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Sample records for liquid water simulated

  1. Water at silica/liquid water interfaces investigated by DFT-MD simulations

    Science.gov (United States)

    Gaigeot, Marie-Pierre

    This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

  2. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    International Nuclear Information System (INIS)

    Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo

    2015-01-01

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems

  3. On the application of accelerated molecular dynamics to liquid water simulations.

    Science.gov (United States)

    de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

    2006-11-16

    Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

  4. Ice versus liquid water saturation in simulations of the indian summer monsoon

    Science.gov (United States)

    Glazer, Russell H.; Misra, Vasubandhu

    2018-02-01

    At the same temperature, below 0 °C, the saturation vapor pressure (SVP) over ice is slightly less than the SVP over liquid water. Numerical models use the Clausius-Clapeyron relation to calculate the SVP and relative humidity, but there is not a consistent method for the treatment of saturation above the freezing level where ice and mixed-phase clouds may be present. In the context of current challenges presented by cloud microphysics in climate models, we argue that a better understanding of the impact that this treatment has on saturation-related processes like cloud formation and precipitation, is needed. This study explores the importance of the SVP calculation through model simulations of the Indian summer monsoon (ISM) using the regional spectral model (RSM) at 15 km grid spacing. A combination of seasonal and multiyear simulations is conducted with two saturation parameterizations. In one, the SVP over liquid water is prescribed through the entire atmospheric column (woIce), and in another the SVP over ice is used above the freezing level (wIce). When SVP over ice is prescribed, a thermodynamic drying of the middle and upper troposphere above the freezing level occurs due to increased condensation. In the wIce runs, the model responds to the slight decrease in the saturation condition by increasing, relative to the SVP over liquid water only run, grid-scale condensation of water. Increased grid-scale mean seasonal precipitation is noted across the ISM region in the simulation with SVP over ice prescribed. Modification of the middle and upper troposphere moisture results in a decrease in mean seasonal mid-level cloud amount and an increase in high cloud amount when SVP over ice is prescribed. Multiyear simulations strongly corroborate the qualitative results found in the seasonal simulations regarding the impact of ice versus liquid water SVP on the ISM's mean precipitation and moisture field. The mean seasonal rainfall difference over All India between w

  5. 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

  6. Simulation of Water Level Fluctuations in a Hydraulic System Using a Coupled Liquid-Gas Model

    Directory of Open Access Journals (Sweden)

    Chao Wang

    2015-08-01

    Full Text Available A model for simulating vertical water level fluctuations with coupled liquid and gas phases is presented. The Preissmann implicit scheme is used to linearize the governing equations for one-dimensional transient flow for both liquid and gas phases, and the linear system is solved using the chasing method. Some classical cases for single liquid and gas phase transients in pipelines and networks are studied to verify that the proposed methods are accurate and reliable. The implicit scheme is extended using a dynamic mesh to simulate the water level fluctuations in a U-tube and an open surge tank without consideration of the gas phase. Methods of coupling liquid and gas phases are presented and used for studying the transient process and interaction between the phases, for gas phase limited in a chamber and gas phase transported in a pipeline. In particular, two other simplified models, one neglecting the effect of the gas phase on the liquid phase and the other one coupling the liquid and gas phases asynchronously, are proposed. The numerical results indicate that the asynchronous model performs better, and are finally applied to a hydropower station with surge tanks and air shafts to simulate the water level fluctuations and air speed.

  7. Simulation of water vapor condensation on LOX droplet surface using liquid nitrogen

    Science.gov (United States)

    Powell, Eugene A.

    1988-01-01

    The formation of ice or water layers on liquid oxygen (LOX) droplets in the Space Shuttle Main Engine (SSME) environment was investigated. Formulation of such ice/water layers is indicated by phase-equilibrium considerations under conditions of high partial pressure of water vapor (steam) and low LOX droplet temperature prevailing in the SSME preburner or main chamber. An experimental investigation was begun using liquid nitrogen as a LOX simulant. A monodisperse liquid nitrogen droplet generator was developed which uses an acoustic driver to force the stream of liquid emerging from a capillary tube to break up into a stream of regularly space uniformly sized spherical droplets. The atmospheric pressure liquid nitrogen in the droplet generator reservoir was cooled below its boiling point to prevent two phase flow from occurring in the capillary tube. An existing steam chamber was modified for injection of liquid nitrogen droplets into atmospheric pressure superheated steam. The droplets were imaged using a stroboscopic video system and a laser shadowgraphy system. Several tests were conducted in which liquid nitrogen droplets were injected into the steam chamber. Under conditions of periodic droplet formation, images of 600 micron diameter liquid nitrogen droplets were obtained with the stroboscopic video systems.

  8. Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions

    Energy Technology Data Exchange (ETDEWEB)

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M

    2004-12-02

    A series of first principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T = 298 K and p = 1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble requires a reconsideration of the suitability of the typical charge density cutoff and the regular grid generation method previously used for the computation of the electrostatic energy in first principles simulations in the microcanonical or canonical ensembles. In particular, it is noted that a much higher cutoff is needed and that the most computationally efficient method of creating grids can result in poor simulations. Analysis of the simulation trajectories using a very large charge density cutoff at 1200 Ry and four different grid generation methods point to a substantially underestimated liquid density of about 0.85 g/cm{sup 3} resulting in a somewhat understructured liquid (with a value of about 2.7 for the height of the first peak in the oxygen/oxygen radial distribution function) for BLYP-GTH water at ambient conditions.

  9. Simulating liquid water for determining its structural and transport properties

    International Nuclear Information System (INIS)

    Arismendi-Arrieta, Daniel; Medina, Juan S.; Fanourgakis, George S.; Prosmiti, Rita; Delgado-Barrio, Gerardo

    2014-01-01

    Molecular dynamics simulations are carried out for calculating structural and transport properties of pure liquid water, such as radial distribution functions and self-diffusion and viscosity coefficients, respectively. We employed reparameterized versions of the ab initio water potential by Niesar, Clementi and Corongiu (NCC). In order to investigate the role of the electrostatic contribution, the partial charges of the NCC model are adjusted so that to reproduce the dipole moment values of the SPC/E, SPC/Fw and TIP4P/2005 water models. The single and collective transport coefficients are obtained by employing the Green–Kubo relations at various temperatures. Additionally, in order to overcome convergence difficulties arising from the long correlation times of the stress-tensor autocorrelation functions, a previously reported fitting scheme was employed. The present results indicate that there is a significant relationship between the dipole moment value of the model, and the calculated transport coefficients. We found that by adjusting the molecular dipole moment of the NCC to the value of the TIP4P/2005, the obtained values for the self-diffusion and viscosity coefficients are in better agreement with experiment, compared to the values obtained with the original NCC model. Even though the predictions of the present model exhibits an overall correct behavior, we conclude that further improvements are still required. In order to achieve that, a careful reparameterization of the repulsion–dispersion terms of the potential model is proposed. Also, the effect of the inclusion of many-body effects such as polarizability, should also be investigated. - Highlights: ► Transport properties of liquid water are important in bio-simulations. ► Self-diffusion coefficient, shear and bulk viscosities calculations from NVE molecular dynamics simulations. ► Their comparison with experimental data provides information on intermolecular forces, and serve to develop water

  10. 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.

  11. Bond-Valence Constraints on Liquid Water Structure

    International Nuclear Information System (INIS)

    Bickmore, Barry R.; Rosso, Kevin M.; Brown, I. David; Kerisit, Sebastien N.

    2009-01-01

    The recent controversy about the structure of liquid water pits a new model involving water molecules in relatively stable rings-and-chains structures against the standard model that posits water molecules in distorted tetrahedral coordination. Molecular dynamics (MD) simulations 'both classical and ab initio' almost uniformly support the standard model, but since none of them can yet reproduce all the anomalous properties of water, they leave room for doubt. We argue that it is possible to evaluate these simulations by testing them against their adherence to the bond-valence model, a well known, and quantitatively accurate, empirical summary of the behavior of atoms in the bonded networks of inorganic solids. Here we use the results of ab initio molecular dynamics simulations of ice, water, and several solvated aqueous species to show that the valence sum rule (the first axiom of the bond-valence model,) is followed in both solid and liquid bond networks. We then test MD simulations of water, employing several popular potential models, against this criterion and the experimental O-O radial distribution function. It appears that most of those tested cannot satisfy both criteria well, except TIP4P and TIP5P. If the valence sum rule really can be applied to simulated liquid structures, then it follows that the bonding behaviors of atoms in liquids are in some ways identical to those in solids. We support this interpretation by showing that the simulations produce O-H-O geometries completely consistent with the range of geometries available in solids, and the distributions of instantaneous valence sums reaching the atoms in both the ice and liquid water simulations are essentially identical. Taken together, this is powerful evidence in favor of the standard distorted tetrahedral model of liquid water structure

  12. Geant4-DNA simulation of electron slowing-down spectra in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Incerti, S., E-mail: sebastien.incerti@tdt.edu.vn [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Univ. Bordeaux, CENBG, UMR 5797, F-33170, Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Kyriakou, I. [Medical Physics Laboratory, University of Ioannina Medical School, 45110 Ioannina (Greece); Tran, H.N. [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam)

    2017-04-15

    This work presents the simulation of monoenergetic electron slowing-down spectra in liquid water by the Geant4-DNA extension of the Geant4 Monte Carlo toolkit (release 10.2p01). These spectra are simulated for several incident energies using the most recent Geant4-DNA physics models, and they are compared to literature data. The influence of Auger electron production is discussed. For the first time, a dedicated Geant4-DNA example allowing such simulations is described and is provided to Geant4 users, allowing further verification of Geant4-DNA track structure simulation capabilities.

