEM fuel cells. Given that portable PEM fuel cells with different powers require different thermal and water management systems, this review also discussed and compared management systems for low-, medium-, and high-power portable PEM fuel cells.

Water Tunnel Studies of Dynamic Wing Flap Effects

Science.gov (United States)

2016-06-01

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

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.

Dynamic Thermal Model And Control Of A Pem Fuel Cell System

DEFF Research Database (Denmark)

Liso, Vincenzo; Nielsen, Mads Pagh

2013-01-01

the fuel cell system. A PID temperature control is implemented to study the effect of stack temperature on settling times of other variables such as stack voltage, air flow rate, oxygen excess ratio and net power of the stack. The model allows an assessment of the effect of operating parameters (stack...... power output, cooling water flow rate, air flow rate, and environmental temperature) and parameter interactions on the system thermal performance. The model represents a useful tool to determine the operating temperatures of the various components of the thermal system, and thus to fully assess......A lumped parameter dynamic model is developed for predicting the stack performance, temperatures of the exit reactant gases and coolant liquid outlet in a proton-exchange membrane fuel cell (PEMFC) system. The air compressor, humidifier and cooling heat exchanger models are integrated to study...

High-frequency microrheology reveals cytoskeleton dynamics in living cells

Science.gov (United States)

Rigato, Annafrancesca; Miyagi, Atsushi; Scheuring, Simon; Rico, Felix

2017-08-01

Living cells are viscoelastic materials, dominated by an elastic response on timescales longer than a millisecond. On shorter timescales, the dynamics of individual cytoskeleton filaments are expected to emerge, but active microrheology measurements on cells accessing this regime are scarce. Here, we develop high-frequency microrheology experiments to probe the viscoelastic response of living cells from 1 Hz to 100 kHz. We report the viscoelasticity of different cell types under cytoskeletal drug treatments. On previously inaccessible short timescales, cells exhibit rich viscoelastic responses that depend on the state of the cytoskeleton. Benign and malignant cancer cells revealed remarkably different scaling laws at high frequencies, providing a unique mechanical fingerprint. Microrheology over a wide dynamic range--up to the frequency characterizing the molecular components--provides a mechanistic understanding of cell mechanics.

Phosphorylation site dynamics of early T-cell receptor signaling

DEFF Research Database (Denmark)

Chylek, Lily A; Akimov, Vyacheslav; Dengjel, Jörn

2014-01-01

In adaptive immune responses, T-cell receptor (TCR) signaling impacts multiple cellular processes and results in T-cell differentiation, proliferation, and cytokine production. Although individual protein-protein interactions and phosphorylation events have been studied extensively, we lack...... that diverse dynamic patterns emerge within seconds. We detected phosphorylation dynamics as early as 5 s and observed widespread regulation of key TCR signaling proteins by 30 s. Development of a computational model pointed to the presence of novel regulatory mechanisms controlling phosphorylation of sites...... a systems-level understanding of how these components cooperate to control signaling dynamics, especially during the crucial first seconds of stimulation. Here, we used quantitative proteomics to characterize reshaping of the T-cell phosphoproteome in response to TCR/CD28 co-stimulation, and found...

Experimental investigation on the dynamic performance of a hybrid PEM fuel cell/battery system for lightweight electric vehicle application

International Nuclear Information System (INIS)

Tang, Yong; Yuan, Wei; Pan, Minqiang; Wan, Zhenping

2011-01-01

A hybrid system combining a 2 kW air-blowing proton exchange membrane fuel cell (PEMFC) stack and a lead-acid battery pack is developed for a lightweight cruising vehicle. The dynamic performances of this PEMFC system with and without the assistance of the batteries are systematically investigated in a series of laboratory and road tests. The stack current and voltage have timely dynamic responses to the load variations. Particularly, the current overshoot and voltage undershoot both happen during the step-up load tests. These phenomena are closely related to the charge double-layer effect and the mass transfer mechanisms such as the water and gas transport and distribution in the fuel cell. When the external load is beyond the range of the fuel cell system, the battery immediately participates in power output with a higher transient discharging current especially in the accelerating and climbing processes. The DC-DC converter exhibits a satisfying performance in adaptive modulation. It helps rectify the voltage output in a rigid manner and prevent the fuel cell system from being overloaded. The dynamic responses of other operating parameters such as the anodic operating pressure and the inlet and outlet temperatures are also investigated. The results show that such a hybrid system is able to dynamically satisfy the vehicular power demand.

Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

Energy Technology Data Exchange (ETDEWEB)

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

1994-12-31

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

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

Endurance test and evaluation of alkaline water electrolysis cells

Science.gov (United States)

Burke, K. A.; Schubert, F. H.

1981-01-01

Utilization in the development of multi-kW low orbit power systems is discussed. The following technological developments of alkaline water electrolysis cells for space power application were demonstrated: (1) four 92.9 cm2 single water electrolysis cells, two using LST's advanced anodes and two using LST's super anodes; (2) four single cell endurance test stands for life testing of alkaline water electrolyte cells; (3) the solid performance of the advanced electrode and 355 K; (4) the breakthrough performance of the super electrode; (5) the four single cells for over 5,000 hours each significant cell deterioration or cell failure. It is concluded that the static feed water electrolysis concept is reliable and due to the inherent simplicity of the passive water feed mechanism coupled with the use of alkaline electrolyte has greater potential for regenerative fuel cell system applications than alternative electrolyzers. A rise in cell voltage occur after 2,000-3,000 hours which was attributed to deflection of the polysulfone end plates due to creepage of the thermoplastic. More end plate support was added, and the performance of the cells was restored to the initial performance level.

Effect of water table dynamics on land surface hydrologic memory

Science.gov (United States)

Lo, Min-Hui; Famiglietti, James S.

2010-11-01

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

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.

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.

Analysis of Dynamic Characteristics of Water Injection Pump

Energy Technology Data Exchange (ETDEWEB)

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

2013-12-15

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

Hydro-dynamic damping theory in flowing water

Science.gov (United States)

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

2014-03-01

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

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

Relation Between the Cell Volume and the Cell Cycle Dynamics in Mammalian cell

International Nuclear Information System (INIS)

Magno, A.C.G.; Oliveira, I.L.; Hauck, J.V.S.

2016-01-01

The main goal of this work is to add and analyze an equation that represents the volume in a dynamical model of the mammalian cell cycle proposed by Gérard and Goldbeter (2011) [1]. The cell division occurs when the cyclinB/Cdkl complex is totally degraded (Tyson and Novak, 2011)[2] and it reaches a minimum value. At this point, the cell is divided into two newborn daughter cells and each one will contain the half of the cytoplasmic content of the mother cell. The equations of our base model are only valid if the cell volume, where the reactions occur, is constant. Whether the cell volume is not constant, that is, the rate of change of its volume with respect to time is explicitly taken into account in the mathematical model, then the equations of the original model are no longer valid. Therefore, every equations were modified from the mass conservation principle for considering a volume that changes with time. Through this approach, the cell volume affects all model variables. Two different dynamic simulation methods were accomplished: deterministic and stochastic. In the stochastic simulation, the volume affects every model's parameters which have molar unit, whereas in the deterministic one, it is incorporated into the differential equations. In deterministic simulation, the biochemical species may be in concentration units, while in stochastic simulation such species must be converted to number of molecules which are directly proportional to the cell volume. In an effort to understand the influence of the new equation a stability analysis was performed. This elucidates how the growth factor impacts the stability of the model's limit cycles. In conclusion, a more precise model, in comparison to the base model, was created for the cell cycle as it now takes into consideration the cell volume variation (paper)

Cavitation in confined water: ultra-fast bubble dynamics

Science.gov (United States)

Vincent, Olivier; Marmottant, Philippe

2012-02-01

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

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

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.

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.

A dynamical model for plant cell wall architecture formation.

NARCIS (Netherlands)

Mulder, B.M.; Emons, A.M.C.

2001-01-01

We discuss a dynamical mathematical model to explain cell wall architecture in plant cells. The highly regular textures observed in cell walls reflect the spatial organisation of the cellulose microfibrils (CMFs), the most important structural component of cell walls. Based on a geometrical theory

Pore-Network Modeling of Water and Vapor Transport in the Micro Porous Layer and Gas Diffusion Layer of a Polymer Electrolyte Fuel Cell

NARCIS (Netherlands)

Qin, C.; Hassanizadeh, S.M.; van Oosterhout, L.M.

2016-01-01

In the cathode side of a polymer electrolyte fuel cell (PEFC), a micro porous layer (MPL) added between the catalyst layer (CL) and the gas diffusion layer (GDL) plays an important role in water management. In this work, by using both quasi-static and dynamic pore-network models, water and vapor

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.

Real-time measurement of dynamic structure for Pd-D system in heavy-water electrolysis cell

International Nuclear Information System (INIS)

Wang Jun; Zeng Xianxin; Yang Jilian; Zhang Baisheng; Ruan Jinghui

1993-01-01

The real-time dynamic structure of Pd-D system in D 2 O electrolysis cell is measured on neutron powder diffractometer in CIAE. Diffraction patterns in 2 θ range of 34 degree-95 degree are obtained under the conditions of electrolysing for 0, 3 and 48 A ·h respectively, and the gradual transition of Pd-D system from α-phase to β-phase is observed. The real-time measurements of β peak of (220) reflection show that intensity of β peak almost reaches the saturation point after electrolysing for 0.65 A · h and increases slowly with further electrolysis afterwards

Variation of Pore Water Pressure in Tailing Sand under Dynamic Loading

Directory of Open Access Journals (Sweden)

Jia-xu Jin

2018-01-01

Full Text Available Intense vibration affects the pore water pressure in a tailing dam, with the tendency to induce dam liquefaction. In this study, experiments were performed wherein model tailing dams were completely liquefied by sustained horizontal dynamic loading to determine the effects of the vibration frequency, vibration amplitude, and tailing density on the pore water pressure. The results revealed four stages in the increase of the tailing pore water pressure under dynamic loading, namely, a slow increase, a rapid increase, inducement of structural failure, and inducement of complete liquefaction. A lower frequency and smaller amplitude of the vibration were found to increase the time required to achieve a given pore water pressure in dense tailings. Under the effect of these three factors—vibration frequency and amplitude and tailing density—the tailing liquefaction time varied nonlinearly with the height from the base of the tailing dam, with an initial decrease followed by an increase. The pore pressure that induced structural failure also gradually decreased with increasing height. The increase in the tailing pore pressure could be described by an S-shaped model. A complementary multivariate nonlinear equation was also derived for predicting the tailing pore water pressure under dynamic loading.

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

Science.gov (United States)

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

2008-12-01

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

Live cell imaging of actin dynamics in dexamethasone-treated porcine trabecular meshwork cells.

Science.gov (United States)

Fujimoto, Tomokazu; Inoue, Toshihiro; Inoue-Mochita, Miyuki; Tanihara, Hidenobu

2016-04-01

The regulation of the actin cytoskeleton in trabecular meshwork (TM) cells is important for controlling outflow of the aqueous humor. In some reports, dexamethasone (DEX) increased the aqueous humor outflow resistance and induced unusual actin structures, such as cross-linked actin networks (CLAN), in TM cells. However, the functions and dynamics of CLAN in TM cells are not completely known, partly because actin stress fibers have been observed only in fixed cells. We conducted live-cell imaging of the actin dynamics in TM cells with or without DEX treatment. An actin-green fluorescent protein (GFP) fusion construct with a modified insect virus was transfected into porcine TM cells. Time-lapse imaging of live TM cells treated with 25 μM Y-27632 and 100 nM DEX was performed using an inverted fluorescence microscope. Fluorescent images were recorded every 15 s for 30 min after Y-27632 treatment or every 30 min for 72 h after DEX treatment. The GFP-actin was expressed in 22.7 ± 10.9% of the transfected TM cells. In live TM cells, many actin stress fibers were observed before the Y-27632 treatment. Y-27632 changed the cell shape and decreased stress fibers in a time-dependent manner. In fixed cells, CLAN-like structures were seen in 26.5 ± 1.7% of the actin-GFP expressed PTM cells treated with DEX for 72 h. In live imaging, there was 28% CLAN-like structure formation at 72 h after DEX treatment, and the lifetime of CLAN-like structures increased after DEX treatment. The DEX-treated cells with CLAN-like structures showed less migration than DEX-treated cells without CLAN-like structures. Furthermore, the control cells (without DEX treatment) with CLAN-like structures also showed less migration than the control cells without CLAN-like structures. These results suggested that CLAN-like structure formation was correlated with cell migration in TM cells. Live cell imaging of the actin cytoskeleton provides valuable information on the actin dynamics in TM

Turbulent Dynamics of Epithelial Cell Cultures

Science.gov (United States)

Blanch-Mercader, C.; Yashunsky, V.; Garcia, S.; Duclos, G.; Giomi, L.; Silberzan, P.

2018-05-01

We investigate the large length and long time scales collective flows and structural rearrangements within in vitro human bronchial epithelial cell (HBEC) cultures. Activity-driven collective flows result in ensembles of vortices randomly positioned in space. By analyzing a large population of vortices, we show that their area follows an exponential law with a constant mean value and their rotational frequency is size independent, both being characteristic features of the chaotic dynamics of active nematic suspensions. Indeed, we find that HBECs self-organize in nematic domains of several cell lengths. Nematic defects are found at the interface between domains with a total number that remains constant due to the dynamical balance of nucleation and annihilation events. The mean velocity fields in the vicinity of defects are well described by a hydrodynamic theory of extensile active nematics.

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...

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).

Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

Science.gov (United States)

Allada, Rama Kumar; Lange, Kevin E.; Anderson, Molly S.

2012-01-01

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA). These dynamic models were developed using the Aspen Custom Modeler (Registered TradeMark) and Aspen Plus(Registered TradeMark) process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

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.

The dynamic landscape of the cell nucleus.