  13. Radiobiological application of simulation of low-energy electron transport in liquid water

    International Nuclear Information System (INIS)

    Eudaldo Puell, Teresa.

    1979-01-01

    A Monte-Carlo transport simulation method, so-called event-after-event method provide results about trajectories of low-energy electrons, slowing-down in liquid water. A radiosensitive target model constituted by water cylindrical volumes, like the ones which surround the DNA molecule, is taken into consideration. The results characterizing the primary physical stage of radiation action, such as, space ionization distributions, interionization distance distributions ..., are obtained in some configurations constituted by single or several targets, in order to approach the biological reality [fr

  14. Heating-induced glass-glass and glass-liquid transformations in computer simulations of water

    Science.gov (United States)

    Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

    2014-03-01

    Water exists in at least two families of glassy states, broadly categorized as the low-density (LDA) and high-density amorphous ice (HDA). Remarkably, LDA and HDA can be reversibly interconverted via appropriate thermodynamic paths, such as isothermal compression and isobaric heating, exhibiting first-order-like phase transitions. We perform out-of-equilibrium molecular dynamics simulations of glassy water using the ST2 model to study the evolution of LDA and HDA upon isobaric heating. Depending on pressure, glass-to-glass, glass-to-crystal, glass-to-vapor, as well as glass-to-liquid transformations are found. Specifically, heating LDA results in the following transformations, with increasing heating pressures: (i) LDA-to-vapor (sublimation), (ii) LDA-to-liquid (glass transition), (iii) LDA-to-HDA-to-liquid, (iv) LDA-to-HDA-to-liquid-to-crystal, and (v) LDA-to-HDA-to-crystal. Similarly, heating HDA results in the following transformations, with decreasing heating pressures: (a) HDA-to-crystal, (b) HDA-to-liquid-to-crystal, (c) HDA-to-liquid (glass transition), (d) HDA-to-LDA-to-liquid, and (e) HDA-to-LDA-to-vapor. A more complex sequence may be possible using lower heating rates. For each of these transformations, we determine the corresponding transformation temperature as function of pressure, and provide a P-T "phase diagram" for glassy water based on isobaric heating. Our results for isobaric heating dovetail with the LDA-HDA transformations reported for ST2 glassy water based on isothermal compression/decompression processes [Chiu et al., J. Chem. Phys. 139, 184504 (2013)]. The resulting phase diagram is consistent with the liquid-liquid phase transition hypothesis. At the same time, the glass phase diagram is sensitive to sample preparation, such as heating or compression rates. Interestingly, at least for the rates explored, our results suggest that the LDA-to-liquid (HDA-to-liquid) and LDA-to-HDA (HDA-to-LDA) transformation lines on heating are related

  15. Heating-induced glass-glass and glass-liquid transformations in computer simulations of water

    International Nuclear Information System (INIS)

    Chiu, Janet; Giovambattista, Nicolas; Starr, Francis W.

    2014-01-01

    Water exists in at least two families of glassy states, broadly categorized as the low-density (LDA) and high-density amorphous ice (HDA). Remarkably, LDA and HDA can be reversibly interconverted via appropriate thermodynamic paths, such as isothermal compression and isobaric heating, exhibiting first-order-like phase transitions. We perform out-of-equilibrium molecular dynamics simulations of glassy water using the ST2 model to study the evolution of LDA and HDA upon isobaric heating. Depending on pressure, glass-to-glass, glass-to-crystal, glass-to-vapor, as well as glass-to-liquid transformations are found. Specifically, heating LDA results in the following transformations, with increasing heating pressures: (i) LDA-to-vapor (sublimation), (ii) LDA-to-liquid (glass transition), (iii) LDA-to-HDA-to-liquid, (iv) LDA-to-HDA-to-liquid-to-crystal, and (v) LDA-to-HDA-to-crystal. Similarly, heating HDA results in the following transformations, with decreasing heating pressures: (a) HDA-to-crystal, (b) HDA-to-liquid-to-crystal, (c) HDA-to-liquid (glass transition), (d) HDA-to-LDA-to-liquid, and (e) HDA-to-LDA-to-vapor. A more complex sequence may be possible using lower heating rates. For each of these transformations, we determine the corresponding transformation temperature as function of pressure, and provide a P-T “phase diagram” for glassy water based on isobaric heating. Our results for isobaric heating dovetail with the LDA-HDA transformations reported for ST2 glassy water based on isothermal compression/decompression processes [Chiu et al., J. Chem. Phys. 139, 184504 (2013)]. The resulting phase diagram is consistent with the liquid-liquid phase transition hypothesis. At the same time, the glass phase diagram is sensitive to sample preparation, such as heating or compression rates. Interestingly, at least for the rates explored, our results suggest that the LDA-to-liquid (HDA-to-liquid) and LDA-to-HDA (HDA-to-LDA) transformation lines on heating are related

  16. Heating-induced glass-glass and glass-liquid transformations in computer simulations of water

    Energy Technology Data Exchange (ETDEWEB)

    Chiu, Janet; Giovambattista, Nicolas [Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210 (United States); Starr, Francis W. [Department of Physics, Wesleyan University, Middletown, Connecticut 06459 (United States)

    2014-03-21

    Water exists in at least two families of glassy states, broadly categorized as the low-density (LDA) and high-density amorphous ice (HDA). Remarkably, LDA and HDA can be reversibly interconverted via appropriate thermodynamic paths, such as isothermal compression and isobaric heating, exhibiting first-order-like phase transitions. We perform out-of-equilibrium molecular dynamics simulations of glassy water using the ST2 model to study the evolution of LDA and HDA upon isobaric heating. Depending on pressure, glass-to-glass, glass-to-crystal, glass-to-vapor, as well as glass-to-liquid transformations are found. Specifically, heating LDA results in the following transformations, with increasing heating pressures: (i) LDA-to-vapor (sublimation), (ii) LDA-to-liquid (glass transition), (iii) LDA-to-HDA-to-liquid, (iv) LDA-to-HDA-to-liquid-to-crystal, and (v) LDA-to-HDA-to-crystal. Similarly, heating HDA results in the following transformations, with decreasing heating pressures: (a) HDA-to-crystal, (b) HDA-to-liquid-to-crystal, (c) HDA-to-liquid (glass transition), (d) HDA-to-LDA-to-liquid, and (e) HDA-to-LDA-to-vapor. A more complex sequence may be possible using lower heating rates. For each of these transformations, we determine the corresponding transformation temperature as function of pressure, and provide a P-T “phase diagram” for glassy water based on isobaric heating. Our results for isobaric heating dovetail with the LDA-HDA transformations reported for ST2 glassy water based on isothermal compression/decompression processes [Chiu et al., J. Chem. Phys. 139, 184504 (2013)]. The resulting phase diagram is consistent with the liquid-liquid phase transition hypothesis. At the same time, the glass phase diagram is sensitive to sample preparation, such as heating or compression rates. Interestingly, at least for the rates explored, our results suggest that the LDA-to-liquid (HDA-to-liquid) and LDA-to-HDA (HDA-to-LDA) transformation lines on heating are related

  17. The Putative Liquid-Liquid Transition is a Liquid-Solid Transition in Atomistic Models of Water

    Science.gov (United States)

    Chandler, David; Limmer, David

    2013-03-01

    Our detailed and controlled studies of free energy surfaces for models of water find no evidence for reversible polyamorphism, and a general theoretical analysis of the phase behavior of cold water in nano pores shows that measured behaviors of these systems reflect surface modulation and dynamics of ice, not a liquid-liquid critical point. A few workers reach different conclusions, reporting evidence of a liquid-liquid critical point in computer simulations of supercooled water. In some cases, it appears that these contrary results are based upon simulation algorithms that are inconsistent with principles of statistical mechanics, such as using barostats that do not reproduce the correct distribution of volume fluctuations. In other cases, the results appear to be associated with difficulty equilibrating the supercooled material and mistaking metastability for coarsening of the ordered ice phase. In this case, sufficient information is available for us to reproduce the contrary results and to establish that they are artifacts of finite time sampling. This finding leads us to the conclusion that two distinct, reversible liquid phases do not exist in models of supercooled water.

  18. Liquid Water in the Extremely Shallow Martian Subsurface

    Science.gov (United States)

    Pavlov, A.; Shivak, J. N.

    2012-01-01

    Availability of liquid water is one of the major constraints for the potential Martian biosphere. Although liquid water is unstable on the surface of Mars due to low atmospheric pressures, it has been suggested that liquid films of water could be present in the Martian soil. Here we explored a possibility of the liquid water formation in the extremely shallow (1-3 cm) subsurface layer under low atmospheric pressures (0.1-10 mbar) and low ("Martian") surface temperatures (approx.-50 C-0 C). We used a new Goddard Martian simulation chamber to demonstrate that even in the clean frozen soil with temperatures as low as -25C the amount of mobile water can reach several percents. We also showed that during brief periods of simulated daylight warming the shallow subsurface ice sublimates, the water vapor diffuses through porous surface layer of soil temporarily producing supersaturated conditions in the soil, which leads to the formation of additional liquid water. Our results suggest that despite cold temperatures and low atmospheric pressures, Martian soil just several cm below the surface can be habitable.

  19. Metastable liquid-liquid transition in a molecular model of water

    Science.gov (United States)

    Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

    2014-06-01

    Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in

  20. Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

    OpenAIRE

    Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel E. Resasco

    2013-01-01

    The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurati...

  1. Evaluating the Liquid Liquid Phase Transition Hypothesis of Supercoooled Water

    Science.gov (United States)

    Limmer, David; Chandler, David

    2011-03-01

    To explain the anomalous behavior of supercooled water it has been conjectured that buried within an experimentally inaccessible region of liquid water's phase diagram there exists a second critical point, which is the terminus of a first order transition line between two distinct liquid phases. The so-called liquid-liquid phase transition (LLPT) has since generated much study, though to date there is no consensus on its existence. In this talk, we will discuss our efforts to systematically study the metastable phase diagram of supercooled water through computer simulation. By employing importance-sampling techniques, we have calculated free energies as a function of the density and long-range order to determine unambiguously if two distinct liquid phases exist. We will argue that, contrary to the LLPT hypothesis, the observed phenomenology can be understood as a consequence of the limit of stability of the liquid far away from coexistence. Our results suggest that homogeneous nucleation is the cause of the increased fluctuations present upon supercooling. Further we will show how this understanding can be extended to explain experimental observations of hysteresis in confined supercooled water systems.

  2. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    Science.gov (United States)

    Limmer, David T.; Chandler, David

    2013-06-01

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011), 10.1063/1.3643333 and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  3. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    International Nuclear Information System (INIS)

    Limmer, David T.; Chandler, David

    2013-01-01

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light

  4. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    Energy Technology Data Exchange (ETDEWEB)

    Limmer, David T.; Chandler, David, E-mail: chandler@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States)

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  5. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

    Science.gov (United States)

    Limmer, David T; Chandler, David

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  6. Comment on "Spontaneous liquid-liquid phase separation of water".

    Science.gov (United States)

    Limmer, David T; Chandler, David

    2015-01-01

    Yagasaki et al. [Phys. Rev. E 89, 020301 (2014)] present results from a molecular dynamics trajectory illustrating coarsening of ice, which they interpret as evidence of transient coexistence between two distinct supercooled phases of liquid water. We point out that neither two distinct liquids nor criticality are demonstrated in this simulation study. Instead, the illustrated trajectory is consistent with coarsening behaviors analyzed and predicted in earlier work by others.

  7. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

    Science.gov (United States)

    Habershon, Scott; Manolopoulos, David E.

    2009-12-01

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  8. Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

    Science.gov (United States)

    Habershon, Scott; Manolopoulos, David E

    2009-12-28

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  9. Comment on "Spontaneous liquid-liquid phase separation of water"

    Science.gov (United States)

    Limmer, David T.; Chandler, David

    2015-01-01

    Yagasaki et al. [Phys. Rev. E 89, 020301 (2014), 10.1103/PhysRevE.89.020301] present results from a molecular dynamics trajectory illustrating coarsening of ice, which they interpret as evidence of transient coexistence between two distinct supercooled phases of liquid water. We point out that neither two distinct liquids nor criticality are demonstrated in this simulation study. Instead, the illustrated trajectory is consistent with coarsening behaviors analyzed and predicted in earlier work by others.

  10. Investigation on the liquid water droplet instability in a simulated flow channel of PEM fuel cell

    International Nuclear Information System (INIS)

    Ha, Tae Hun; Kim, Bok Yung; Kim, Han Sang; Min, Kyoung Doug

    2008-01-01

    To investigate the characteristics of water droplets on the gas diffusion layer from both top-view and side-view of the flow channel, a rig test apparatus was designed and fabricated with prism attached plate. This experimental device was used to simulate the growth of a single liquid water droplet and its transport process with various air flow velocity and channel height. Not only dry condition but also fully humidified condition was also simulated by using a water absorbing sponge. The detachment height of the water droplet with dry and wet conditions was measured and analyzed. It was found that the droplet tends towards becoming unstable by decreased channel height, increased flow velocity or making a gas diffusion layer (GDL) dryer. Also, peculiar behavior of the water droplet in the channel was presented like attachment to hydrophilic wall or sudden breaking of droplet in case of fully hydrated condition. The simplified force balance model matches with experimental data as well

  11. Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Rakesh S.; Debenedetti, Pablo G. [Department of Chemical & Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Biddle, John W.; Anisimov, Mikhail A., E-mail: anisimov@umd.edu [Institute of Physical Science and Technology and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742 (United States)

    2016-04-14

    Water shows intriguing thermodynamic and dynamic anomalies in the supercooled liquid state. One possible explanation of the origin of these anomalies lies in the existence of a metastable liquid-liquid phase transition (LLPT) between two (high and low density) forms of water. While the anomalies are observed in experiments on bulk and confined water and by computer simulation studies of different water-like models, the existence of a LLPT in water is still debated. Unambiguous experimental proof of the existence of a LLPT in bulk supercooled water is hampered by fast ice nucleation which is a precursor of the hypothesized LLPT. Moreover, the hypothesized LLPT, being metastable, in principle cannot exist in the thermodynamic limit (infinite size, infinite time). Therefore, computer simulations of water models are crucial for exploring the possibility of the metastable LLPT and the nature of the anomalies. In this work, we present new simulation results in the NVT ensemble for one of the most accurate classical molecular models of water, TIP4P/2005. To describe the computed properties and explore the possibility of a LLPT, we have applied two-structure thermodynamics, viewing water as a non-ideal mixture of two interconvertible local structures (“states”). The results suggest the presence of a liquid-liquid critical point and are consistent with the existence of a LLPT in this model for the simulated length and time scales. We have compared the behavior of TIP4P/2005 with other popular water-like models, namely, mW and ST2, and with real water, all of which are well described by two-state thermodynamics. In view of the current debate involving different studies of TIP4P/2005, we discuss consequences of metastability and finite size in observing the liquid-liquid separation. We also address the relationship between the phenomenological order parameter of two-structure thermodynamics and the microscopic nature of the low-density structure.

  12. Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water

    International Nuclear Information System (INIS)

    Singh, Rakesh S.; Debenedetti, Pablo G.; Biddle, John W.; Anisimov, Mikhail A.

    2016-01-01

    Water shows intriguing thermodynamic and dynamic anomalies in the supercooled liquid state. One possible explanation of the origin of these anomalies lies in the existence of a metastable liquid-liquid phase transition (LLPT) between two (high and low density) forms of water. While the anomalies are observed in experiments on bulk and confined water and by computer simulation studies of different water-like models, the existence of a LLPT in water is still debated. Unambiguous experimental proof of the existence of a LLPT in bulk supercooled water is hampered by fast ice nucleation which is a precursor of the hypothesized LLPT. Moreover, the hypothesized LLPT, being metastable, in principle cannot exist in the thermodynamic limit (infinite size, infinite time). Therefore, computer simulations of water models are crucial for exploring the possibility of the metastable LLPT and the nature of the anomalies. In this work, we present new simulation results in the NVT ensemble for one of the most accurate classical molecular models of water, TIP4P/2005. To describe the computed properties and explore the possibility of a LLPT, we have applied two-structure thermodynamics, viewing water as a non-ideal mixture of two interconvertible local structures (“states”). The results suggest the presence of a liquid-liquid critical point and are consistent with the existence of a LLPT in this model for the simulated length and time scales. We have compared the behavior of TIP4P/2005 with other popular water-like models, namely, mW and ST2, and with real water, all of which are well described by two-state thermodynamics. In view of the current debate involving different studies of TIP4P/2005, we discuss consequences of metastability and finite size in observing the liquid-liquid separation. We also address the relationship between the phenomenological order parameter of two-structure thermodynamics and the microscopic nature of the low-density structure.

  13. Molecular dynamics simulations of hydrophobous ions at the liquid-liquid interfaces: case of dicarbollide anions as synergy agents and of ionic liquids as extracting medium

    International Nuclear Information System (INIS)

    Chevrot, G.