Science.gov (United States)

Austin, Christopher M; Bellini, Michel

2010-01-01

While the cell nucleus was described for the first time almost two centuries ago, our modern view of the nuclear architecture is primarily based on studies from the last two decades. This surprising late start coincides with the development of new, powerful strategies to probe for the spatial organization of nuclear activities in both fixed and live cells. As a result, three major principles have emerged: first, the nucleus is not just a bag filled with nucleic acids and proteins. Rather, many distinct functional domains, including the chromosomes, resides within the confines of the nuclear envelope. Second, all these nuclear domains are highly dynamic, with molecules exchanging rapidly between them and the surrounding nucleoplasm. Finally, the motion of molecules within the nucleoplasm appears to be mostly driven by random diffusion. Here, the emerging roles of several subnuclear domains are discussed in the context of the dynamic functions of the cell nucleus.

Hydrogen bond dynamics and water structure in glucose-water solutions by depolarized Rayleigh scattering and low-frequency Raman spectroscopy

Science.gov (United States)

Paolantoni, Marco; Sassi, Paola; Morresi, Assunta; Santini, Sergio

2007-07-01

The effect of glucose on the relaxation process of water at picosecond time scales has been investigated by depolarized Rayleigh scattering (DRS) experiments. The process is assigned to the fast hydrogen bonding dynamics of the water network. In DRS spectra this contribution can be safely separated from the slower relaxation process due to the sugar. The detected relaxation time is studied at different glucose concentrations and modeled considering bulk and hydrating water contributions. As a result, it is found that in diluted conditions the hydrogen bond lifetime of proximal water molecules becomes about three times slower than that of the bulk. The effect of the sugar on the hydrogen bond water structure is investigated by analyzing the low-frequency Raman (LFR) spectrum sensitive to intermolecular modes. The addition of glucose strongly reduces the intensity of the band at 170cm-1 assigned to a collective stretching mode of water molecules arranged in cooperative tetrahedral domains. These findings indicate that proximal water molecules partially lose the tetrahedral ordering typical of the bulk leading to the formation of high density environments around the sugar. Thus the glucose imposes a new local order among water molecules localized in its hydration shell in which the hydrogen bond breaking dynamics is sensitively retarded. This work provides new experimental evidences that support recent molecular dynamics simulation and thermodynamics results.

Water Orientation at Ceramide/Water Interfaces Studied by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulation

KAUST Repository

Adhikari, Aniruddha

2016-10-10

Lipid/water interaction is essential for many biological processes. The water structure at the nonionic lipid interface remains little known, and there is no scope of a priori prediction of water orientation at nonionic interfaces, either. Here, we report our study combining advanced nonlinear spectroscopy and molecular dynamics simulation on the water orientation at the ceramide/water interface. We measured χ spectrum in the OH stretch region of ceramide/isotopically diluted water interface using heterodyne-detected vibrational sum-frequency generation spectroscopy and found that the interfacial water prefers an overall hydrogen-up orientation. Molecular dynamics simulation indicates that this preferred hydrogen-up orientation of water is determined by a delicate balance between hydrogen-up and hydrogen-down orientation induced by lipid-water and intralipid hydrogen bonds. This mechanism also suggests that water orientation at neutral lipid interfaces depends highly on the chemical structure of the lipid headgroup, in contrast to the charged lipid interfaces where the net water orientation is determined solely by the charge of the lipid headgroup.

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, ...

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

Soil Water Balance and Vegetation Dynamics in two Water-limited Mediterranean Ecosystem on Sardinia under past and future climate change

Science.gov (United States)

Corona, R.; Montaldo, N.; Albertson, J. D.

2016-12-01

Water limited conditions strongly impacts soil and vegetation dynamics in Mediterranean regions, which are commonly heterogeneous ecosystems, characterized by inter-annual rainfall variability, topography variability and contrasting plant functional types (PFTs) competing for water use. Historical human influences (e.g., deforestation, urbanization) further altered these ecosystems. Sardinia island is a representative region of Mediterranean ecosystems. It is low urbanized except some plan areas close to the main cities where main agricultural activities are concentrated. Two contrasting case study sites are within the Flumendosa river basin (1700 km2). The first site is a typical grassland on an alluvial plan valley (soil depth > 2m) while the second is a patchy mixture of Mediterranean vegetation species (mainly wild olive trees and C3 herbaceous) that grow in a soil bounded from below by a rocky layer of basalt, partially fractured (soil depth 15 - 40 cm). In both sites land-surface fluxes and CO2 fluxes are estimated by the eddy correlation technique while soil moisture was continuously estimated with water content reflectometers, and periodically leaf area index (LAI) was estimated. The following objectives are addressed:1) pointing out the dynamics of land surface fluxes, soil moisture, CO2 and vegetation cover for two contrasting water-limited ecosystems; 2) assess the impact of the soil depth and type on the CO2 and water balance dynamics; 3) evaluate the impact of past and future climate change scenarios on the two contrasting ecosystems. For reaching the objectives an ecohydrologic model that couples a vegetation dynamic model (VDM), and a 3-component (bare soil, grass and woody vegetation) land surface model (LSM) has been used. Historical meteorological data are available from 1922 and hydro-meteorological scenarios are then generated using a weather generator. The VDM-LSM model predict soil water balance and vegetation dynamics for the generated

Dynamic [Cl-]i measurement with chloride sensing quantum dots nanosensor in epithelial cells

International Nuclear Information System (INIS)

Wang Yuchi; Mao Hua; Wong, Lid B

2010-01-01

We have synthesized a chloride sensing quantum dots (QD) nanosensor, Cl-QD, for the dynamic measurements of chloride ion concentration in the millimolar range, a sensitivity that is applicable to most physiological intracellular chloride ion concentration ([Cl - ] i ) measurements in epithelial cells. The Cl-QD is synthesized by conjugating an anion receptor, 1-(2-mercapto-ethyl)-3-phenyl-thiourea (MEPTU) to a water soluble CdSe/ZnS QD at an emission wavelength of 620 nm. Upon binding of chloride ions to the Cl-QD, a photo-induced electron transfer mechanism caused the fluorescence of the QD to quench. This resulted in an inversely proportional relationship between the chloride ion concentration and the fluorescence intensity of the Cl-QD. We have utilized this Cl-QD to measure [Cl - ] i in T84 and CF-PAC cultured cells, with either the C1C-2 or CFTR chloride channels being manipulated by pharmacological chloride channel activators and inhibitors. Activations of C1C-2 and CFTR chloride channels in T84 by the respective lubiprostone and genistein caused predictive increases in the fluorescence of the Cl-QD, i.e., a decrease of [Cl - ] i . Conversely, glibenclamide, a chloride channel inhibitor, applied to the CF-PAC cells caused a predictable decrease in the fluorescence of Cl-QD due to the increase of [Cl - ] i . These are the first data in using QD-based chloride ion sensors for dynamic measurements of intracellular chloride ion concentrations in epithelial cells.

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

NARCIS (Netherlands)

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

2014-01-01

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

Reorganization of Azospirillum brasilense cell membrane is mediated by lipid composition adjustment to maintain optimal fluidity during water deficit.

Science.gov (United States)

Cesari, A B; Paulucci, N S; Biasutti, M A; Reguera, Y B; Gallarato, L A; Kilmurray, C; Dardanelli, M S

2016-01-01

We study the Azospirillum brasilense tolerance to water deficit and the dynamics of adaptive process at the level of the membrane. Azospirillum brasilense was exposed to polyethylene glycol (PEG) growth and PEG shock. Tolerance, phospholipids and fatty acid (FA) composition and membrane fluidity were determined. Azospirillum brasilense was able to grow in the presence of PEG; however, its viability was reduced. Cells grown with PEG showed membrane fluidity similar to those grown without, the lipid composition was modified, increasing phosphatidylcholine and decreasing phosphatidylethanolamine amounts. The unsaturation FAs degree was reduced. The dynamics of the adaptive response revealed a decrease in fluidity 20 min after the addition of PEG, indicating that the PEG has a fluidizing effect on the hydrophobic region of the cell membrane. Fluidity returned to initial values after 60 min of PEG exposure. Azospirillum brasilense is able to perceive osmotic changes by changing the membrane fluidity. This effect is offset by changes in the composition of membrane phospholipid and FA, contributing to the homeostasis of membrane fluidity under water deficit. This knowledge can be used to develop new Azospirillum brasilense formulations showing an adapted membrane to water deficit. © 2015 The Society for Applied Microbiology.

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.

High-efficient and high-content cytotoxic recording via dynamic and continuous cell-based impedance biosensor technology.

Science.gov (United States)

Hu, Ning; Fang, Jiaru; Zou, Ling; Wan, Hao; Pan, Yuxiang; Su, Kaiqi; Zhang, Xi; Wang, Ping

2016-10-01

Cell-based bioassays were effective method to assess the compound toxicity by cell viability, and the traditional label-based methods missed much information of cell growth due to endpoint detection, while the higher throughputs were demanded to obtain dynamic information. Cell-based biosensor methods can dynamically and continuously monitor with cell viability, however, the dynamic information was often ignored or seldom utilized in the toxin and drug assessment. Here, we reported a high-efficient and high-content cytotoxic recording method via dynamic and continuous cell-based impedance biosensor technology. The dynamic cell viability, inhibition ratio and growth rate were derived from the dynamic response curves from the cell-based impedance biosensor. The results showed that the biosensors has the dose-dependent manners to diarrhetic shellfish toxin, okadiac acid based on the analysis of the dynamic cell viability and cell growth status. Moreover, the throughputs of dynamic cytotoxicity were compared between cell-based biosensor methods and label-based endpoint methods. This cell-based impedance biosensor can provide a flexible, cost and label-efficient platform of cell viability assessment in the shellfish toxin screening fields.

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.

Dynamically constrained pipeline for tracking neural progenitor cells

DEFF Research Database (Denmark)

Vestergaard, Jacob Schack; Dahl, Anders; Holm, Peter

2013-01-01

. A mitosis detector constructed from empirical observations of cells in a pre-mitotic state interacts with the graph formulation to dynamically allow for cell mitosis when appropriate. Track consistency is ensured by introducing pragmatic constraints and the notion of blob states. We validate the proposed...

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

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

Science.gov (United States)

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

2017-02-01

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

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

DEFF Research Database (Denmark)

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

2010-01-01

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

Dynamic voltage-current characteristics for a water jet plasma arc

International Nuclear Information System (INIS)

Yang Jiaxiang; Lan Sheng; Xu Zuoming

2008-01-01

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

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.

Dynamical analysis of uterine cell electrical activity model.

Science.gov (United States)

Rihana, S; Santos, J; Mondie, S; Marque, C

2006-01-01

The uterus is a physiological system consisting of a large number of interacting smooth muscle cells. The uterine excitability changes remarkably with time, generally quiescent during pregnancy, the uterus exhibits forceful synchronized contractions at term leading to fetus expulsion. These changes characterize thus a dynamical system susceptible of being studied through formal mathematical tools. Multiple physiological factors are involved in the regulation process of this complex system. Our aim is to relate the physiological factors to the uterine cell dynamic behaviors. Taking into account a previous work presented, in which the electrical activity of a uterine cell is described by a set of ordinary differential equations, we analyze the impact of physiological parameters on the response of the model, and identify the main subsystems generating the complex uterine electrical activity, with respect to physiological data.

Endurance Test and Evaluation of Alkaline Water Electrolysis Cells

Science.gov (United States)

Kovach, Andrew J.; Schubert, Franz H.; Chang, B. J.; Larkins, Jim T.

1985-01-01

The overall objective of this program is to assess the state of alkaline water electrolysis cell technology and its potential as part of a Regenerative Fuel Cell System (RFCS) of a multikilowatt orbiting powerplant. The program evaluates the endurance capabilities of alkaline electrolyte water electrolysis cells under various operating conditions, including constant condition testing, cyclic testing and high pressure testing. The RFCS demanded the scale-up of existing cell hardware from 0.1 sq ft active electrode area to 1.0 sq ft active electrode area. A single water electrolysis cell and two six-cell modules of 1.0 sq ft active electrode area were designed and fabricated. The two six-cell 1.0 sq ft modules incorporate 1.0 sq ft utilized cores, which allow for minimization of module assembly complexity and increased tolerance to pressure differential. A water electrolysis subsystem was designed and fabricated to allow testing of the six-cell modules. After completing checkout, shakedown, design verification and parametric testing, a module was incorporated into the Regenerative Fuel Cell System Breadboard (RFCSB) for testing at Life Systems, Inc., and at NASA JSC.

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

DEFF Research Database (Denmark)

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

2004-01-01

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

Dynamic modeling of gas turbines in integrated gasification fuel cell systems

Science.gov (United States)

Maclay, James Davenport

2009-12-01

Solid oxide fuel cell-gas turbine (SOFC-GT) hybrid systems for use in integrated gasification fuel cell (IGFC) systems operating on coal will stretch existing fossil fuel reserves, generate power with less environmental impact, while having a cost of electricity advantage over most competing technologies. However, the dynamic performance of a SOFC-GT in IGFC applications has not been previously studied in detail. Of particular importance is how the turbo-machinery will be designed, controlled and operated in such applications; this is the focus of the current work. Perturbation and dynamic response analyses using numerical SimulinkRTM models indicate that compressor surge is the predominant concern for safe dynamic turbo-machinery operation while shaft over-speed and excessive turbine inlet temperatures are secondary concerns. Fuel cell temperature gradients and anode-cathode differential pressures were found to be the greatest concerns for safe dynamic fuel cell operation. Two control strategies were compared, that of constant gas turbine shaft speed and constant fuel cell temperature, utilizing a variable speed gas turbine. Neither control strategy could eliminate all vulnerabilities during dynamic operation. Constant fuel cell temperature control ensures safe fuel cell operation, while constant speed control does not. However, compressor surge is more likely with constant fuel cell temperature control than with constant speed control. Design strategies that provide greater surge margin while utilizing constant fuel cell temperature control include increasing turbine design mass flow and decreasing turbine design inlet pressure, increasing compressor design pressure ratio and decreasing compressor design mass flow, decreasing plenum volume, decreasing shaft moment of inertia, decreasing fuel cell pressure drop, maintaining constant compressor inlet air temperature. However, these strategies in some cases incur an efficiency penalty. A broad comparison of cycles

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

Science.gov (United States)

Urata, Yumi; Kuge, Keiko; Kase, Yuko

2015-02-01

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

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.