    2008-01-01

    Based on molecular dynamics simulations, we first describe the distribution of dicarbollide salts (CCD - , Mn + ) in concentrated monophasic solutions (water, chloroform, octanol, nitrobenzene) and in the corresponding biphasic 'oil' - water solutions. We point to the importance of surface activity of the CCD - s and of their self-aggregation in water, with marked counterions effects, and we explain the synergistic effect of CCD - s in the Eu 3+ extraction by BTP ligands. In the second part of the thesis we report exploratory simulations on the extraction of Sr 2+ by 18-crown-6 to an hydrophobic ionic liquid ([BMI][PF6]), focusing on the liquid - liquid interface. Analogies and differences with a classical aqueous interface are outlined. (author)

  14. A combined molecular dynamics and Monte Carlo simulation of the spatial distribution of energy deposition by proton beams in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Molina, Rafael [Departamento de Fisica, Centro de Investigacion en Optica y Nanofisica (CIOyN), Universidad de Murcia, E-30100 Murcia (Spain); Abril, Isabel [Departament de Fisica Aplicada, Universitat d' Alacant, E-03080 Alacant (Spain); Heredia-Avalos, Santiago [Departament de Fisica, Enginyeria de Sistemes i Teoria del Senyal, Universitat d' Alacant, E-03080 Alacant (Spain); Kyriakou, Ioanna; Emfietzoglou, Dimitris, E-mail: rgm@um.es [Medical Physics Laboratory, University of Ioannina Medical School, GR-45110 Ioannina (Greece)

    2011-10-07

    We have evaluated the spatial distribution of energy deposition by proton beams in liquid water using the simulation code SEICS (Simulation of Energetic Ions and Clusters through Solids), which combines molecular dynamics and Monte Carlo techniques and includes the main interaction phenomena between the projectile and the target constituents: (i) the electronic stopping force due to energy loss to target electronic excitations, including fluctuations due to the energy-loss straggling, (ii) the elastic scattering with the target nuclei, with their corresponding energy loss and (iii) the dynamical changes in projectile charge state due to electronic capture and loss processes. An important feature of SEICS is the accurate account of the excitation spectrum of liquid water, based on a consistent solid-state description of its energy-loss-function over the whole energy and momentum space. We analyse how the above-mentioned interactions affect the depth distribution of the energy delivered in liquid water by proton beams with incident energies of the order of several MeV. Our simulations show that the position of the Bragg peak is determined mainly by the stopping power, whereas its width can be attributed to the energy-loss straggling. Multiple elastic scattering processes contribute slightly only at the distal part of the Bragg peak. The charge state of the projectiles only changes when approaching the end of their trajectories, i.e. near the Bragg peak. We have also simulated the proton-beam energy distribution at several depths in the liquid water target, and found that it is determined mainly by the fluctuation in the energy loss of the projectile, evaluated through the energy-loss straggling. We conclude that a proper description of the target excitation spectrum as well as the inclusion of the energy-loss straggling is essential in the calculation of the proton beam depth-dose distribution.

  15. A combined molecular dynamics and Monte Carlo simulation of the spatial distribution of energy deposition by proton beams in liquid water

    International Nuclear Information System (INIS)

    Garcia-Molina, Rafael; Abril, Isabel; Heredia-Avalos, Santiago; Kyriakou, Ioanna; Emfietzoglou, Dimitris

    2011-01-01

    We have evaluated the spatial distribution of energy deposition by proton beams in liquid water using the simulation code SEICS (Simulation of Energetic Ions and Clusters through Solids), which combines molecular dynamics and Monte Carlo techniques and includes the main interaction phenomena between the projectile and the target constituents: (i) the electronic stopping force due to energy loss to target electronic excitations, including fluctuations due to the energy-loss straggling, (ii) the elastic scattering with the target nuclei, with their corresponding energy loss and (iii) the dynamical changes in projectile charge state due to electronic capture and loss processes. An important feature of SEICS is the accurate account of the excitation spectrum of liquid water, based on a consistent solid-state description of its energy-loss-function over the whole energy and momentum space. We analyse how the above-mentioned interactions affect the depth distribution of the energy delivered in liquid water by proton beams with incident energies of the order of several MeV. Our simulations show that the position of the Bragg peak is determined mainly by the stopping power, whereas its width can be attributed to the energy-loss straggling. Multiple elastic scattering processes contribute slightly only at the distal part of the Bragg peak. The charge state of the projectiles only changes when approaching the end of their trajectories, i.e. near the Bragg peak. We have also simulated the proton-beam energy distribution at several depths in the liquid water target, and found that it is determined mainly by the fluctuation in the energy loss of the projectile, evaluated through the energy-loss straggling. We conclude that a proper description of the target excitation spectrum as well as the inclusion of the energy-loss straggling is essential in the calculation of the proton beam depth-dose distribution.

  16. Neutronic studies of a liquid hydrogen-water composite moderator

    International Nuclear Information System (INIS)

    Tahara, T.; Ooi, M.; Iwasa, H.; Kiyanagi, Y.; Iverson, E.B.; Crabtree, J.A.; Lucas, A.T.

    2001-01-01

    A liquid hydrogen-liquid water composite moderator may provide performance like liquid methane at high-power spallation sources where liquid methane is impractical. We have measured the neutronic properties of such a composite moderator, where a hydrogen layer 1.25 cm thick was closely backed by water layers of 1.75 cm and 3.75 cm thickness. We also studied a moderator in which a 1.75 cm water layer was closely backed by a 1.25 cm hydrogen layer. We further performed simulations for each of these systems for comparison to the experimental results. We observed enhancement of the spectral intensity in the 'thermal' energy range as compared to the spectrum from a conventional liquid hydrogen moderator. This enhancement grew more significant as the water thickness increased, although the pulse shapes became wider as well. (author)

  17. Molecular dynamics simulations of hydrophobous ions at the liquid-liquid interfaces: case of dicarbollide anions as synergy agents and of ionic liquids as extracting medium; Simulations par dynamique moleculaire d'ions hydrophobes aux interfaces liquide - liquide: le cas des anions dicarbollides comme agents de synergie et celui des liquides ioniques comme milieu extractant

    Energy Technology Data Exchange (ETDEWEB)

    Chevrot, G

    2008-01-15

    Based on molecular dynamics simulations, we first describe the distribution of dicarbollide salts (CCD{sup -}, Mn{sup +}) in concentrated monophasic solutions (water, chloroform, octanol, nitrobenzene) and in the corresponding biphasic 'oil' - water solutions. We point to the importance of surface activity of the CCD{sup -}s and of their self-aggregation in water, with marked counterions effects, and we explain the synergistic effect of CCD{sup -}s in the Eu{sup 3+} extraction by BTP ligands. In the second part of the thesis we report exploratory simulations on the extraction of Sr{sup 2+} by 18-crown-6 to an hydrophobic ionic liquid ([BMI][PF6]), focusing on the liquid - liquid interface. Analogies and differences with a classical aqueous interface are outlined. (author)

  18. Numerical simulation of sand jet in water

    Energy Technology Data Exchange (ETDEWEB)

    Azimi, A.H.; Zhu, D.; Rajaratnam, N. [Alberta Univ., Edmonton, AB (Canada). Dept. of Civil and Environmental Engineering

    2008-07-01

    A numerical simulation of sand jet in water was presented. The study involved a two-phase flow using two-phase turbulent jets. A literature review was also presented, including an experiment on particle laden air jet using laser doppler velocimetry (LDV); experiments on the effect of particle size and concentration on solid-gas jets; an experimental study of solid-liquid jets using particle image velocimetry (PIV) technique where mean velocity and fluctuations were measured; and an experimental study on solid-liquid jets using the laser doppler anemometry (LDA) technique measuring both water axial and radial velocities. Other literature review results included a photographic study of sand jets in water; a comparison of many two-phase turbulent flow; and direct numerical simulation and large-eddy simulation to study the effect of particle in gas jet flow. The mathematical model and experimental setup were also included in the presentation along with simulation results for sand jets, concentration, and kinetic energy. The presentation concluded with some proposed future studies including numerical simulation of slurry jets in water and numerical simulation of slurry jets in MFT. tabs., figs.

  19. 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

  20. Autodissociation of a water molecule in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Geissler, Phillip L.; Dellago, Christoph; Chandler, David; Hutter, Jurg; Parrinello, Michele

    2000-04-01

    The dissociation of a water molecule in liquid water is the fundamental event in acid-base chemistry, determining the pH of water.Because the microscopic dynamics of this autodissociation are difficult to probe, both by experiment and by computer simulation, its mechanism has been unknown. Here we report several autodissociation trajectories generated by ab initio molecular dynamics [1]. These trajectories, which were harvested using transition path sampling [2-4], reveal the mechanism for the first time. Rare fluctuations in solvation energies destabilize an oxygen-hydrogen bond. Through the transfer of one or more protons along a hydrogen bond.

  1. Multiscale network model for simulating liquid water and water vapour transfer properties of porous materials

    NARCIS (Netherlands)

    Carmeliet, J.; Descamps, F.; Houvenaghel, G.

    1999-01-01

    A multiscale network model is presented to model unsaturated moisture transfer in hygroscopic capillary-porous materials showing a broad pore-size distribution. Both capillary effects and water sorption phenomena, water vapour and liquid water transfer are considered. The multiscale approach is

  2. Liquid crystal interfaces: Experiments, simulations and biosensors

    Science.gov (United States)

    Popov, Piotr

    hydrocarbon surfaces at the atomic level. I show that the vertical alignment of a rod-like liquid crystal molecule first requires its insertion into the alignment layer. In CHAPTER 4, I investigate the Brownian behavior of a tracer molecule at an oil/water interface and explain the experimentally-observed anomaly of its increased mobility. Following my molecular dynamics simulation studies of liquid interfaces, I continue my work in CHAPTER 5 with experimental research. I employ the high sensitivity of liquid crystal alignment to the presence of amphiphiles adsorbed to the liquid crystal surface from water for potential biosensor applications. I propose a more accurate method of sensing using circular polarization and spectrophotometry. In CHAPTER 6, I investigate if cholesteric and smectic liquid crystals can potentially offer new modes of biosensing. In CHAPTER 7, I describe preliminary results toward constructing a liquid crystal biosensor platform with capabilities of specific sensitivity using proteins and antibodies. Finally in CHAPTER 8, I summarize the findings of my studies and research and suggest possible future experiments to further advance our knowledge in interfacial science for future applications.

  3. PREFACE: Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

    Science.gov (United States)

    Gaigeot, Marie-Pierre; Sulpizi, Marialore

    2012-03-01

    Liquid-solid interfaces play an important role in a number of phenomena encountered in biological, chemical and physical processes. Surface-induced changes of the material properties are not only important for the solid support but also for the liquid itself. In particular, it is now well established that water at the interface is substantially different from bulk water, even in the proximity of apparently inert surfaces such as a simple metal. The complex chemistry at liquid-solid interfaces is typically fundamental to heterogeneous catalysis and electrochemistry, and has become especially topical in connection with the search for new materials for energy production. A quite remarkable example is the development of cheap yet efficient solar cells, whose basic components are dye molecules grafted to the surface of an oxide material and in contact with an electrolytic solution. In life science, the most important liquid-solid interfaces are the water-cell-membrane interfaces. Phenomena occurring at the surface of phospholipid bilayers control the docking of proteins, the transmission of signals as well as transport of molecules in and out of the cell. Recently the development of bio-compatible materials has lead to research on the interface between bio-compatible material and lipid/proteins in aqueous solution. Gaining a microscopic insight into the processes occurring at liquid-solid interfaces is therefore fundamental to a wide range of disciplines. This special section collects some contributions to the CECAM Workshop 'Liquid/Solid interfaces: Structure and Dynamics from Spectroscopy and Simulations' which took place in Lausanne, Switzerland in June 2011. Our main aim was to bring together knowledge and expertise from different communities in order to advance our microscopic understanding of the structure and dynamics of liquids at interfaces. In particular, one of our ambitions was to foster discussion between the experimental and theoretical

  4. Multiscale simulation of water flow past a C540 fullerene

    DEFF Research Database (Denmark)

    Walther, Jens Honore; Praprotnik, Matej; Kotsalis, Evangelos M.

    2012-01-01

    We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description for the Nav......We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description...

  5. Liquid-liquid critical point in a simple analytical model of water

    Science.gov (United States)

    Urbic, Tomaz

    2016-10-01

    A statistical model for a simple three-dimensional Mercedes-Benz model of water was used to study phase diagrams. This model on a simple level describes the thermal and volumetric properties of waterlike molecules. A molecule is presented as a soft sphere with four directions in which hydrogen bonds can be formed. Two neighboring waters can interact through a van der Waals interaction or an orientation-dependent hydrogen-bonding interaction. For pure water, we explored properties such as molar volume, density, heat capacity, thermal expansion coefficient, and isothermal compressibility and found that the volumetric and thermal properties follow the same trends with temperature as in real water and are in good general agreement with Monte Carlo simulations. The model exhibits also two critical points for liquid-gas transition and transition between low-density and high-density fluid. Coexistence curves and a Widom line for the maximum and minimum in thermal expansion coefficient divides the phase space of the model into three parts: in one part we have gas region, in the second a high-density liquid, and the third region contains low-density liquid.

  6. The puzzling unsolved mysteries of liquid water: Some recent progress

    Science.gov (United States)

    Stanley, H. E.; Kumar, P.; Xu, L.; Yan, Z.; Mazza, M. G.; Buldyrev, S. V.; Chen, S.-H.; Mallamace, F.

    2007-12-01

    Water is perhaps the most ubiquitous, and the most essential, of any molecule on earth. Indeed, it defies the imagination of even the most creative science fiction writer to picture what life would be like without water. Despite decades of research, however, water's puzzling properties are not understood and 63 anomalies that distinguish water from other liquids remain unsolved. We introduce some of these unsolved mysteries, and demonstrate recent progress in solving them. We present evidence from experiments and computer simulations supporting the hypothesis that water displays a special transition point (which is not unlike the “tipping point” immortalized by Malcolm Gladwell). The general idea is that when the liquid is near this “tipping point,” it suddenly separates into two distinct liquid phases. This concept of a new critical point is finding application to other liquids as well as water, such as silicon and silica. We also discuss related puzzles, such as the mysterious behavior of water near a protein.

  7. Wettability alteration properties of fluorinated silica nanoparticles in liquid-loaded pores: An atomistic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Sepehrinia, Kazem; Mohammadi, Aliasghar, E-mail: amohammadi@sharif.edu

    2016-05-15

    Highlights: • Properties of fluorinated silica nanoparticles were investigated in water or decane-loaded pores of mineral silica using molecular dynamics simulation. • The water or decane-loaded pores represent liquid bridging. • Addition of nanoparticles to liquid-loaded pores results in weakening of the liquid bridge. • The hydrophobicity of the pore wall increases in the presence of adsorbed fluorinated silica nanoparticles. - Abstract: Control over the wettability of reservoir rocks is of crucial importance for enhancing oil and gas recovery. In order to develop chemicals for controlling the wettability of reservoir rocks, we present a study of functionalized silica nanoparticles as candidates for wettability alteration and improved gas recovery applications. In this paper, properties of fluorinated silica nanoparticles were investigated in water or decane-loaded pores of mineral silica using molecular dynamics simulation. Trifluoromethyl groups as water and oil repellents were placed on the nanoparticles. Simulating a pore in the presence of trapped water or decane molecules leads to liquid bridging for both of the liquids. Adsorption of nanoparticles on the pore wall reduces the density of liquid molecules adjacent to the wall. The density of liquid molecules around the nanoparticles decreases significantly with increasing the number of trifluoromethyl groups on the nanoparticles’ surfaces. An increased hydrophobicity of the pore wall was observed in the presence of adsorbed fluorinated silica nanoparticles. Also, it is observed that increasing the number of the trifluoromethyl groups results in weakening of liquid bridges. Moreover, the free energy of adsorption on mineral surface was evaluated to be more favorable than that of aggregation of nanoparticles, which suggests nanoparticles adsorb preferably on mineral surface.

  8. Wettability alteration properties of fluorinated silica nanoparticles in liquid-loaded pores: An atomistic simulation

    International Nuclear Information System (INIS)

    Sepehrinia, Kazem; Mohammadi, Aliasghar

    2016-01-01

    Highlights: • Properties of fluorinated silica nanoparticles were investigated in water or decane-loaded pores of mineral silica using molecular dynamics simulation. • The water or decane-loaded pores represent liquid bridging. • Addition of nanoparticles to liquid-loaded pores results in weakening of the liquid bridge. • The hydrophobicity of the pore wall increases in the presence of adsorbed fluorinated silica nanoparticles. - Abstract: Control over the wettability of reservoir rocks is of crucial importance for enhancing oil and gas recovery. In order to develop chemicals for controlling the wettability of reservoir rocks, we present a study of functionalized silica nanoparticles as candidates for wettability alteration and improved gas recovery applications. In this paper, properties of fluorinated silica nanoparticles were investigated in water or decane-loaded pores of mineral silica using molecular dynamics simulation. Trifluoromethyl groups as water and oil repellents were placed on the nanoparticles. Simulating a pore in the presence of trapped water or decane molecules leads to liquid bridging for both of the liquids. Adsorption of nanoparticles on the pore wall reduces the density of liquid molecules adjacent to the wall. The density of liquid molecules around the nanoparticles decreases significantly with increasing the number of trifluoromethyl groups on the nanoparticles’ surfaces. An increased hydrophobicity of the pore wall was observed in the presence of adsorbed fluorinated silica nanoparticles. Also, it is observed that increasing the number of the trifluoromethyl groups results in weakening of liquid bridges. Moreover, the free energy of adsorption on mineral surface was evaluated to be more favorable than that of aggregation of nanoparticles, which suggests nanoparticles adsorb preferably on mineral surface.

  9. Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Animesh, E-mail: animesh@zedat.fu-berlin.de; Delle Site, Luigi, E-mail: dellesite@fu-berlin.de [Institute for Mathematics, Freie Universität Berlin, Berlin (Germany)

    2015-09-07

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in the literature. The comparison of our results with those reported in the literature and/or with those obtained from full PIMD simulations shows a highly satisfactory agreement.

  10. Layering of confined water between two graphene sheets and its liquid–liquid transition

    International Nuclear Information System (INIS)

    Zhou Xuyan; Duan Yunrui; Wang Long; Liu Sida; Li Tao; Li Yifan; Li Hui

    2017-01-01

    Molecular dynamics (MD) simulations are performed to explore the layering structure and liquid–liquid transition of liquid water confined between two graphene sheets with a varied distance at different pressures. Both the size of nanoslit and pressure could cause the layering and liquid–liquid transition of the confined water. With increase of pressure and the nanoslit’s size, the confined water could have a more obvious layering. In addition, the neighboring water molecules firstly form chain structure, then will transform into square structure, and finally become triangle with increase of pressure. These results throw light on layering and liquid–liquid transition of water confined between two graphene sheets. (paper)

  11. Study on cementation of simulated radioactive borated liquid wastes

    International Nuclear Information System (INIS)

    Sun Qina; Li Junfeng; Wang Jianlong

    2010-01-01

    To compare sulfoaluminate cement with ordinary Portland cement on their cementation of radioactive borated liquid waste and to provide more data for formula optimization, simulated radioactive borated liquid waste were solidified by the two cements. 28 d compressive strength and strength losses after water/freezing/irradiation resistance tests were investigated. Leaching test and X-ray diffraction analysis were also conducted. The results show that it is feasible to solidify borated liquid wastes with sulfoaluminate cement and ordinary Portland cement with formulas used in the study. The 28 d compressive strengths, strength losses after tests and simulated nuclides leaching rates of the solidified waste forms meet the demand of GB 14569.1-93. The sulfoaluminate cement formula show better retention of Cs + than ordinary Portland cement formula. Boron, in form of B (OH) 4 - , incorporate in ettringite as solid solutions. (authors)

  12. Experimental equivalent cluster-size distributions in nano-metric volumes of liquid water

    International Nuclear Information System (INIS)

    Grosswendt, B.; De Nardo, L.; Colautti, P.; Pszona, S.; Conte, V.; Tornielli, G.