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.

Red blood cell dynamics: from cell deformation to ATP release.

Science.gov (United States)

Wan, Jiandi; Forsyth, Alison M; Stone, Howard A

2011-10-01

The mechanisms of red blood cell (RBC) deformation under both static and dynamic, i.e., flow, conditions have been studied extensively since the mid 1960s. Deformation-induced biochemical reactions and possible signaling in RBCs, however, were proposed only fifteen years ago. Therefore, the fundamental relationship between RBC deformation and cellular signaling dynamics i.e., mechanotransduction, remains incompletely understood. Quantitative understanding of the mechanotransductive pathways in RBCs requires integrative studies of physical models of RBC deformation and cellular biochemical reactions. In this article we review the physical models of RBC deformation, spanning from continuum membrane mechanics to cellular skeleton dynamics under both static and flow conditions, and elaborate the mechanistic links involved in deformation-induced ATP release. This journal is © The Royal Society of Chemistry 2011

Local Nucleosome Dynamics Facilitate Chromatin Accessibility in Living Mammalian Cells

Directory of Open Access Journals (Sweden)

Saera Hihara

2012-12-01

Full Text Available Genome information, which is three-dimensionally organized within cells as chromatin, is searched and read by various proteins for diverse cell functions. Although how the protein factors find their targets remains unclear, the dynamic and flexible nature of chromatin is likely crucial. Using a combined approach of fluorescence correlation spectroscopy, single-nucleosome imaging, and Monte Carlo computer simulations, we demonstrate local chromatin dynamics in living mammalian cells. We show that similar to interphase chromatin, dense mitotic chromosomes also have considerable chromatin accessibility. For both interphase and mitotic chromatin, we observed local fluctuation of individual nucleosomes (∼50 nm movement/30 ms, which is caused by confined Brownian motion. Inhibition of these local dynamics by crosslinking impaired accessibility in the dense chromatin regions. Our findings show that local nucleosome dynamics drive chromatin accessibility. We propose that this local nucleosome fluctuation is the basis for scanning genome information.

Influence of vegetation dynamic modeling on the allocation of green and blue waters

Science.gov (United States)

Ruiz-Pérez, Guiomar; Francés, Félix

2015-04-01

The long history of the Mediterranean region is dominated by the interactions and co-evolution between man and its natural environment. It is important to consider that the Mediterranean region is recurrently or permanently confronted with the scarcity of the water. The issue of climate change is (and will be) aggravating this situation. This raises the question of a loss of services that ecosystems provide to human and also the amount of available water to be used by vegetation. The question of the water cycle, therefore, should be considered in an integrated manner by taking into account both blue water (water in liquid form used for the human needs or which flows into the oceans) and green water (water having the vapor for resulting from evaporation and transpiration processes). In spite of this, traditionally, very few hydrological models have incorporated the vegetation dynamic as a state variable. In fact, most of them are able to represent fairly well the observed discharge, but usually including the vegetation as a static parameter. However, in the last decade, the number of hydrological models which explicitly take into account the vegetation development as a state variable has increased substantially. In this work, we want to analyze if it is really necessary to use a dynamic vegetation model to quantify adequately the distribution of water into blue and green water. The study site is located in the Public Forest Monte de la Hunde y Palomeras (Spain). The vegetation in the study area is dominated by Aleppo pine of high tree density with scant presence of other species. Two different daily models were applied (with static and dynamic vegetation representation respectively) in three different scenarios: dry year (2005), normal year (2008) and wet year (2010). The static vegetation model simulates the evapotranspiration considering the vegetation as a stationary parameter. Contrarily, the dynamic vegetation model connects the hydrological model with a

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.

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.

The impact of kosmotropes and chaotropes on bulk and hydration shell water dynamics in a model peptide solution

International Nuclear Information System (INIS)

Russo, Daniela

2008-01-01

Kosmotropic (order-making) and chaotropic (order-breaking) co-solvents influence stability and biochemical equilibrium in aqueous solutions of proteins, acting indirectly through the structure and dynamics of the hydration water that surrounds the protein molecules. We have investigated the influence of kosmotropic and chaotropic co-solvents on the hydrogen bonding network dynamics of both bulk water and hydration water. To this end the evolution of bulk water and hydration water dynamics of a prototypical hydrophobic amino acid with polar backbone, N-acetyl-leucine-methylamide (NALMA), has been studied by quasielastic neutron scattering as a function of solvent composition. The results show that bulk water and hydration water dynamics, apart from a dynamical suppression that depends on the NALMA solute, exhibit the same dependence on addition of co-solvent for all of the co-solvents studied (urea, glycerol, MgSO 4 , and dimethyl sulfoxide). The hydrophobic solute and the high concentration water-structuring additive have the same effect on the water hydrogen bonding network. Water remains the preferential hydration of the hydrophobic side chain and backbone. We also find that the reorganization of the bulk water hydrogen bond network, upon addition of kosmotrope and chaotrope additives, is not dynamically perturbed, and that the hydrogen bond lifetime is maintained at 1 ps as in pure bulk water. On the other hand the addition of NALMA to the water/co-solvent binary system causes reorganization of the hydrogen bonds, resulting in an increased hydrogen bond lifetime. Furthermore, the solute's side chain dynamics is not affected by high concentrations of co-solvent. We shall discuss the hydration dynamics results in the context of protein folding and protein-solvent interactions

Direct and dynamic detection of HIV-1 in living cells.

Directory of Open Access Journals (Sweden)

Jonas Helma

Full Text Available In basic and applied HIV research, reliable detection of viral components is crucial to monitor progression of infection. While it is routine to detect structural viral proteins in vitro for diagnostic purposes, it previously remained impossible to directly and dynamically visualize HIV in living cells without genetic modification of the virus. Here, we describe a novel fluorescent biosensor to dynamically trace HIV-1 morphogenesis in living cells. We generated a camelid single domain antibody that specifically binds the HIV-1 capsid protein (CA at subnanomolar affinity and fused it to fluorescent proteins. The resulting fluorescent chromobody specifically recognizes the CA-harbouring HIV-1 Gag precursor protein in living cells and is applicable in various advanced light microscopy systems. Confocal live cell microscopy and super-resolution microscopy allowed detection and dynamic tracing of individual virion assemblies at the plasma membrane. The analysis of subcellular binding kinetics showed cytoplasmic antigen recognition and incorporation into virion assembly sites. Finally, we demonstrate the use of this new reporter in automated image analysis, providing a robust tool for cell-based HIV research.

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.

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.

Bridging the Timescales of Single-Cell and Population Dynamics

Science.gov (United States)

Jafarpour, Farshid; Wright, Charles S.; Gudjonson, Herman; Riebling, Jedidiah; Dawson, Emma; Lo, Klevin; Fiebig, Aretha; Crosson, Sean; Dinner, Aaron R.; Iyer-Biswas, Srividya

2018-04-01

How are granular details of stochastic growth and division of individual cells reflected in smooth deterministic growth of population numbers? We provide an integrated, multiscale perspective of microbial growth dynamics by formulating a data-validated theoretical framework that accounts for observables at both single-cell and population scales. We derive exact analytical complete time-dependent solutions to cell-age distributions and population growth rates as functionals of the underlying interdivision time distributions, for symmetric and asymmetric cell division. These results provide insights into the surprising implications of stochastic single-cell dynamics for population growth. Using our results for asymmetric division, we deduce the time to transition from the reproductively quiescent (swarmer) to the replication-competent (stalked) stage of the Caulobacter crescentus life cycle. Remarkably, population numbers can spontaneously oscillate with time. We elucidate the physics leading to these population oscillations. For C. crescentus cells, we show that a simple measurement of the population growth rate, for a given growth condition, is sufficient to characterize the condition-specific cellular unit of time and, thus, yields the mean (single-cell) growth and division timescales, fluctuations in cell division times, the cell-age distribution, and the quiescence timescale.

Bioreactors to influence stem cell fate: augmentation of mesenchymal stem cell signaling pathways via dynamic culture systems.

Science.gov (United States)

Yeatts, Andrew B; Choquette, Daniel T; Fisher, John P

2013-02-01

Mesenchymal stem cells (MSCs) are a promising cell source for bone and cartilage tissue engineering as they can be easily isolated from the body and differentiated into osteoblasts and chondrocytes. A cell based tissue engineering strategy using MSCs often involves the culture of these cells on three-dimensional scaffolds; however the size of these scaffolds and the cell population they can support can be restricted in traditional static culture. Thus dynamic culture in bioreactor systems provides a promising means to culture and differentiate MSCs in vitro. This review seeks to characterize key MSC differentiation signaling pathways and provides evidence as to how dynamic culture is augmenting these pathways. Following an overview of dynamic culture systems, discussion will be provided on how these systems can effectively modify and maintain important culture parameters including oxygen content and shear stress. Literature is reviewed for both a highlight of key signaling pathways and evidence for regulation of these signaling pathways via dynamic culture systems. The ability to understand how these culture systems are affecting MSC signaling pathways could lead to a shear or oxygen regime to direct stem cell differentiation. In this way the efficacy of in vitro culture and differentiation of MSCs on three-dimensional scaffolds could be greatly increased. Bioreactor systems have the ability to control many key differentiation stimuli including mechanical stress and oxygen content. The further integration of cell signaling investigations within dynamic culture systems will lead to a quicker realization of the promise of tissue engineering and regenerative medicine. This article is part of a Special Issue entitled Biochemistry of Stem Cells. Copyright © 2012 Elsevier B.V. All rights reserved.

Direct Visualization of DNA Replication Dynamics in Zebrafish Cells.

Science.gov (United States)

Kuriya, Kenji; Higashiyama, Eriko; Avşar-Ban, Eriko; Tamaru, Yutaka; Ogata, Shin; Takebayashi, Shin-ichiro; Ogata, Masato; Okumura, Katsuzumi

2015-12-01

Spatiotemporal regulation of DNA replication in the S-phase nucleus has been extensively studied in mammalian cells because it is tightly coupled with the regulation of other nuclear processes such as transcription. However, little is known about the replication dynamics in nonmammalian cells. Here, we analyzed the DNA replication processes of zebrafish (Danio rerio) cells through the direct visualization of replicating DNA in the nucleus and on DNA fiber molecules isolated from the nucleus. We found that zebrafish chromosomal DNA at the nuclear interior was replicated first, followed by replication of DNA at the nuclear periphery, which is reminiscent of the spatiotemporal regulation of mammalian DNA replication. However, the relative duration of interior DNA replication in zebrafish cells was longer compared to mammalian cells, possibly reflecting zebrafish-specific genomic organization. The rate of replication fork progression and ori-to-ori distance measured by the DNA combing technique were ∼ 1.4 kb/min and 100 kb, respectively, which are comparable to those in mammalian cells. To our knowledge, this is a first report that measures replication dynamics in zebrafish cells.

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-01-01

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

Dynamic modelling and hardware-in-the-loop testing of PEMFC

Energy Technology Data Exchange (ETDEWEB)

Vath, Andreas; Soehn, Matthias; Nicoloso, Norbert; Hartkopf, Thomas [Technische Universitaet Darmstadt/Institut fuer Elektrische Energie wand lung, Landgraf-Georg-Str. 4, D-64283 Darmstadt (Germany); Lemes, Zijad; Maencher, Hubert [MAGNUM Automatisierungstechnik GmbH, Bunsenstr. 22, D-64293 Darmstadt (Germany)

2006-07-03

Modelling and hardware-in-the-loop (HIL) testing of fuel cell components and entire systems open new ways for the design and advance development of FCs. In this work proton exchange membrane fuel cells (PEMFC) are dynamically modelled within MATLAB-Simulink at various operation conditions in order to establish a comprehensive description of their dynamic behaviour as well as to explore the modelling facility as a diagnostic tool. Set-up of a hardware-in-the-loop (HIL) system enables real time interaction between the selected hardware and the model. The transport of hydrogen, nitrogen, oxygen, water vapour and liquid water in the gas diffusion and catalyst layers of the stack are incorporated into the model according to their physical and electrochemical characteristics. Other processes investigated include, e.g., the membrane resistance as a function of the water content during fast load changes. Cells are modelled three-dimensionally and dynamically. In case of system simulations a one-dimensional model is preferred to reduce computation time. The model has been verified by experiments with a water-cooled stack. (author)

Water supply method to the fuel cell cooling water system; Nenryo denchi reikyakusuikei eno kyusui hoho

Energy Technology Data Exchange (ETDEWEB)

Urata, T. [Tokyo (Japan); Nishida, S. [Tokyo (Japan)

1996-12-17

The conventional fuel cell has long cooling water piping ranging from the fuel cell exit to the steam separator; in addition, the supply water is cooler than the cooling water. When the amount of supply water increases, the temperature of the cooling water is lowered, and the pressure fluctuation in the steam separator becomes larger. This invention relates to the water supply method of opening the supply water valve and supplying water from the supply water system to the cooling water system in accordance with the signal of the level sensor of the steam separator, wherein opening and closing of the supply valve are repeated during water supply. According to the method the pressure drop in every water supply becomes negligibly small; therefore, the pressure fluctuation of the cooling water system can be made small. The interval of the supply water valve from opening to closing is preferably from 3 seconds to 2 minutes. The method is effective when equipment for recovering heat from the cooling water is installed in the downstream pipeline of the fuel cell. 2 figs.

Monitoring water phase dynamics in winter clouds

Science.gov (United States)

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

2014-10-01

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

On the origins of the universal dynamics of endogenous granules in mammalian cells.

Science.gov (United States)

Vanapalli, Siva A; Li, Yixuan; Mugele, Frieder; Duits, Michel H G

2009-12-01

Endogenous granules (EGs) that consist of lipid droplets and mitochondria have been commonly used to assess intracellular mechanical properties via multiple particle tracking microrheology (MPTM). Despite their widespread use, the nature of interaction of EGs with the cytoskeletal network and the type of forces driving their dynamics--both of which are crucial for the interpretation of the results from MPTM technique--are yet to be resolved. In this report, we study the dynamics of endogenous granules in mammalian cells using particle tracking methods. We find that the ensemble dynamics of EGs is diffusive in three types of mammalian cells (endothelial cells, smooth muscle cells and fibroblasts), thereby suggesting an apparent universality in their dynamical behavior. Moreover, in a given cell, the amplitude of the mean-squared displacement for EGs is an order of magnitude larger than that of injected particles. This observation along with results from ATP depletion and temperature intervention studies suggests that cytoskeletal active forces drive the dynamics of EGs. To elucidate the dynamical origin of the diffusive-like nonthermal motion, we consider three active force generation mechanisms--molecular motor transport, actomyosin contractility and microtubule polymerization forces. We test these mechanisms using pharmacological interventions. Experimental evidence and model calculations suggest that EGs are intimately linked to microtubules and that microtubule polymerization forces drive their dynamics. Thus, endogenous granules could serve as non-invasive probes for microtubule network dynamics in mammalian cells.

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

Science.gov (United States)

Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

2018-05-01

Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade.

Science.gov (United States)

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-28

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade

Science.gov (United States)

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-01

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

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

Multispectral fingerprinting for improved in vivo cell dynamics analysis

Directory of Open Access Journals (Sweden)

Cooper Cameron HJ

2010-09-01

Full Text Available Abstract Background Tracing cell dynamics in the embryo becomes tremendously difficult when cell trajectories cross in space and time and tissue density obscure individual cell borders. Here, we used the chick neural crest (NC as a model to test multicolor cell labeling and multispectral confocal imaging strategies to overcome these roadblocks. Results We found that multicolor nuclear cell labeling and multispectral imaging led to improved resolution of in vivo NC cell identification by providing a unique spectral identity for each cell. NC cell spectral identity allowed for more accurate cell tracking and was consistent during short term time-lapse imaging sessions. Computer model simulations predicted significantly better object counting for increasing cell densities in 3-color compared to 1-color nuclear cell labeling. To better resolve cell contacts, we show that a combination of 2-color membrane and 1-color nuclear cell labeling dramatically improved the semi-automated analysis of NC cell interactions, yet preserved the ability to track cell movements. We also found channel versus lambda scanning of multicolor labeled embryos significantly reduced the time and effort of image acquisition and analysis of large 3D volume data sets. Conclusions Our results reveal that multicolor cell labeling and multispectral imaging provide a cellular fingerprint that may uniquely determine a cell's position within the embryo. Together, these methods offer a spectral toolbox to resolve in vivo cell dynamics in unprecedented detail.

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-06-14

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Interaction of fast and slow dynamics in endocrine control systems with an application to β-cell dynamics.

Science.gov (United States)

Wang, Yi-Fang; Khan, Michael; van den Berg, Hugo A

2012-01-01

Endocrine dynamics spans a wide range of time scales, from rapid responses to physiological challenges to with slow responses that adapt the system to the demands placed on it. We outline a non-linear averaging procedure to extract the slower dynamics in a way that accounts properly for the non-linear dynamics of the faster time scale and is applicable to a hierarchy of more than two time scales, although we restrict our discussion to two scales for the sake of clarity. The procedure is exact if the slow time scale is infinitely slow (the dimensionless ε-quantity is the period of the fast time scale fluctuation times an upper bound to the slow time scale rate of change). However, even for an imperfect separation of time scales we find that this construction provides an excellent approximation for the slow-time dynamics at considerably reduced computational cost. Besides the computation advantage, the averaged equation provided a qualitative insight into the interaction of the time scales. We demonstrate the procedure and its advantages by applying the theory to the model described by Tolić et al. [I.M. Tolić, E. Mosekilde, J. Sturis, Modeling the insulin-glucose feedback system: the significance of pulsatile insulin secretion, J. Theor. Biol. 207 (2000) 361-375.] for ultradian dynamics of the glucose-insulin homeostasis feedback system, extended to include β-cell dynamics. We find that the dynamics of the β-cell mass are dependent not only on the glycemic load (amount of glucose administered to the system), but also on the way this load is applied (i.e. three meals daily versus constant infusion), effects that are lost in the inappropriate methods used by the earlier authors. Furthermore, we find that the loss of the protection against apoptosis conferred by insulin that occurs at elevated levels of insulin has a functional role in keeping the β-cell mass in check without compromising regulatory function. We also find that replenishment of β-cells from a

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.

Improved cell for water-vapor electrolysis

Science.gov (United States)

Aylward, J. R.

1981-01-01

Continuous-flow electrolytic cells decompose water vapor in steam and room air into hydrogen and oxygen. Sintered iridium oxide catalytic anode coating yields dissociation rates hundredfold greater than those obtained using platinum black. Cell consists of two mirror-image cells, with dual cathode sandwiched between two anodes. Gas traverses serpentine channels within cell and is dissociated at anode. Oxygen mingles with gas stream, while hydrogen migrates through porous matrix and is liberated as gas at cathode.

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.

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

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

Dynamic multiprotein assemblies shape the spatial structure of cell signaling.

Science.gov (United States)

Nussinov, Ruth; Jang, Hyunbum

2014-01-01

Cell signaling underlies critical cellular decisions. Coordination, efficiency as well as fail-safe mechanisms are key elements. How the cell ensures that these hallmarks are at play are important questions. Cell signaling is often viewed as taking place through discrete and cross-talking pathways; oftentimes these are modularized to emphasize distinct functions. While simple, convenient and clear, such models largely neglect the spatial structure of cell signaling; they also convey inter-modular (or inter-protein) spatial separation that may not exist. Here our thesis is that cell signaling is shaped by a network of multiprotein assemblies. While pre-organized, the assemblies and network are loose and dynamic. They contain transiently-associated multiprotein complexes which are often mediated by scaffolding proteins. They are also typically anchored in the membrane, and their continuum may span the cell. IQGAP1 scaffolding protein which binds proteins including Raf, calmodulin, Mek, Erk, actin, and tens more, with actin shaping B-cell (and likely other) membrane-anchored nanoclusters and allosterically polymerizing in dynamic cytoskeleton formation, and Raf anchoring in the membrane along with Ras, provides a striking example. The multivalent network of dynamic proteins and lipids, with specific interactions forming and breaking, can be viewed as endowing gel-like properties. Collectively, this reasons that efficient, productive and reliable cell signaling takes place primarily through transient, preorganized and cooperative protein-protein interactions spanning the cell rather than stochastic, diffusion-controlled processes. Copyright © 2014 Elsevier Ltd. All rights reserved.

Polymer and Water Dynamics in Poly(vinyl alcohol/Poly(methacrylate Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation

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Ester Chiessi

2011-10-01

Full Text Available Chemically cross-linked polymer networks of poly(vinyl alcohol/poly(methacrylate form monolitic hydrogels and microgels suitable for biomedical applications, such as in situ tissue replacement and drug delivery. In this work, molecular dynamics (MD simulation and incoherent neutron scattering methods are used to study the local polymer dynamics and the polymer induced modification of water properties in poly(vinyl alcohol/poly(methacrylate hydrogels. This information is particularly relevant when the diffusion of metabolites and drugs is a requirement for the polymer microgel functionality. MD simulations of an atomic detailed model of the junction domain at the experimental hydration degree were carried out at 283, 293 and 313 K. The polymer-water interaction, the polymer connectivity and the water dynamics were investigated as a function of temperature. Simulation results are compared with findings of elastic and quasi-elastic incoherent neutron scattering measurements, experimental approaches which sample the same space-time window of MD simulations. This combined analysis shows a supercooled water component and an increase of hydrophilicity and mobility with temperature of these amphiphilic polymer networks.

PEM fuel cells thermal and water management fundamentals

CERN Document Server

Wang, Yun; Cho, Sung Chan

2014-01-01

Polymer Electrolyte Membrane (PEM) fuel cells convert chemical energy in hydrogen into electrical energy with water as the only by-product. Thus, PEM fuel cells hold great promise to reduce both pollutant emissions and dependency on fossil fuels, especially for transportation-passenger cars, utility vehicles, and buses-and small-scale stationary and portable power generators. But one of the greatest challenges to realizing the high efficiency and zero emissions potential of PEM fuel cells technology is heat and water management. This book provides an introduction to the essential concepts for effective thermal and water management in PEM fuel cells and an assessment on the current status of fundamental research in this field. The book offers you: An overview of current energy and environmental challenges and their imperatives for the development of renewable energy resources, including discussion of the role of PEM fuel cells in addressing these issues; Reviews of basic principles pertaining to PEM fuel cel...

Pea border cell maturation and release involve complex cell wall structural dynamics

DEFF Research Database (Denmark)

Mravec, Jozef; Guo, Xiaoyuan; Hansen, Aleksander Riise

2017-01-01

The adhesion of plant cells is vital for support and protection of the plant body and is maintained by a variety of molecular associations between cell wall components. In some specialized cases though, plant cells are programmed to detach and root cap-derived border cells are examples of this....... Border cells (in some species known as border-like cells) provide an expendable barrier between roots and the environment. Their maturation and release is an important but poorly characterized cell separation event. To gain a deeper insight into the complex cellular dynamics underlying this process, we...... undertook a systematic, detailed analysis of pea (Pisum sativum) root tip cell walls. Our study included immuno-carbohydrate microarray profiling, monosaccharide composition determination, Fourier-transformed infrared microspectroscopy (FT-IR), quantitative RT-PCR of cell wall biosynthetic genes, analysis...

Rapid freezing of water under dynamic compression

Science.gov (United States)

Myint, Philip C.; Belof, Jonathan L.

2018-06-01

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

Experimental investigation of dynamic performance and transient responses of a kW-class PEM fuel cell stack under various load changes

International Nuclear Information System (INIS)

Tang Yong; Yuan Wei; Pan Minqiang; Li Zongtao; Chen Guoqing; Li Yong

2010-01-01

The dynamic performance is a very important evaluation index of proton exchange membrane (PEM) fuel cells used for real application, which is mostly related with water, heat and gas management. A commercial PEM fuel cell system of Nexa module is employed to experimentally investigate the dynamic behavior and transient response of a PEM fuel cell stack and reveal involved influential factors. Five groups of dynamic tests are conducted and divided into different stage such as start-up, shut-down, step-up load, regular load variation and irregular load variation. It is observed that the external load changes the current output proportionally and reverses stack voltage accordingly. The purge operation benefits performance recovery and enhancement during a constant load and its time strongly depends on the operational current level. Overshoot and undershoot behaviors are observed during transience. But the current undershoot does not appear due to charge double-layer effect. Additionally, magnitudes of the peaks of the voltage overshoot and undershoot vary at different current levels. The operating temperature responds fast to current load but changes slowly showing an arc-like profile without any overshoot and undershoot events. The air flow rate changes directly following the dynamic load demand. But the increased amount of air flow rate during different step-change is not identical, which depends on the requirement of internal reaction and flooding intensity. The results can be utilized for validation of dynamic fuel cell models, and regarded as reference for effective control and management strategies.

What befalls the proteins and water in a living cell when the cell dies?

Science.gov (United States)

Ling, Gilbert N; Fu, Ya-zhen

2005-01-01

The solvency of solutes of varying molecular size in the intracellular water of freshly-killed Ehrlich carcinoma cells fits the same theoretical curve that describes the solvency of similar solutes in a 36% solution of native bovine hemoglobin--a protein found only in red blood cells and making up 97.3% of the red cell's total intracellular proteins. The merging of the two sets of data confirms the prediction of the AI Hypothesis that key intracellular protein(s) in dying cells undergo(es) a transition from: (1) one in which the polypeptide NHCO groups assume a fully-extended conformation with relatively strong power of polarizing and orienting the bulk-phase water in multilayers; to (2) one in which most of the polypeptide NHCO groups are engaged in alpha-helical and other "introvert" conformations (see below for definition) with much weaker power in polarizing-orienting multilayers of bulk-phase water. This concordance of the two sets of data also shows that what we now call native hemoglobin--supposedly denoting hemoglobin found in its natural state in living red blood cells--, in fact, more closely resembles the water-polarizing, and -orienting intracellular proteins in dead cells. Although in the dead Ehrlich carcinoma cells as well as in the 36% solution of native hemoglobin, much of the protein's polypeptide NHCO groups are engaged in alpha-helical and other "introvert" conformation (Perutz 1969; Weissbluth 1974), both systems produce a weak but nonetheless pervasive and "long-range" water polarization and orientation. It is suggested that in both the dead Ehrlich carcinoma ascites cells and in the 36% native bovine hemoglobin solution, enough polypeptide NHCO groups assume the fully-extended conformation to produce the weak but far-reaching multilayer water polarization and orientation observed.