    2004-01-01

    Ionisation cluster-size distributions in nano-metric volumes of liquid water were determined for alpha particles at 4.6 and 5.4 MeV by measuring cluster-size frequencies in small gaseous volumes of nitrogen or propane at low gas pressure as well as by applying a suitable scaling procedure. This scaling procedure was based on the mean free ionisation lengths of alpha particles in water and in the gases measured. For validation, the measurements of cluster sizes in gaseous volumes and the cluster-size formation in volumes of liquid water of equivalent size were simulated by Monte Carlo methods. The experimental water-equivalent cluster-size distributions in nitrogen and propane are compared with those in liquid water and show that cluster-size formation by alpha particles in nitrogen or propane can directly be related to those in liquid water. (authors)

  13. Pressure-induced transformations in computer simulations of glassy water

    Science.gov (United States)

    Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

    2013-11-01

    Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

  14. Core-softened fluids, water-like anomalies, and the liquid-liquid critical points.

    Science.gov (United States)

    Salcedo, Evy; de Oliveira, Alan Barros; Barraz, Ney M; Chakravarty, Charusita; Barbosa, Marcia C

    2011-07-28

    Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair interactions have two length scales, such that the longer length scale associated with a shallow, attractive well is kept constant while the shorter length scale associated with the repulsive shoulder is varied from an inflection point to a minimum of progressively increasing depth. The maximum depth of the shoulder well is chosen so that the resulting potential reproduces the oxygen-oxygen radial distribution function of the ST4 model of water. As the shoulder well depth increases, the pressure required to form the high density liquid decreases and the temperature up to which the high-density liquid is stable increases, resulting in the shift of the liquid-liquid critical point to much lower pressures and higher temperatures. To understand the entropic effects associated with the changes in the interaction potential, the pair correlation entropy is computed to show that the excess entropy anomaly diminishes when the shoulder well depth increases. Excess entropy scaling of diffusivity in this class of fluids is demonstrated, showing that decreasing strength of the excess entropy anomaly with increasing shoulder depth results in the progressive loss of water-like thermodynamic, structural and transport anomalies. Instantaneous normal mode analysis was used to index the overall curvature distribution of the fluid and the fraction of imaginary frequency modes was shown to correlate well with the anomalous behavior of the diffusivity and the pair correlation entropy. The results suggest in the case of core-softened potentials, in addition to the presence of two length scales, energetic, and entropic effects associated with local minima and curvatures of the pair interaction play an important role in determining the presence of water

  15. Perspective on the structure of liquid water

    International Nuclear Information System (INIS)

    Nilsson, A.; Pettersson, L.G.M.

    2011-01-01

    Graphical abstract: Liquid water can be described in a fluctuating inhomogeneous picture with two local structural motifs that are spatially separated. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds giving higher density (yellow), which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations (blue), i.e. a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. Highlights: ► Two components maximizing either enthalpy (tetrahedral, low-density) or entropy (non-specific H-bonding, higher density). ► Interconvert discontinuously and ratio depends on temperature. ► Density fluctuations on 1 nm length scale. ► Increasing size in supercooled region. ► Connection to Widom line and 2nd critical point. - Abstract: We present a picture that combines discussions regarding the thermodynamic anomalies in ambient and supercooled water with recent interpretations of X-ray spectroscopy and scattering data of water in the ambient regime. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds, which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations, i.e. a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. The two local structures are connected to the liquid–liquid critical point hypothesis in supercooled water corresponding to high density liquid and low density liquid. We will discuss the interpretation of X-ray absorption spectroscopy, X-ray emission

  16. Experimental evidence of a liquid-liquid transition in interfacial water

    Science.gov (United States)

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

    2005-07-01

    At ambient pressure, bulk liquid water shows an anomalous increase of thermodynamic quantities and apparent divergences of dynamic properties on approaching a temperature Ts of 228 K. At normal pressure, supercooled water spontaneously freezes below the homogeneous nucleation temperature, TH = 235 K. Upon heating, the two forms of Amorphous Solid Water (ASW), LDA (Low Density Amorphous Ice) and HDA (High Density Amorphous Ice), crystallise above TX = 150 K. As a consequence, up to now no experiment has been able to explore the properties of liquid water in this very interesting temperature range between 150 and 235 K. We present nanosecond-time-scale measurements of local rotational and translational dynamics of interfacial, non-crystalline, water from 77 to 280 K. These experimental dynamic results are combined with calorimetric and diffraction data to show that after exhibiting a glass transition at 165 K, interfacial water experiences a first-order liquid-liquid transition at 240 K from a low-density to a high-density liquid. This is the first direct evidence of the existence of a liquid-liquid transition involving water.

  17. Water quality for liquid wastes

    International Nuclear Information System (INIS)

    Mizuniwa, Fumio; Maekoya, Chiaki; Iwasaki, Hitoshi; Yano, Hiroaki; Watahiki, Kazuo.

    1985-01-01

    Purpose: To facilitate the automation of the operation for a liquid wastes processing system by enabling continuous analysis for the main ingredients in the liquid wastes accurately and rapidly. Constitution: The water quality monitor comprises a sampling pipeway system for taking out sample water for the analysis of liquid wastes from a pipeway introducing liquid wastes to the liquid wastes concentrator, a filter for removing suspended matters in the sample water and absorption photometer as a water quality analyzer. A portion of the liquid wastes is passed through the suspended matter filter by a feedpump. In this case, sulfate ions and chloride ions in the sample are retained in the upper portion of a separation color and, subsequently, the respective ingredients are separated and leached out by eluting solution. Since the leached out ingredients form ferric ions and yellow complexes respectively, their concentrations can be detected by the spectrum photometer. Accordingly, concentration for the sodium sulfate and sodium chloride in the liquid wastes can be analyzed rapidly, accurately and repeatedly by which the water quality can be determined rapidly and accurately. (Yoshino, Y.)

  18. Distribution of binding energies of a water molecule in the water liquid-vapor interface

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV

    2008-01-01

    Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.

  19. Interplay of the Glass Transition and the Liquid-Liquid Phase Transition in Water

    Science.gov (United States)

    Giovambattista, Nicolas; Loerting, Thomas; Lukanov, Boris R.; Starr, Francis W.

    2012-01-01

    Water has multiple glassy states, often called amorphous ices. Low-density (LDA) and high-density (HDA) amorphous ice are separated by a dramatic, first-order like phase transition. It has been argued that the LDA-HDA transformation connects to a first-order liquid-liquid phase transition (LLPT) above the glass transition temperature Tg. Direct experimental evidence of the LLPT is challenging to obtain, since the LLPT occurs at conditions where water rapidly crystallizes. In this work, we explore the implications of a LLPT on the pressure dependence of Tg(P) for LDA and HDA by performing computer simulations of two water models – one with a LLPT, and one without. In the absence of a LLPT, Tg(P) for all glasses nearly coincide. When there is a LLPT, different glasses exhibit dramatically different Tg(P) which are directly linked with the LLPT. Available experimental data for Tg(P) are only consistent with the scenario including a LLPT. PMID:22550566

  20. Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

    Science.gov (United States)

    Réal, Florent; Vallet, Valérie; Flament, Jean-Pierre; Masella, Michel

    2013-09-21

    We present a revised version of the water many-body model TCPE [M. Masella and J.-P. Flament, J. Chem. Phys. 107, 9105 (1997)], which is based on a static three charge sites and a single polarizable site to model the molecular electrostatic properties of water, and on an anisotropic short range many-body energy term specially designed to accurately model hydrogen bonding in water. The parameters of the revised model, denoted TCPE/2013, are here developed to reproduce the ab initio energetic and geometrical properties of small water clusters (up to hexamers) and the repulsive water interactions occurring in cation first hydration shells. The model parameters have also been refined to reproduce two liquid water properties at ambient conditions, the density and the vaporization enthalpy. Thanks to its computational efficiency, the new model range of applicability was validated by performing simulations of liquid water over a wide range of temperatures and pressures, as well as by investigating water liquid/vapor interfaces over a large range of temperatures. It is shown to reproduce several important water properties at an accurate enough level of precision, such as the existence liquid water density maxima up to a pressure of 1000 atm, the water boiling temperature, the properties of the water critical point (temperature, pressure, and density), and the existence of a "singularity" temperature at about 225 K in the supercooled regime. This model appears thus to be particularly well-suited for characterizing ion hydration properties under different temperature and pressure conditions, as well as in different phases and interfaces.