Modeling Spatial Soil Water Dynamics in a Tropical Floodplain, East Africa

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Geofrey Gabiri

2018-02-01

Full Text Available Analyzing the spatial and temporal distribution of soil moisture is critical for ecohydrological processes and for sustainable water management studies in wetlands. The characterization of soil moisture dynamics and its influencing factors in agriculturally used wetlands pose a challenge in data-scarce regions such as East Africa. High resolution and good-quality time series soil moisture data are rarely available and gaps are frequent due to measurement constraints and device malfunctioning. Soil water models that integrate meteorological conditions and soil water storage may significantly overcome limitations due to data gaps at a point scale. The purpose of this study was to evaluate if the Hydrus-1D model would adequately simulate soil water dynamics at different hydrological zones of a tropical floodplain in Tanzania, to determine controlling factors for wet and dry periods and to assess soil water availability. The zones of the Kilombero floodplain were segmented as riparian, middle, and fringe along a defined transect. The model was satisfactorily calibrated (coefficient of determination; R2 = 0.54–0.92, root mean square error; RMSE = 0.02–0.11 on a plot scale using measured soil moisture content at soil depths of 10, 20, 30, and 40 cm. Satisfying statistical measures (R2 = 0.36–0.89, RMSE = 0.03–0.13 were obtained when calibrations for one plot were validated with measured soil moisture for another plot within the same hydrological zone. Results show the transferability of the calibrated Hydrus-1D model to predict soil moisture for other plots with similar hydrological conditions. Soil water storage increased towards the riparian zone, at 262.8 mm/a while actual evapotranspiration was highest (1043.9 mm/a at the fringe. Overbank flow, precipitation, and groundwater control soil moisture dynamics at the riparian and middle zone, while at the fringe zone, rainfall and lateral flow from mountains control soil moisture during the

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.

Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

Science.gov (United States)

Allada, Rama Kumar; Lange, Kevin; Anderson, Molly

2011-01-01

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA) that were developed using the Aspen Custom Modeler and Aspen Plus process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

PEMFC catalyst layers: the role of micropores and mesopores on water sorption and fuel cell activity.

Science.gov (United States)

Soboleva, Tatyana; Malek, Kourosh; Xie, Zhong; Navessin, Titichai; Holdcroft, Steven

2011-06-01

The effects of carbon microstructure and ionomer loading on water vapor sorption and retention in catalyst layers (CLs) of PEM fuel cells are investigated using dynamic vapor sorption. Catalyst layers based on Ketjen Black and Vulcan XC-72 carbon blacks, which possess distinctly different surface areas, pore volumes, and microporosities, are studied. It is found that pores <20 nm diameter facilitate water uptake by capillary condensation in the intermediate range of relative humidities. A broad pore size distribution (PSD) is found to enhance water retention in Ketjen Black-based CLs whereas the narrower mesoporous PSD of Vulcan CLs is shown to have an enhanced water repelling action. Water vapor sorption and retention properties of CLs are correlated to electrochemical properties and fuel cell performance. Water sorption enhances electrochemical properties such as the electrochemically active surface area (ESA), double layer capacitance and proton conductivity, particularly when the ionomer content is very low. The hydrophilic properties of a CL on the anode and the cathode are adjusted by choosing the PSD of carbon and the ionomer content. It is shown that a reduction of ionomer content on either cathode or anode of an MEA does not necessarily have a significant detrimental effect on the MEA performance compared to the standard 30 wt % ionomer MEA. Under operation in air and high relative humidity, a cathode with a narrow pore size distribution and low ionomer content is shown to be beneficial due to its low water retention properties. In dry operating conditions, adequate ionomer content on the cathode is crucial, whereas it can be reduced on the anode without a significant impact on fuel cell performance. © 2011 American Chemical Society

Swimming motility plays a key role in the stochastic dynamics of cell clumping

Science.gov (United States)

Qi, Xianghong; Nellas, Ricky B.; Byrn, Matthew W.; Russell, Matthew H.; Bible, Amber N.; Alexandre, Gladys; Shen, Tongye

2013-04-01

Dynamic cell-to-cell interactions are a prerequisite to many biological processes, including development and biofilm formation. Flagellum induced motility has been shown to modulate the initial cell-cell or cell-surface interaction and to contribute to the emergence of macroscopic patterns. While the role of swimming motility in surface colonization has been analyzed in some detail, a quantitative physical analysis of transient interactions between motile cells is lacking. We examined the Brownian dynamics of swimming cells in a crowded environment using a model of motorized adhesive tandem particles. Focusing on the motility and geometry of an exemplary motile bacterium Azospirillum brasilense, which is capable of transient cell-cell association (clumping), we constructed a physical model with proper parameters for the computer simulation of the clumping dynamics. By modulating mechanical interaction (‘stickiness’) between cells and swimming speed, we investigated how equilibrium and active features affect the clumping dynamics. We found that the modulation of active motion is required for the initial aggregation of cells to occur at a realistic time scale. Slowing down the rotation of flagellar motors (and thus swimming speeds) is correlated to the degree of clumping, which is consistent with the experimental results obtained for A. brasilense.

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

Science.gov (United States)

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

2015-02-20

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

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

Science.gov (United States)

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

2015-02-01

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

Purinergic responses of chondrogenic stem cells to dynamic loading

Directory of Open Access Journals (Sweden)

Gađanski Ivana

2013-01-01

Full Text Available In habitually loaded tissues, dynamic loading can trigger ATP (adenosine 5’- triphosphate release to extracellular environment, and result in calcium signaling via ATP binding to purine P2 receptors1. In the current study we have compared purinergic responses (ATP release of two types of cells: bovine chondrocytes (bCHs and human mesenchymal stem cells (hMSC that were encapsulated in agarose and subjected to dynamic loading. Both cell types were cultured under chondrogenic conditions, and their responses to loading were evaluated by ATP release assay in combination with connexin (Cx-sensitive fluorescent dye (Lucifer Yellow - LY and a Cx-hemichannel blocker (Flufenamic acid - FFA. In response to dynamic loading, chondrogenic hMSCs released significantly higher amounts of ATP (5-fold in comparison to the bCHs early in culture (day 2. Triggering of LY uptake in the bCHs and hMSCs by dynamic loading implies opening of the Cx-hemichannels. However, the number of LY-positive cells in hMSC-constructs was 2.5-fold lower compared to the loaded bCH-constructs, suggesting utilization of additional mechanisms of ATP release. Cx-reactive sites were detected in both bCHs and hMSCs-constructs. FFA application led to reduced ATP release both in bCHs and hMSCs, which confirms the involvement of connexin hemichannels, with more prominent effects in bCHs than in hMSCs, further implying the existence of additional mechanism of ATP release in chondrogenic hMSCs. Taken together, these results indicate stronger purinergic response to dynamic loading of chondrogenic hMSCs than primary chondrocytes, by activation of connexin hemichannels and additional mechanisms of ATP release. [Projekat Ministrastva nauke Republike Srbije, ON174028 i br. III41007

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

The northern tidal dynamic of Aceh waters: A 3D numerical model

Science.gov (United States)

Irham, M.; Miswar, E.; Ilhamsyah, Y.; Setiawan, I.

2018-05-01

The northern tidal dynamic of Aceh waters studied by employing three-dimensional (3D) numerical hydrodynamic model. The purpose of this study is to understand the phenomena and the characteristic of the northern tidal dynamic of Aceh waters. The research used the explicit-splitting scheme numerical model of Navier-Stokes formulation. The result displays that the vertical rotation of flow movement (vertical eddy) at a depth of 15 to 25 meter eastern part of the study area. Hence, the result also informs that the current circulation identically to the upwelling in the western region of Aceh during the wet season and vice versa. However, during the transitional season, the flow circulation depends on how the tidal dynamic occurs in the area.

Electrolytic silver ion cell sterilizes water supply

Science.gov (United States)

Albright, C. F.; Gillerman, J. B.

1968-01-01

Electrolytic water sterilizer controls microbial contamination in manned spacecraft. Individual sterilizer cells are self-contained and require no external power or control. The sterilizer generates silver ions which do not impart an unpleasant taste to water.

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.

Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

Directory of Open Access Journals (Sweden)

Alexander Lorz

2017-08-01

Full Text Available Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug’s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large �

Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

Science.gov (United States)

Lorz, Alexander; Botesteanu, Dana-Adriana; Levy, Doron

2017-01-01

Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug’s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/switch-off” increase in the average

Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

KAUST Repository

Lorz, Alexander; Botesteanu, Dana-Adriana; Levy, Doron

2017-01-01

Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug's effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/ switch-off” increase in the average

Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

KAUST Repository

Lorz, Alexander

2017-08-30

Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug\\'s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/ switch-off” increase in the average

Fuel cell/back-up battery hybrid energy conversion systems: Dynamic modeling and harmonic considerations

International Nuclear Information System (INIS)

Fathabadi, Hassan

2015-01-01

Highlights: • Novel technique to completely eliminate the harmful harmonics of fuel cell system. • Presenting a novel high accurate detailed electrochemical dynamic model of fuel cells. • Back-up battery system to compensate the slow dynamic response of fuel cell system. • Exact analysis of real electrochemical reactions occurring inside fuel cells. - Abstract: In this study, a novel dynamic model of fuel cells is presented. High accurate static and dynamic responses of the proposed model are experimentally validated by comparing simulated results with real experimental data. The obtained model together with theoretical results shows that a fuel cell or a fuel cell stack has very slow dynamic response, so that, it cannot adapt itself to the fast variations in load demand. It is shown that for adapting well a fuel cell stack to the load demand, the stack should be equipped with a proposed back-up battery system which compensates the slow dynamic response of the stack by providing a bidirectional path to transmit/absorb the extra instant power. It is proved that the conventional switching waveforms used in the converters of the stacks and back-up systems produce an enormous amount of harmful harmonics. Then, a novel technique is proposed to completely eliminate main harmful harmonics. It is worthwhile to note that all the other techniques only reduce the harmful harmonics. Simulated results verify that the back-up battery system together with applying the proposed technique provide a fast dynamic response for the fuel cell/back-up battery system, and also completely eliminate the main harmful harmonics

Static harmonization of dynamically harmonized Fourier transform ion cyclotron resonance cell.

Science.gov (United States)

Zhdanova, Ekaterina; Kostyukevich, Yury; Nikolaev, Eugene

2017-08-01

Static harmonization in the Fourier transform ion cyclotron resonance cell improves the resolving power of the cell and prevents dephasing of the ion cloud in the case of any trajectory of the charged particle, not necessarily axisymmetric cyclotron (as opposed to dynamic harmonization). We reveal that the Fourier transform ion cyclotron resonance cell with dynamic harmonization (paracell) is proved to be statically harmonized. The volume of the statically harmonized potential distribution increases with an increase in the number of trap segments.

The Dynamical Mechanisms of the Cell Cycle Size Checkpoint

International Nuclear Information System (INIS)

Feng Shi-Fu; Yang Ling; Yan Jie; Liu Zeng-Rong

2012-01-01

Cell division must be tightly coupled to cell growth in order to maintain cell size, whereas the mechanisms of how initialization of mitosis is regulated by cell size remain to be elucidated. We develop a mathematical model of the cell cycle, which incorporates cell growth to investigate the dynamical properties of the size checkpoint in embryos of Xenopus laevis. We show that the size checkpoint is naturally raised from a saddle-node bifurcation, and in a mutant case, the cell loses its size control ability due to the loss of this saddle-node point

POSTFUNDOPLICATION DYSPHAGIA CAUSES SIMILAR WATER INGESTION DYNAMICS AS ACHALASIA

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Roberto Oliveira DANTAS

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

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.

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

Measurement and inference of profile soil-water dynamics at different hillslope positions in a semiarid agricultural watershed

Science.gov (United States)

Green, Timothy R.; Erskine, Robert H.

2011-12-01

Dynamics of profile soil water vary with terrain, soil, and plant characteristics. The objectives addressed here are to quantify dynamic soil water content over a range of slope positions, infer soil profile water fluxes, and identify locations most likely influenced by multidimensional flow. The instrumented 56 ha watershed lies mostly within a dryland (rainfed) wheat field in semiarid eastern Colorado. Dielectric capacitance sensors were used to infer hourly soil water content for approximately 8 years (minus missing data) at 18 hillslope positions and four or more depths. Based on previous research and a new algorithm, sensor measurements (resonant frequency) were rescaled to estimate soil permittivity, then corrected for temperature effects on bulk electrical conductivity before inferring soil water content. Using a mass-conservation method, we analyzed multitemporal changes in soil water content at each sensor to infer the dynamics of water flux at different depths and landscape positions. At summit positions vertical processes appear to control profile soil water dynamics. At downslope positions infrequent overland flow and unsaturated subsurface lateral flow appear to influence soil water dynamics. Crop water use accounts for much of the variability in soil water between transects that are either cropped or fallow in alternating years, while soil hydraulic properties and near-surface hydrology affect soil water variability across landscape positions within each management zone. The observed spatiotemporal patterns exhibit the joint effects of short-term hydrology and long-term soil development. Quantitative methods of analyzing soil water patterns in space and time improve our understanding of dominant soil hydrological processes and provide alternative measures of model performance.

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

Directory of Open Access Journals (Sweden)

Xinyu Li

2016-01-01

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

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.

Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

Science.gov (United States)

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

2018-01-01

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

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

Hybrid bio-photo-electro-chemical cells for solar water splitting.

Science.gov (United States)

Pinhassi, Roy I; Kallmann, Dan; Saper, Gadiel; Dotan, Hen; Linkov, Artyom; Kay, Asaf; Liveanu, Varda; Schuster, Gadi; Adir, Noam; Rothschild, Avner

2016-08-23

Photoelectrochemical water splitting uses solar power to decompose water to hydrogen and oxygen. Here we show how the photocatalytic activity of thylakoid membranes leads to overall water splitting in a bio-photo-electro-chemical (BPEC) cell via a simple process. Thylakoids extracted from spinach are introduced into a BPEC cell containing buffer solution with ferricyanide. Upon solar-simulated illumination, water oxidation takes place and electrons are shuttled by the ferri/ferrocyanide redox couple from the thylakoids to a transparent electrode serving as the anode, yielding a photocurrent density of 0.5 mA cm(-2). Hydrogen evolution occurs at the cathode at a bias as low as 0.8 V. A tandem cell comprising the BPEC cell and a Si photovoltaic module achieves overall water splitting with solar to hydrogen efficiency of 0.3%. These results demonstrate the promise of combining natural photosynthetic membranes and man-made photovoltaic cells in order to convert solar power into hydrogen fuel.

Liquid water breakthrough location distances on a gas diffusion layer of polymer electrolyte membrane fuel cells

Science.gov (United States)

Yu, Junliang; Froning, Dieter; Reimer, Uwe; Lehnert, Werner

2018-06-01

The lattice Boltzmann method is adopted to simulate the three dimensional dynamic process of liquid water breaking through the gas diffusion layer (GDL) in the polymer electrolyte membrane fuel cell. 22 micro-structures of Toray GDL are built based on a stochastic geometry model. It is found that more than one breakthrough locations are formed randomly on the GDL surface. Breakthrough location distance (BLD) are analyzed statistically in two ways. The distribution is evaluated statistically by the Lilliefors test. It is concluded that the BLD can be described by the normal distribution with certain statistic characteristics. Information of the shortest neighbor breakthrough location distance can be the input modeling setups on the cell-scale simulations in the field of fuel cell simulation.

Impact of Interfacial Water Transport in PEMFCs on Cell Performance

International Nuclear Information System (INIS)

Kotaka, Toshikazu; Tabuchi, Yuichiro; Pasaogullari, Ugur; Wang, Chao-Yang

2014-01-01

Coupled cell performance evaluation, liquid water visualization by neutron radiography (NRG) and numerical modeling based on multiphase mixture (M2) model were performed with three types of GDMs: Micro Porous Layer (MPL) free; Carbon Paper (CP) with MPL; and CP free to investigate interfacial liquid water transport phenomena in PEMFCs and its effect on cell performance. The visualized results of MPL free GDM with different wettability of bi-polar plates (BPPs) showed hydrophilic BPP improved liquid water transport at the interface between CP and channel. Numerical modeling results indicated that this difference with BPP wettability was caused by the liquid water coverage difference on CP surface. Thus, controlling liquid water coverage is the one of the key strategies for improving cell performance. Additionally, liquid water distributions across the cell for three types of GDMs were compared and significant difference in liquid water content at the interface between Catalyst Layer (CL) and GDM was observed. Numerical modeling suggests this difference is influenced by the gap at the interface and that the MPL could minimize this effect. The CP free cell (i.e. only MPL) showed the best performance and the lowest liquid water content. There were multiple impacts of interfacial liquid water transport both at CL-GDM and GDM-channel interfaces. High hydrophobicity and fine structure of MPLs contributed to enhanced liquid water transport at GDM-channel interface and as a result reduced the liquid water coverage. At the same time, MPL improves contact at the CL-GDM interface in the same manner as seen in CP with MPL case. Thus, the CP free concept showed the best performance. It is suggested that the design of the interface between each component of the PEMFC has a great impact on cell performance and plays a significant role in achievement of high current density operation and cost reduction in FCEVs

More or less-On the influence of labelling strategies to infer cell population dynamics.

Science.gov (United States)

Gabel, Michael; Regoes, Roland R; Graw, Frederik

2017-01-01

The adoptive transfer of labelled cell populations has been an essential tool to determine and quantify cellular dynamics. The experimental methods to label and track cells over time range from fluorescent dyes over congenic markers towards single-cell labelling techniques, such as genetic barcodes. While these methods have been widely used to quantify cell differentiation and division dynamics, the extent to which the applied labelling strategy actually affects the quantification of the dynamics has not been determined so far. This is especially important in situations where measurements can only be obtained at a single time point, as e.g. due to organ harvest. To this end, we studied the appropriateness of various labelling strategies as characterised by the number of different labels and the initial number of cells per label to quantify cellular dynamics. We simulated adoptive transfer experiments in systems of various complexity that assumed either homoeostatic cellular turnover or cell expansion dynamics involving various steps of cell differentiation and proliferation. Re-sampling cells at a single time point, we determined the ability of different labelling strategies to recover the underlying kinetics. Our results indicate that cell transition and expansion rates are differently affected by experimental shortcomings, such as loss of cells during transfer or sampling, dependent on the labelling strategy used. Furthermore, uniformly distributed labels in the transferred population generally lead to more robust and less biased results than non-equal label sizes. In addition, our analysis indicates that certain labelling approaches incorporate a systematic bias for the identification of complex cell expansion dynamics.

More or less-On the influence of labelling strategies to infer cell population dynamics.

Directory of Open Access Journals (Sweden)

Michael Gabel

Full Text Available The adoptive transfer of labelled cell populations has been an essential tool to determine and quantify cellular dynamics. The experimental methods to label and track cells over time range from fluorescent dyes over congenic markers towards single-cell labelling techniques, such as genetic barcodes. While these methods have been widely used to quantify cell differentiation and division dynamics, the extent to which the applied labelling strategy actually affects the quantification of the dynamics has not been determined so far. This is especially important in situations where measurements can only be obtained at a single time point, as e.g. due to organ harvest. To this end, we studied the appropriateness of various labelling strategies as characterised by the number of different labels and the initial number of cells per label to quantify cellular dynamics. We simulated adoptive transfer experiments in systems of various complexity that assumed either homoeostatic cellular turnover or cell expansion dynamics involving various steps of cell differentiation and proliferation. Re-sampling cells at a single time point, we determined the ability of different labelling strategies to recover the underlying kinetics. Our results indicate that cell transition and expansion rates are differently affected by experimental shortcomings, such as loss of cells during transfer or sampling, dependent on the labelling strategy used. Furthermore, uniformly distributed labels in the transferred population generally lead to more robust and less biased results than non-equal label sizes. In addition, our analysis indicates that certain labelling approaches incorporate a systematic bias for the identification of complex cell expansion dynamics.

Stem Cell Plasticity and Niche Dynamics in Cancer Progression.

Science.gov (United States)

Picco, Noemi; Gatenby, Robert A; Anderson, Alexander R A

2017-03-01

Cancer stem cells (CSCs) have been hypothesized to initiate and drive tumor growth and recurrence due to their self-renewal ability. If correct, this hypothesis implies that successful therapy must focus primarily on eradication of this CSC fraction. However, recent evidence suggests stemness is niche dependent and may represent one of many phenotypic states that can be accessed by many cancer genotypes when presented with specific environmental cues. A better understanding of the relationship of stemness to niche-related phenotypic plasticity could lead to alternative treatment strategies. Here, we investigate the role of environmental context in the expression of stem-like cell properties through in-silico simulation of ductal carcinoma. We develop a two-dimensional hybrid discrete-continuum cellular automata model to describe the single-cell scale dynamics of multicellular tissue formation. Through a suite of simulations, we investigate interactions between a phenotypically heterogeneous cancer cell population and a dynamic environment. We generate homeostatic ductal structures that consist of a mixture of stem and differentiated cells governed by both intracellular and environmental dynamics. We demonstrate that a wide spectrum of tumor-like histologies can result from these structures by varying microenvironmental parameters. Niche driven phenotypic plasticity offers a simple first-principle explanation for the diverse ductal structures observed in histological sections from breast cancer. Conventional models of carcinogenesis largely focus on mutational events. We demonstrate that variations in the environmental niche can produce intraductal cancers independent of genetic changes in the resident cells. Therapies targeting the microenvironmental niche may offer an alternative cancer prevention strategy.

Dynamic contact angle of water-based titanium oxide nanofluid

Science.gov (United States)

2013-01-01

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

Dynamic gene expression for metabolic engineering of mammalian cells in culture.

Science.gov (United States)

Le, Huong; Vishwanathan, Nandita; Kantardjieff, Anne; Doo, Inseok; Srienc, Michael; Zheng, Xiaolu; Somia, Nikunj; Hu, Wei-Shou

2013-11-01

Recombinant mammalian cells are the major hosts for the production of protein therapeutics. In addition to high expression of the product gene, a hyper-producer must also harbor superior phenotypic traits related to metabolism, protein secretion, and growth control. Introduction of genes endowing the relevant hyper-productivity traits is a strategy frequently used to enhance the productivity. Most of such cell engineering efforts have been performed using constitutive expression systems. However, cells respond to various environmental cues and cellular events dynamically according to cellular needs. The use of inducible systems allows for time dependent expression, but requires external manipulation. Ideally, a transgene's expression should be synchronous to the host cell's own rhythm, and at levels appropriate for the objective. To that end, we identified genes with different expression dynamics and intensity ranges using pooled transcriptome data. Their promoters may be used to drive the expression of the transgenes following the desired dynamics. We isolated the promoter of the Thioredoxin-interacting protein (Txnip) gene and demonstrated its capability to drive transgene expression in concert with cell growth. We further employed this Chinese hamster promoter to engineer dynamic expression of the mouse GLUT5 fructose transporter in Chinese hamster ovary (CHO) cells, enabling them to utilize sugar according to cellular needs rather than in excess as typically seen in culture. Thus, less lactate was produced, resulting in a better growth rate, prolonged culture duration, and higher product titer. This approach illustrates a novel concept in metabolic engineering which can potentially be used to achieve dynamic control of cellular behaviors for enhanced process characteristics. © 2013 Published by Elsevier Inc.

Feasibility of solid oxide fuel cell dynamic hydrogen coproduction to meet building demand

Science.gov (United States)

Shaffer, Brendan; Brouwer, Jacob

2014-02-01

A dynamic internal reforming-solid oxide fuel cell system model is developed and used to simulate the coproduction of electricity and hydrogen while meeting the measured dynamic load of a typical southern California commercial building. The simulated direct internal reforming-solid oxide fuel cell (DIR-SOFC) system is controlled to become an electrical load following device that well follows the measured building load data (3-s resolution). The feasibility of the DIR-SOFC system to meet the dynamic building demand while co-producing hydrogen is demonstrated. The resulting thermal responses of the system to the electrical load dynamics as well as those dynamics associated with the filling of a hydrogen collection tank are investigated. The DIR-SOFC system model also allows for resolution of the fuel cell species and temperature distributions during these dynamics since thermal gradients are a concern for DIR-SOFC.

Dynamical mechanisms for sensitive response of aperiodic firing cells to external stimulation

International Nuclear Information System (INIS)

Xie Yong; Xu Jianxue; Hu Sanjue; Kang Yanmei; Yang Hongjun; Duan Yubin

2004-01-01

An interesting phenomenon that aperiodic firing neurons have a higher sensitivity to drugs than periodic firing neurons have been reported for the chronically compressed dorsal root ganglion neurons in rats. In this study, the dynamical mechanisms for such a phenomenon are uncovered from the viewpoint of dynamical systems theory. We use the Rose-Hindmarsh neuron model to illustrate our opinions. Periodic orbit theory is introduced to characterize the dynamical behavior of aperiodic firing neurons. It is considered that bifurcations, crises and sensitive dependence of chaotic motions on control parameters can be the underlying mechanisms. And then, a similar analysis is applied to the modified Chay model describing the firing behavior of pancreatic beta cells. The same dynamical mechanisms can be obtained underlying that aperiodic firing cells are more sensitive to external stimulation than periodic firing ones. As a result, we conjecture that sensitive response of aperiodic firing cells to external stimulation is a universal property of excitable cells

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

Dynamics of human T-cell lymphotropic virus I (HTLV-I) infection of CD4+ T-cells.

Science.gov (United States)

Katri, Patricia; Ruan, Shigui

2004-11-01

Stilianakis and Seydel (Bull. Math. Biol., 1999) proposed an ODE model that describes the T-cell dynamics of human T-cell lymphotropic virus I (HTLV-I) infection and the development of adult T-cell leukemia (ATL). Their model consists of four components: uninfected healthy CD4+ T-cells, latently infected CD4+ T-cells, actively infected CD4+ T-cells, and ATL cells. Mathematical analysis that completely determines the global dynamics of this model has been done by Wang et al. (Math. Biosci., 2002). In this note, we first modify the parameters of the model to distinguish between contact and infectivity rates. Then we introduce a discrete time delay to the model to describe the time between emission of contagious particles by active CD4+ T-cells and infection of pure cells. Using the results in Culshaw and Ruan (Math. Biosci., 2000) in the analysis of time delay with respect to cell-free viral spread of HIV, we study the effect of time delay on the stability of the endemically infected equilibrium. Numerical simulations are presented to illustrate the results.

Dynamic Behaviour and Seismic Response of Ground Supported Cylindrical Water Tanks

Science.gov (United States)

Asha, Joseph; Glory, Joseph

2018-05-01

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

Mitogen-activated protein kinase (MAPK) dynamics determine cell fate in the yeast mating response.

Science.gov (United States)

Li, Yang; Roberts, Julie; AkhavanAghdam, Zohreh; Hao, Nan

2017-12-15

In the yeast Saccharomyces cerevisiae , the exposure to mating pheromone activates a prototypic mitogen-activated protein kinase (MAPK) cascade and triggers a dose-dependent differentiation response. Whereas a high pheromone dose induces growth arrest and formation of a shmoo-like morphology in yeast cells, lower pheromone doses elicit elongated cell growth. Previous population-level analysis has revealed that the MAPK Fus3 plays an important role in mediating this differentiation switch. To further investigate how Fus3 controls the fate decision process at the single-cell level, we developed a specific translocation-based reporter for monitoring Fus3 activity in individual live cells. Using this reporter, we observed strikingly different dynamic patterns of Fus3 activation in single cells differentiated into distinct fates. Cells committed to growth arrest and shmoo formation exhibited sustained Fus3 activation. In contrast, most cells undergoing elongated growth showed either a delayed gradual increase or pulsatile dynamics of Fus3 activity. Furthermore, we found that chemically perturbing Fus3 dynamics with a specific inhibitor could effectively redirect the mating differentiation, confirming the causative role of Fus3 dynamics in driving cell fate decisions. MAPKs mediate proliferation and differentiation signals in mammals and are therapeutic targets in many cancers. Our results highlight the importance of MAPK dynamics in regulating single-cell responses and open up the possibility that MAPK signaling dynamics could be a pharmacological target in therapeutic interventions. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Microscopic dynamics of water around unfolded structures of barstar at room temperature

Energy Technology Data Exchange (ETDEWEB)

Pal, Somedatta; Chakraborty, Kaushik; Khatua, Prabir; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India)

2015-02-07

The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.