  1. Global statistics of liquid water content and effective number density of water clouds over ocean derived from combined CALIPSO and MODIS measurements

    OpenAIRE

    Y. Hu; M. Vaughan; C. McClain; M. Behrenfeld; H. Maring; D. Anderson; S. Sun-Mack; D. Flittner; J. Huang; B. Wielicki; P. Minnis; C. Weimer; C. Trepte; R. Kuehn

    2007-01-01

    International audience; This study presents an empirical relation that links layer integrated depolarization ratios, the extinction coefficients, and effective radii of water clouds, based on Monte Carlo simulations of CALIPSO lidar observations. Combined with cloud effective radius retrieved from MODIS, cloud liquid water content and effective number density of water clouds are estimated from CALIPSO lidar depolarization measurements in this study. Global statistics of the cloud liquid water...

  2. Molecular Dynamics Simulations on the solvation and interfacial behaviour of hydrophobic species. Applications to the TATB hypothesis and to the liquid/liquid extraction of cations to supercritical CO2

    International Nuclear Information System (INIS)

    Schurhammer, R.

    2001-12-01

    We report molecular dynamics studies on the solvation of charged hydrophobic molecules in pure liquids and at liquid / liquid interfaces. The first part of the thesis deals with the TATB hypothesis according to which the Asφ 4 + (TA + ) and Bφ 4 - (TB - ) ions have the same free energy of solvation in any solvent. The two ions are found to be solvated differently in pure liquids (water, chloroform, acetonitrile) as at a chloroform / water interface. These results are confirmed by free energy calculations and by simulations on iso-volume spherical S + and S - ions, which perfectly meet the TATB criteria. The many methodological tests performed show the importance of (i) the corrected treatment of 'long range interactions' (ii) the precise repartition of atomic charges (iii) the solvent models, especially for water, on the + / - charge discrimination by solvent. In the second part, in relation to the liquid / liquid extraction of cations from water to supercritical CO 2 , we report the behaviour of ions (Cs + , UO 2 2+ , Eu 3+ ), of un-complexed extractants molecules (tri-n-butylphosphate, calixarene), of their complexes with the cations and nitric acid at a preformed chloroform / water interface and during de-mixing simulations which started from a perfectly mixed CO 2 / water solutions. These studies demonstrate the importance of interfacial phenomena, of simulation conditions and acid and extractant concentrations, in assisted ion extraction to supercritical CO 2 . (author)

  3. 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.

  4. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

    International Nuclear Information System (INIS)

    Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

    2007-01-01

    Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

  5. A broadband helical saline water liquid antenna for wearable systems

    Science.gov (United States)

    Li, Gaosheng; Huang, Yi; Gao, Gui; Yang, Cheng; Lu, Zhonghao; Liu, Wei

    2018-04-01

    A broadband helical liquid antenna made of saline water is proposed. A transparent hollow support is employed to fabricate the antenna. The rotation structure is fabricated with a thin flexible tube. The saline water with a concentration of 3.5% can be injected into or be extracted out from the tube to change the quantity of the solution. Thus, the tunability of the radiation pattern could be realised by applying the fluidity of the liquid. The radiation feature of the liquid antenna is compared with that of a metal one, and fairly good agreement has been achieved. Furthermore, three statements of the radiation performance corresponding to the ratio of the diameter to the wavelength of the helical saline water antenna have been proposed. It has been found that the resonance frequency increases when the length of the feeding probe or the radius of the vertical part of the liquid decreases. The fractional bandwidth can reach over 20% with a total height of 185 mm at 1.80 GHz. The measured results indicate reasonable approximation to the simulated. The characteristics of the liquid antenna make it a good candidate for various wireless applications, especially the wearable systems.

  6. Towards numerical simulations of supersonic liquid jets using ghost fluid method

    International Nuclear Information System (INIS)

    Majidi, Sahand; Afshari, Asghar

    2015-01-01

    Highlights: • A ghost fluid method based solver is developed for numerical simulation of compressible multiphase flows. • The performance of the numerical tool is validated via several benchmark problems. • Emergence of supersonic liquid jets in quiescent gaseous environment is simulated using ghost fluid method for the first time. • Bow-shock formation ahead of the liquid jet is clearly observed in the obtained numerical results. • Radiation of mach waves from the phase-interface witnessed experimentally is evidently captured in our numerical simulations. - Abstract: A computational tool based on the ghost fluid method (GFM) is developed to study supersonic liquid jets involving strong shocks and contact discontinuities with high density ratios. The solver utilizes constrained reinitialization method and is capable of switching between the exact and approximate Riemann solvers to increase the robustness. The numerical methodology is validated through several benchmark test problems; these include one-dimensional multiphase shock tube problem, shock–bubble interaction, air cavity collapse in water, and underwater-explosion. A comparison between our results and numerical and experimental observations indicate that the developed solver performs well investigating these problems. The code is then used to simulate the emergence of a supersonic liquid jet into a quiescent gaseous medium, which is the very first time to be studied by a ghost fluid method. The results of simulations are in good agreement with the experimental investigations. Also some of the famous flow characteristics, like the propagation of pressure-waves from the liquid jet interface and dependence of the Mach cone structure on the inlet Mach number, are reproduced numerically. The numerical simulations conducted here suggest that the ghost fluid method is an affordable and reliable scheme to study complicated interfacial evolutions in complex multiphase systems such as supersonic liquid

  7. Global statistics of liquid water content and effective number density of water clouds over ocean derived from combined CALIPSO and MODIS measurements

    Science.gov (United States)

    Hu, Y.; Vaughan, M.; McClain, C.; Behrenfeld, M.; Maring, H.; Anderson, D.; Sun-Mack, S.; Flittner, D.; Huang, J.; Wielicki, B.; Minnis, P.; Weimer, C.; Trepte, C.; Kuehn, R.

    2007-03-01

    This study presents an empirical relation that links layer integrated depolarization ratios, the extinction coefficients, and effective radii of water clouds, based on Monte Carlo simulations of CALIPSO lidar observations. Combined with cloud effective radius retrieved from MODIS, cloud liquid water content and effective number density of water clouds are estimated from CALIPSO lidar depolarization measurements in this study. Global statistics of the cloud liquid water content and effective number density are presented.

  8. Ternary (liquid + liquid) equilibria of {bis(trifluoromethylsulfonyl)-amide based ionic liquids + butan-1-ol + water}

    International Nuclear Information System (INIS)

    Marciniak, Andrzej; Wlazło, Michał; Gawkowska, Joanna

    2016-01-01

    Highlights: • Ternary (liquid + liquid) equilibria for 3 ionic liquid + butanol + water systems. • The influence of ionic liquid structure on phase diagrams is discussed. • Influence of IL structure on S and β for butanol/water separation is discussed. - Abstract: Ternary (liquid + liquid) phase equilibria for 3 systems containing bis(trifluoromethylsulfonyl)-amide ionic liquids (1-buthyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)-amide, 1-(2-methoxyethyl)-1-methylpiperidinium bis(trifluoromethylsulfonyl)-amide, {1-(2-methoxyethyl)-1-methylpyrrolidinium bis(trifluorylsulfonyl)-amide) + butan-1-ol + water} have been determined at T = 298.15 K. The selectivity and solute distribution ratio were calculated for investigated systems and compared with literature data for other systems containing ionic liquids. In each system total solubility of butan-1-ol and low solubility of water in the ionic liquid is observed. The experimental results have been correlated using NRTL model. The influence of the structure of ionic liquid on phase equilibria, selectivity and solute distribution ratio is shortly discussed.

  9. Laboratory simulation of heat exchange for liquids with Pr > 1: Heat transfer

    Science.gov (United States)

    Belyaev, I. A.; Zakharova, O. D.; Krasnoshchekova, T. E.; Sviridov, V. G.; Sukomel, L. A.

    2016-02-01

    Liquid metals are promising heat transfer agents in new-generation nuclear power plants, such as fast-neutron reactors and hybrid tokamaks—fusion neutron sources (FNSs). We have been investigating hydrodynamics and heat exchange of liquid metals for many years, trying to reproduce the conditions close to those in fast reactors and fusion neutron sources. In the latter case, the liquid metal flow takes place in a strong magnetic field and strong thermal loads resulting in development of thermogravitational convection in the flow. In this case, quite dangerous regimes of magnetohydrodynamic (MHD) heat exchange not known earlier may occur that, in combination with other long-known regimes, for example, the growth of hydraulic drag in a strong magnetic field, make the possibility of creating a reliable FNS cooling system with a liquid metal heat carrier problematic. There exists a reasonable alternative to liquid metals in FNS, molten salts, namely, the melt of lithium and beryllium fluorides (Flibe) and the melt of fluorides of alkali metals (Flinak). Molten salts, however, are poorly studied media, and their application requires detailed scientific substantiation. We analyze the modern state of the art of studies in this field. Our contribution is to answer the following question: whether above-mentioned extremely dangerous regimes of MHD heat exchange detected in liquid metals can exist in molten salts. Experiments and numerical simulation were performed in order to answer this question. The experimental test facility represents a water circuit, since water (or water with additions for increasing its electrical conduction) is a convenient medium for laboratory simulation of salt heat exchange in FNS conditions. Local heat transfer coefficients along the heated tube, three-dimensional (along the length and in the cross section, including the viscous sublayer) fields of averaged temperature and temperature pulsations are studied. The probe method for measurements in