Dynamic modeling and experimental investigation of a high temperature PEM fuel cell stack

DEFF Research Database (Denmark)

Nguyen, Gia; Sahlin, Simon Lennart; Andreasen, Søren Juhl

2016-01-01

High temperature polymer fuel cells operating at 100 to 200◦C require simple fuel processing and produce high quality heat that can integrate well with domestic heating systems. Because the transportation of hydrogen is challenging, an alternative option is to reform natural gas on site....... This article presents the development of a dynamic model and the comparison with experimental data from a high temperature proton exchange membrane fuel cell stack operating on hydrogen with carbon monoxide concentrations up to 0.8%, and temperatures from 155 to 175◦C. The dynamic response of the fuel cell...... is investigated with simulated reformate gas. The dynamic response of the fuel cell stack was compared with a step change in current from 0.09 to 0.18 and back to 0.09 A/cm2 . This article shows that the dynamic model calculates the voltage at steady state well. The dynamic response for a change in current shows...

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...

Photoelectrochemical water splitting in separate oxygen and hydrogen cells

Science.gov (United States)

Landman, Avigail; Dotan, Hen; Shter, Gennady E.; Wullenkord, Michael; Houaijia, Anis; Maljusch, Artjom; Grader, Gideon S.; Rothschild, Avner

2017-06-01

Solar water splitting provides a promising path for sustainable hydrogen production and solar energy storage. One of the greatest challenges towards large-scale utilization of this technology is reducing the hydrogen production cost. The conventional electrolyser architecture, where hydrogen and oxygen are co-produced in the same cell, gives rise to critical challenges in photoelectrochemical water splitting cells that directly convert solar energy and water to hydrogen. Here we overcome these challenges by separating the hydrogen and oxygen cells. The ion exchange in our cells is mediated by auxiliary electrodes, and the cells are connected to each other only by metal wires, enabling centralized hydrogen production. We demonstrate hydrogen generation in separate cells with solar-to-hydrogen conversion efficiency of 7.5%, which can readily surpass 10% using standard commercial components. A basic cost comparison shows that our approach is competitive with conventional photoelectrochemical systems, enabling safe and potentially affordable solar hydrogen production.

T-cell dynamics in healthy and HIV-infected individuals

NARCIS (Netherlands)

Vrisekoop, N.

2007-01-01

This thesis focuses on T-cell dynamics in healthy and both treated and untreated HIV-infected individuals. Although the progressive decline in CD4+ T-cell numbers is the hallmark of HIV infection, the mechanisms behind this depletion remain controversial. Currently the most prevailing ideas include

Mutation dynamics and fitness effects followed in single cells.

Science.gov (United States)

Robert, Lydia; Ollion, Jean; Robert, Jerome; Song, Xiaohu; Matic, Ivan; Elez, Marina

2018-03-16

Mutations have been investigated for more than a century but remain difficult to observe directly in single cells, which limits the characterization of their dynamics and fitness effects. By combining microfluidics, time-lapse imaging, and a fluorescent tag of the mismatch repair system in Escherichia coli , we visualized the emergence of mutations in single cells, revealing Poissonian dynamics. Concomitantly, we tracked the growth and life span of single cells, accumulating ~20,000 mutations genome-wide over hundreds of generations. This analysis revealed that 1% of mutations were lethal; nonlethal mutations displayed a heavy-tailed distribution of fitness effects and were dominated by quasi-neutral mutations with an average cost of 0.3%. Our approach has enabled the investigation of single-cell individuality in mutation rate, mutation fitness costs, and mutation interactions. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

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

Science.gov (United States)

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

2008-01-01

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

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

Hardware-in-the-loop vehicle system including dynamic fuel cell model

Energy Technology Data Exchange (ETDEWEB)

Lemes, Z.; Lenhart, T.; Braun, M.; Maencher, H. [MAGNUM Automatisierungstechnik GmbH, Darmstadt (Germany)

2005-07-01

In order to reduce costs and accelerate the development of fuel cells and systems the usage of hardware-in-the-loop (HIL) testing and dynamic modelling opens new possibilities. The dynamic model of a proton exchange membrane fuel cell (PEMFC) together with a vehicle model is used to carry out a comprehensive system investigation, which allows designing and optimising the behaviour of the components and the entire fuel cell system. The set-up of a HIL system enables real time interaction between the selected hardware and the model. (orig.)

Cellular population dynamics control the robustness of the stem cell niche

Directory of Open Access Journals (Sweden)

Adam L. MacLean

2015-11-01

Full Text Available Within populations of cells, fate decisions are controlled by an indeterminate combination of cell-intrinsic and cell-extrinsic factors. In the case of stem cells, the stem cell niche is believed to maintain ‘stemness’ through communication and interactions between the stem cells and one or more other cell-types that contribute to the niche conditions. To investigate the robustness of cell fate decisions in the stem cell hierarchy and the role that the niche plays, we introduce simple mathematical models of stem and progenitor cells, their progeny and their interplay in the niche. These models capture the fundamental processes of proliferation and differentiation and allow us to consider alternative possibilities regarding how niche-mediated signalling feedback regulates the niche dynamics. Generalised stability analysis of these stem cell niche systems enables us to describe the stability properties of each model. We find that although the number of feasible states depends on the model, their probabilities of stability in general do not: stem cell–niche models are stable across a wide range of parameters. We demonstrate that niche-mediated feedback increases the number of stable steady states, and show how distinct cell states have distinct branching characteristics. The ecological feedback and interactions mediated by the stem cell niche thus lend (surprisingly high levels of robustness to the stem and progenitor cell population dynamics. Furthermore, cell–cell interactions are sufficient for populations of stem cells and their progeny to achieve stability and maintain homeostasis. We show that the robustness of the niche – and hence of the stem cell pool in the niche – depends only weakly, if at all, on the complexity of the niche make-up: simple as well as complicated niche systems are capable of supporting robust and stable stem cell dynamics.

Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

2014-07-01

Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

Assessing the Nano-Dynamics of the Cell Surface

Energy Technology Data Exchange (ETDEWEB)

Bae, Chil Man [Dept. of Physiology and Biophysics, State University of New York, Buffalo (United States); Park, Ik Keun [Mechanical Engineering, Seoul National University of Technology, Seoul (Korea, Republic of); Bulter, Peter J. [Dept. of Bioengineering, The Pennsylvania State University, University Park (United States)

2012-06-15

It is important to know the mechanism of cell membrane fluctuation because it can be readout for the nanomechanical interaction between cytoskeleton and plasma membrane. Traditional techniques, however, have drawbacks such as probe contact with the cell surface, complicate analysis, and limit spatial and temporal resolution. In this study, we developed a new system for non-contact measurement of nano-scale localized-cell surface dynamics using modified-scanning ion-conductance microscopy. With 2 nm resolution, we determined that endothelial cells have local membrane fluctuations of -20 nm, actin depolymerization causes increase in fluctuation amplitude, and ATP depletion abolishes all membrane fluctuations.

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.

The water proton spin-lattice relaxation times in virus-infected cells

International Nuclear Information System (INIS)

Valensin, G.; Gaggelli, E.; Tiezzi, E.; Valensin, P.E.; Bianchi Bandinelli, M.L.

1979-01-01

The water proton spin-lattice relaxation times in HEp-2 cell cultures were determined immediately after 1 h of polio-virus adsorption. The shortening of the water T 1 was closely related to the multiplicity of infection, allowing direct inspections of the virus-cell interaction since the first steps of the infectious cycle. Virus-induced structural and conformational changes of cell constituents were suggested to be detectable by NMR investigation of cell water. (Auth.)

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

Science.gov (United States)

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

2016-01-20

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

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

Population dynamics in vasopressin cells.

Science.gov (United States)

Leng, Gareth; Brown, Colin; Sabatier, Nancy; Scott, Victoria

2008-01-01

Most neurons sense and code change, and when presented with a constant stimulus they adapt, so as to be able to detect a fresh change. However, for some things it is important to know their absolute level; to encode such information, neurons must sustain their response to an unchanging stimulus while remaining able to respond to a change in that stimulus. One system that encodes the absolute level of a stimulus is the vasopressin system, which generates a hormonal signal that is proportional to plasma osmolality. Vasopressin cells sense plasma osmolality and secrete appropriate levels of vasopressin from the neurohypophysis as needed to control water excretion; this requires sustained secretion under basal conditions and the ability to increase (or decrease) secretion should plasma osmolality change. Here we explore the mechanisms that enable vasopressin cells to fulfill this function, and consider how coordination between the cells might distribute the secretory load across the population of vasopressin cells. 2008 S. Karger AG, Basel.

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

A Transient Model for Fuel Cell Cathode-Water Propagation Behavior inside a Cathode after a Step Potential

Directory of Open Access Journals (Sweden)

Der-Sheng Chan

2010-04-01

Full Text Available Most of the voltage losses of proton exchange membrane fuel cells (PEMFC are due to the sluggish kinetics of oxygen reduction on the cathode and the low oxygen diffusion rate inside the flooded cathode. To simulate the transient flooding in the cathode of a PEMFC, a transient model was developed. This model includes the material conservation of oxygen, vapor, water inside the gas diffusion layer (GDL and micro-porous layer (MPL, and the electrode kinetics in the cathode catalyst layer (CL. The variation of hydrophobicity of each layer generated a wicking effect that moves water from one layer to the other. Since the GDL, MPL, and CL are made of composite materials with different hydrophilic and hydrophobic properties, a linear function of saturation was used to calculate the wetting contact angle of these composite materials. The balance among capillary force, gas/liquid pressure, and velocity of water in each layer was considered. Therefore, the dynamic behavior of PEMFC, with saturation transportation taken into account, was obtained in this study. A step change of the cell voltage was used to illustrate the transient phenomena of output current, water movement, and diffusion of oxygen and water vapor across the entire cathode.

Swimming motility plays a key role in the stochastic dynamics of cell clumping

International Nuclear Information System (INIS)

Qi, Xianghong; Nellas, Ricky B; Byrn, Matthew W; Russell, Matthew H; Bible, Amber N; Alexandre, Gladys; Shen, Tongye

2013-01-01

Dynamic cell-to-cell interactions are a prerequisite to many biological processes, including development and biofilm formation. Flagellum induced motility has been shown to modulate the initial cell–cell or cell–surface interaction and to contribute to the emergence of macroscopic patterns. While the role of swimming motility in surface colonization has been analyzed in some detail, a quantitative physical analysis of transient interactions between motile cells is lacking. We examined the Brownian dynamics of swimming cells in a crowded environment using a model of motorized adhesive tandem particles. Focusing on the motility and geometry of an exemplary motile bacterium Azospirillum brasilense, which is capable of transient cell–cell association (clumping), we constructed a physical model with proper parameters for the computer simulation of the clumping dynamics. By modulating mechanical interaction (‘stickiness’) between cells and swimming speed, we investigated how equilibrium and active features affect the clumping dynamics. We found that the modulation of active motion is required for the initial aggregation of cells to occur at a realistic time scale. Slowing down the rotation of flagellar motors (and thus swimming speeds) is correlated to the degree of clumping, which is consistent with the experimental results obtained for A. brasilense. (paper)

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

NARCIS (Netherlands)

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

1993-01-01

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

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.

Cell growth and protein synthesis of unicellular green alga Chlamydomonas in heavy water

International Nuclear Information System (INIS)

Ishida, M.R.

1983-01-01

The effects of heavy water on the cell growth and protein synthesis of the photoautotrophically growing Chlamydomonas cells were studied. The growth rate of the cells is inversely proportional to the concentrations of heavy water. The cells can barely live in 90% heavy water, but they die in 99.85% heavy water within a few days. Incorporation of 14 Cleucine into cells is markedly stimulated by heavy water of various concentrations between 30 and 99.85% in the case of the short time incubation. Contrary to this, in the long time incubation as several days, heavy water inhibits the protein synthesis. Such two modes of the protein synthetic activities are dependent upon the incubation time of the cells grown photoautotrophically in the heavy water media. (author)

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balance

Science.gov (United States)

Tang, G.; Bartlein, P. J.

2012-01-01

Water balance models of simple structure are easier to grasp and more clearly connect cause and effect than models of complex structure. Such models are essential for studying large spatial scale land surface water balance in the context of climate and land cover change, both natural and anthropogenic. This study aims to (i) develop a large spatial scale water balance model by modifying a dynamic global vegetation model (DGVM), and (ii) test the model's performance in simulating actual evapotranspiration (ET), soil moisture and surface runoff for the coterminous United States (US). Toward these ends, we first introduced development of the "LPJ-Hydrology" (LH) model by incorporating satellite-based land covers into the Lund-Potsdam-Jena (LPJ) DGVM instead of dynamically simulating them. We then ran LH using historical (1982-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells. The simulated ET, soil moisture and surface runoff were compared to existing sets of observed or simulated data for the US. The results indicated that LH captures well the variation of monthly actual ET (R2 = 0.61, p 0.46, p 0.52) with observed values over the years 1982-2006, respectively. The modeled spatial patterns of annual ET and surface runoff are in accordance with previously published data. Compared to its predecessor, LH simulates better monthly stream flow in winter and early spring by incorporating effects of solar radiation on snowmelt. Overall, this study proves the feasibility of incorporating satellite-based land-covers into a DGVM for simulating large spatial scale land surface water balance. LH developed in this study should be a useful tool for studying effects of climate and land cover change on land surface hydrology at large spatial scales.

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.

Dynamically slow processes in supercooled water confined between hydrophobic plates

International Nuclear Information System (INIS)

Franzese, Giancarlo; Santos, Francisco de los

2009-01-01

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

MEMS-based dynamic cell-to-cell culture platforms using electrochemical surface modifications

International Nuclear Information System (INIS)

Chang, Jiyoung; Lin, Liwei; Yoon, Sang-Hee; Mofrad, Mohammad R K

2011-01-01

MEMS-based biological platforms with the capability of both spatial placements and time releases of living cells for cell-to-cell culture experiments have been designed and demonstrated utilizing electrochemical surface modification effects. The spatial placement is accomplished by electrochemical surface modification of substrate surfaces to be either adhesive or non-adhesive for living cells. The time control is achieved by the electrical activation of the selective indium tin oxide co-culture electrode to allow the migration of living cells onto the electrode to start the cell-to-cell culture studies. Prototype devices have a three-electrode design with an electrode size of 50 × 50 µm 2 and the separation gaps of 2 µm between them. An electrical voltage of −1.5 V has been used to activate the electrodes independently and sequentially to demonstrate the dynamic cell-to-cell culture experiments of NIH 3T3 fibroblast and Madin Darby canine kidney cells. As such, this MEMS platform could be a basic yet versatile tool to characterize transient cell-to-cell interactions

Arabidopsis Regenerating Protoplast: A Powerful Model System for Combining the Proteomics of Cell Wall Proteins and the Visualization of Cell Wall Dynamics

Science.gov (United States)

Yokoyama, Ryusuke; Kuki, Hiroaki; Kuroha, Takeshi; Nishitani, Kazuhiko

2016-01-01

The development of a range of sub-proteomic approaches to the plant cell wall has identified many of the cell wall proteins. However, it remains difficult to elucidate the precise biological role of each protein and the cell wall dynamics driven by their actions. The plant protoplast provides an excellent means not only for characterizing cell wall proteins, but also for visualizing the dynamics of cell wall regeneration, during which cell wall proteins are secreted. It therefore offers a unique opportunity to investigate the de novo construction process of the cell wall. This review deals with sub-proteomic approaches to the plant cell wall through the use of protoplasts, a methodology that will provide the basis for further exploration of cell wall proteins and cell wall dynamics. PMID:28248244

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.

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

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

Science.gov (United States)

Xiao, Perry; Imhof, Robert E

2012-10-01

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

Temporal dynamics of distinct CA1 cell populations during unconscious state induced by ketamine.

Directory of Open Access Journals (Sweden)

Hui Kuang

2010-12-01

Full Text Available Ketamine is a widely used dissociative anesthetic which can induce some psychotic-like symptoms and memory deficits in some patients during the post-operative period. To understand its effects on neural population dynamics in the brain, we employed large-scale in vivo ensemble recording techniques to monitor the activity patterns of simultaneously recorded hippocampal CA1 pyramidal cells and various interneurons during several conscious and unconscious states such as awake rest, running, slow wave sleep, and ketamine-induced anesthesia. Our analyses reveal that ketamine induces distinct oscillatory dynamics not only in pyramidal cells but also in at least seven different types of CA1 interneurons including putative basket cells, chandelier cells, bistratified cells, and O-LM cells. These emergent unique oscillatory dynamics may very well reflect the intrinsic temporal relationships within the CA1 circuit. It is conceivable that systematic characterization of network dynamics may eventually lead to better understanding of how ketamine induces unconsciousness and consequently alters the conscious mind.

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

Science.gov (United States)

Bruneval, Fabien; Donadio, Davide; Parrinello, Michele

2007-10-25

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

Hybrid bio-photo-electro-chemical cells for solar water splitting

OpenAIRE

Pinhassi, Roy I.; Kallmann, Dan; Saper, Gadiel; Dotan, Hen; Linkov, Artyom; Kay, Asaf; Liveanu, Varda; Schuster, Gadi; Adir, Noam; Rothschild, Avner

2016-01-01

Photoelectrochemical water splitting uses solar power to decompose water to hydrogen and oxygen. Here we show how the photocatalytic activity of thylakoid membranes leads to overall water splitting in a bio-photo-electro-chemical (BPEC) cell via a simple process. Thylakoids extracted from spinach are introduced into a BPEC cell containing buffer solution with ferricyanide. Upon solar-simulated illumination, water oxidation takes place and electrons are shuttled by the ferri/ferrocyanide redox...

Exploring Neural Cell Dynamics with Digital Holographic Microscopy

KAUST Repository

Marquet, Pierre; Jourdain, Pascal; Boss, Daniel; Depeursinge, Christian D.; Magistretti, Pierre J.

2013-01-01

In this talk, I will present how digital holographic microscopy, as a powerful quantitative phase technique, can non-invasively measure cell dynamics and especially resolve local neuronal network activity through simultaneous multiple site optical recording.

Exploring Neural Cell Dynamics with Digital Holographic Microscopy

KAUST Repository

Marquet, Pierre

2013-04-21

In this talk, I will present how digital holographic microscopy, as a powerful quantitative phase technique, can non-invasively measure cell dynamics and especially resolve local neuronal network activity through simultaneous multiple site optical recording.

Dynamics of water molecules in the active-site cavity of human cytochromes P450

DEFF Research Database (Denmark)

Rydberg, Patrik; Rod, Thomas Holm; Olsen, Lars

2007-01-01

We have studied the dynamics of water molecules in six crystal structures of four human cytochromes P450, 2A6, 2C8, 2C9, and 3A4, with molecular dynamics simulations. In the crystal structures, only a few water molecules are seen and the reported sizes of the active-site cavity vary a lot....... In the simulations, the cavities are completely filled with water molecules, although with approximately 20% lower density than in bulk water. The 2A6 protein differs from the other three in that it has a very small cavity with only two water molecules and no exchange with the surroundings. The other three proteins...... channels, through which there is a quite frequent exchange of water molecules (one molecule is exchanged every 30-200 ps), except in 2A6. Most of the channels are observed also in the crystal structures, but two to three channels in each protein open only during the simulations. There are no water...

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.

Nonlinear Dynamic Theory of Acute Cell Injuries and Brain Ischemia

Science.gov (United States)

Taha, Doaa; Anggraini, Fika; Degracia, Donald; Huang, Zhi-Feng

2015-03-01

Cerebral ischemia in the form of stroke and cardiac arrest brain damage affect over 1 million people per year in the USA alone. In spite of close to 200 clinical trials and decades of research, there are no treatments to stop post-ischemic neuron death. We have argued that a major weakness of current brain ischemia research is lack of a deductive theoretical framework of acute cell injury to guide empirical studies. A previously published autonomous model based on the concept of nonlinear dynamic network was shown to capture important facets of cell injury, linking the concept of therapeutic to bistable dynamics. Here we present an improved, non-autonomous formulation of the nonlinear dynamic model of cell injury that allows multiple acute injuries over time, thereby allowing simulations of both therapeutic treatment and preconditioning. Our results are connected to the experimental data of gene expression and proteomics of neuron cells. Importantly, this new model may be construed as a novel approach to pharmacodynamics of acute cell injury. The model makes explicit that any pro-survival therapy is always a form of sub-lethal injury. This insight is expected to widely influence treatment of acute injury conditions that have defied successful treatment to date. This work is supported by NIH NINDS (NS081347) and Wayne State University President's Research Enhancement Award.

NMR water-proton spin-lattice relaxation time of human red blood cells and red blood cell suspensions

International Nuclear Information System (INIS)

Sullivan, S.G.; Rosenthal, J.S.; Winston, A.; Stern, A.

1988-01-01

NMR water-proton spin-lattice relaxation times were studied as probes of water structure in human red blood cells and red blood cell suspensions. Normal saline had a relaxation time of about 3000 ms while packed red blood cells had a relaxation time of about 500 ms. The relaxation time of a red blood cell suspension at 50% hematocrit was about 750 ms showing that surface charges and polar groups of the red cell membrane effectively structure extracellular water. Incubation of red cells in hypotonic saline increases relaxation time whereas hypertonic saline decreases relaxation time. Relaxation times varied independently of mean corpuscular volume and mean corpuscular hemoglobin concentration in a sample population. Studies with lysates and resealed membrane ghosts show that hemoglobin is very effective in lowering water-proton relaxation time whereas resealed membrane ghosts in the absence of hemoglobin are less effective than intact red cells. 9 refs.; 3 figs.; 1 table

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

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.

Revealing the Dynamics of Platinum Nanoparticle Catalysts on Carbon in Oxygen and Water Using Environmental TEM

Energy Technology Data Exchange (ETDEWEB)

Luo, Langli [Environmental; Engelhard, Mark H. [Environmental; Shao, Yuyan [Environmental; Wang, Chongmin [Environmental

2017-10-02

Deactivation of supported metal nanoparticle catalysts, especially in relevant gas condition, is a critical challenge for many technological applications, including heterogeneous catalysis, electrocatalysis, fuel cells, biomedical imaging and drug delivery. It has been far more commonly realized that deactivation of catalysts stems from surface area loss due to particle coarsening, however, for which the mechanism remains largely unclear. Herein, we use aberration corrected environmental transmission electron microscopy, at atomic level, to in-situ observe the dynamics of Pt catalyst in fuel cell relevant gas conditions. Particles migration and coalescence is observed to be the dominant coarsening process. As compared with the case of H2O, O2 promotes Pt nanoparticle migration on carbon surface. Surprisingly, coating Pt/carbon with a nanofilm of electrolyte (Nafion ionomer) leads to a faster migration of Pt in H2O than in O2, a consequence of Nafion-carbon interface water “lubrication” effect. Atomically, the particles coalescence is featured by re-orientation of particles towards lattice matching, a process driven by orientation dependent van der Waals force. These results provide direct observations of dynamics of metal nanoparticles at critical surface/interface under relevant conditions and yield significant insights into the multi-phase interaction in related technological processes.

Dynamic modeling of a three-stage low-temperature ethanol reformer for fuel cell application

Energy Technology Data Exchange (ETDEWEB)

Garcia, Vanesa M; Serra, Maria [Institut de Robotica i Informatica Industrial (CSIC-UPC), Llorens i Artigas 4-6, 08028 Barcelona (Spain); Lopez, Eduardo; Llorca, Jordi [Institut de Tecniques Energetiques, Universitat Politecnica de Catalunya, Diagonal 647, ed. ETSEIB, 08028 Barcelona (Spain)

2009-07-01

A low-temperature ethanol reformer based on a cobalt catalyst for the production of hydrogen has been designed aiming the feed of a fuel cell for an autonomous low-scale power production unit. The reformer comprises three stages: ethanol dehydrogenation to acetaldehyde and hydrogen over SnO{sub 2} followed by acetaldehyde steam reforming over Co(Fe)/ZnO catalyst and water gas shift reaction. Kinetic data have been obtained under different experimental conditions and a dynamic model has been developed for a tubular reformer loaded with catalytic monoliths for the production of the hydrogen required to feed a 1 kW PEMFC. (author)

Fluxes of water through aquaporin 9 weaken membrane-cytoskeleton anchorage and promote formation of membrane protrusions.

Directory of Open Access Journals (Sweden)

Thommie Karlsson

Full Text Available All modes of cell migration require rapid rearrangements of cell shape, allowing the cell to navigate within narrow spaces in an extracellular matrix. Thus, a highly flexible membrane and a dynamic cytoskeleton are crucial for rapid cell migration. Cytoskeleton dynamics and tension also play instrumental roles in the formation of different specialized cell membrane protrusions, viz. lamellipodia, filopodia, and membrane blebs. The flux of water through membrane-anchored water channels, known as aquaporins (AQPs has recently been implicated in the regulation of cell motility, and here we provide novel evidence for the role of AQP9 in the development of various forms of membrane protrusion. Using multiple imaging techniques and cellular models we show that: (i AQP9 induced and accumulated in filopodia, (ii AQP9-associated filopodial extensions preceded actin polymerization, which was in turn crucial for their stability and dynamics, and (iii minute, local reductions in osmolarity immediately initiated small dynamic bleb-like protrusions, the size of which correlated with the reduction in osmotic pressure. Based on this, we present a model for AQP9-induced membrane protrusion, where the interplay of water fluxes through AQP9 and actin dynamics regulate the cellular protrusive and motile activity of cells.

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.

Observation of dynamic water microadsorption on Au surface

Energy Technology Data Exchange (ETDEWEB)

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

2014-05-15

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

Dynamic water exercise in individuals with late poliomyelitis.

Science.gov (United States)

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

2001-01-01

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

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

Science.gov (United States)

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

2018-06-01

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

Slug controls stem/progenitor cell growth dynamics during mammary gland morphogenesis.

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Mayssa Nassour

Full Text Available Morphogenesis results from the coordination of distinct cell signaling pathways controlling migration, differentiation, apoptosis, and proliferation, along stem/progenitor cell dynamics. To decipher this puzzle, we focused on epithelial-mesenchymal transition (EMT "master genes". EMT has emerged as a unifying concept, involving cell-cell adhesion, migration and apoptotic pathways. EMT also appears to mingle with stemness. However, very little is known on the physiological role and relevance of EMT master-genes. We addressed this question during mammary morphogenesis. Recently, a link between Slug/Snai2 and stemness has been described in mammary epithelial cells, but EMT master genes actual localization, role and targets during mammary gland morphogenesis are not known and we focused on this basic question.Using a Slug-lacZ transgenic model and immunolocalization, we located Slug in a distinct subpopulation covering about 10-20% basal cap and duct cells, mostly cycling cells, coexpressed with basal markers P-cadherin, CK5 and CD49f. During puberty, Slug-deficient mammary epithelium exhibited a delayed development after transplantation, contained less cycling cells, and overexpressed CK8/18, ER, GATA3 and BMI1 genes, linked to luminal lineage. Other EMT master genes were overexpressed, suggesting compensation mechanisms. Gain/loss-of-function in vitro experiments confirmed Slug control of mammary epithelial cell luminal differentiation and proliferation. In addition, they showed that Slug enhances specifically clonal mammosphere emergence and growth, cell motility, and represses apoptosis. Strikingly, Slug-deprived mammary epithelial cells lost their potential to generate secondary clonal mammospheres.We conclude that Slug pathway controls the growth dynamics of a subpopulation of cycling progenitor basal cells during mammary morphogenesis. Overall, our data better define a key mechanism coordinating cell lineage dynamics and morphogenesis, and