  10. Studying the response of CR-39 to radon in non-polar liquids above water by Monte Carlo simulation and measurement

    International Nuclear Information System (INIS)

    Rezaie, Mohammad Reza; Sohrabi, Mehdi; Negarestani, Ali

    2013-01-01

    measurements in water with a lower MDL than that of for example liquid scintillation method with a number of advantages. The results are presented and discussed. - Highlights: ► A new passive detection method is introduced for efficient radon measurements in water. ► Method is based on alpha tracks of radon/progeny in CR-39 in a non-polar medium above water. ► Sensitivity was enhanced (>80 times) relative to water by radon/progeny detected in hexane. ► Monte Carlo simulation was applied to determine CR-39 sensitivity to radon/progeny in water. ► The method has a number of advantages with MDL lower than alternative wide-scale methods

  11. Electroreduction Property and MD Simulation of Nitrobenzene in Ionic Liquid [BMim][Tf2N]/[BMim][BF4

    International Nuclear Information System (INIS)

    Zeng, Jianping; Zhang, Yinxu; Sun, Ruyao; Chen, Song

    2014-01-01

    Highlights: • The two different common accessible ionic liquids are mixed in a simple and economic way. • In some compound ratios, the dynamic performance of nitrobenzene is superior to either of ionic liquids. • Modification and functionalization of ionic liquids in electrochemical field is feasible. • The mass transfer of diffusion of nitrobenzene in ionic liquids can be simulated with molecular dynamics. • Molecular dynamics explains the improvement of nitrobenzene in composite ionic liquids. - Abstract: The two different common accessible ionic liquids [BMim][BF 4 ] and [BMim][Tf 2 N] were mixed each other in a simple and economic way. In some compound ratios, the dynamic performance of nitrobenzene in electric reduction was superior to that of any single kind of ionic liquid has been appeared. The interaction and mass transfer of diffusion of nitrobenzene in composite ionic liquids with different volume ratios were studied with molecular dynamics (MD) simulation. The improvement of the electroreduction performance of nitrobenzene in composite ionic liquids was verified and was tried to explain. This provides a new idea for the modification and functionalization of ionic liquids in electrochemical field. The experimental results showed that kinematic viscosity and electroconductibility of different ionic liquid systems display a regular change. And the change law has been basically unchanged after adding water. The two different functional ionic liquids were complemented each other in a simple and economic way, which has compensated for the disadvantage of mono-component ionic liquids. At 25 °C, electroreduction property of V [BMim][BF4] :V [BMim][Tf2N] = 1:1 is the best in cyclic voltammetry experiments of nitrobenzene in different composite ionic liquids. Its electrochemical behavior is significantly affected by scan rate, temperature, concentration of nitrobenzene and concentration of water. The MD simulation results showed most of interaction

  12. Application of molecular simulations: Insight into liquid bridging and jetting phenomena

    Directory of Open Access Journals (Sweden)

    I. Nezbeda

    2015-03-01

    Full Text Available Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural response to the field. Several simulation methodologies have been used to elucidate the molecular mechanisms of the processes leading to the formation of liquid bridges and jets (in the production of nanofibers. It is shown that in the established nanoscale structures, the molecules form a chain with their dipole moments oriented parallel to the applied field throughout the entire sample volume. The presence of ions may disturb this structure leading to its ultimate disintegration into droplets; the concentration dependence of the threshold field required to stabilize a liquid column has been determined. Conformational changes of the polymer in the jetting process have also been observed.

  13. Water injection into vapor- and liquid-dominated reservoirs: Modeling of heat transfer and mass transport

    Energy Technology Data Exchange (ETDEWEB)

    Pruess, K.; Oldenburg, C.; Moridis, G.; Finsterle, S. [Lawrence Berkeley National Lab., CA (United States)

    1997-12-31

    This paper summarizes recent advances in methods for simulating water and tracer injection, and presents illustrative applications to liquid- and vapor-dominated geothermal reservoirs. High-resolution simulations of water injection into heterogeneous, vertical fractures in superheated vapor zones were performed. Injected water was found to move in dendritic patterns, and to experience stronger lateral flow effects than predicted from homogeneous medium models. Higher-order differencing methods were applied to modeling water and tracer injection into liquid-dominated systems. Conventional upstream weighting techniques were shown to be adequate for predicting the migration of thermal fronts, while higher-order methods give far better accuracy for tracer transport. A new fluid property module for the TOUGH2 simulator is described which allows a more accurate description of geofluids, and includes mineral dissolution and precipitation effects with associated porosity and permeability change. Comparisons between numerical simulation predictions and data for laboratory and field injection experiments are summarized. Enhanced simulation capabilities include a new linear solver package for TOUGH2, and inverse modeling techniques for automatic history matching and optimization.

  14. Molecular Dynamics Simulations on the solvation and interfacial behaviour of hydrophobic species. Applications to the TATB hypothesis and to the liquid/liquid extraction of cations to supercritical CO{sub 2}; Simulations par dynamique moleculaire de la solvatation et du comportement interfacial d'especes hydrophobes: application a l'hypothese TATB et a l'extraction liquide/liquide de cations par le CO{sub 2} supercritique

    Energy Technology Data Exchange (ETDEWEB)

    Schurhammer, R

    2001-12-15

    We report molecular dynamics studies on the solvation of charged hydrophobic molecules in pure liquids and at liquid / liquid interfaces. The first part of the thesis deals with the TATB hypothesis according to which the As{phi}{sub 4}{sup +} (TA{sup +}) and B{phi}{sub 4}{sup -} (TB{sup -}) ions have the same free energy of solvation in any solvent. The two ions are found to be solvated differently in pure liquids (water, chloroform, acetonitrile) as at a chloroform / water interface. These results are confirmed by free energy calculations and by simulations on iso-volume spherical S{sup +} and S{sup -} ions, which perfectly meet the TATB criteria. The many methodological tests performed show the importance of (i) the corrected treatment of 'long range interactions' (ii) the precise repartition of atomic charges (iii) the solvent models, especially for water, on the + / - charge discrimination by solvent. In the second part, in relation to the liquid / liquid extraction of cations from water to supercritical CO{sub 2}, we report the behaviour of ions (Cs{sup +}, UO{sub 2}{sup 2+}, Eu{sup 3+}), of un-complexed extractants molecules (tri-n-butylphosphate, calixarene), of their complexes with the cations and nitric acid at a preformed chloroform / water interface and during de-mixing simulations which started from a perfectly mixed CO{sub 2} / water solutions. These studies demonstrate the importance of interfacial phenomena, of simulation conditions and acid and extractant concentrations, in assisted ion extraction to supercritical CO{sub 2}. (author)

  15. Performance of Water-Based Liquid Scintillator: An Independent Analysis

    Directory of Open Access Journals (Sweden)

    D. Beznosko

    2014-01-01

    Full Text Available The water-based liquid scintillator (WbLS is a new material currently under development. It is based on the idea of dissolving the organic scintillator in water using special surfactants. This material strives to achieve the novel detection techniques by combining the Cerenkov rings and scintillation light, as well as the total cost reduction compared to pure liquid scintillator (LS. The independent light yield measurement analysis for the light yield measurements using three different proton beam energies (210 MeV, 475 MeV, and 2000 MeV for water, two different WbLS formulations (0.4% and 0.99%, and pure LS conducted at Brookhaven National Laboratory, USA, is presented. The results show that a goal of ~100 optical photons/MeV, indicated by the simulation to be an optimal light yield for observing both the Cerenkov ring and the scintillation light from the proton decay in a large water detector, has been achieved.

  16. Fundamental understanding of liquid water effects on the performance of a PEMFC with serpentine-parallel channels

    International Nuclear Information System (INIS)

    Le, Anh Dinh; Zhou Biao

    2009-01-01

    A three-dimensional and unsteady proton exchange membrane fuel cell (PEMFC) model with serpentine-parallel channels has been incorporated to simulate not only the fluid flow, heat transfer, species transport, electrochemical reaction, and current density distribution but also the behaviors of liquid water in the gas-liquid flow of the channels and porous media. Using this general model, the behaviors of liquid water were investigated by performing the motion, deformation, coalescence and detachment of water droplets inside the channels and the penetration of liquid through the porous media at different time instants. The results showed that: tracking the interface of liquid water in a reacting gas-liquid flow in PEMFC can be fulfilled by using volume-of-fluid (VOF) algorithm combined with solving the conservation equations of continuity, momentum, energy, species transport and electrochemistry; the presence of liquid water in the channels has a significant impact on the flow fields, e.g., the gas flow became unevenly distributed due to the blockage of liquid water where the high pressure would be suddenly built up and the reactant gas transport in the channels and porous media would be hindered by liquid water occupation

  17. Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Bresme, F., E-mail: f.bresme@imperial.ac.uk [Chemical Physics Section, Department of Chemistry, Imperial College, London SW7 2AZ, United Kingdom and Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491 (Norway); Biddle, J. W.; Sengers, J. V.; Anisimov, M. A. [Institute for Physical Science and Technology, and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742 (United States)

    2014-04-28

    We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties can be represented by a two-structure equation of state consistent with the presence of a liquid-liquid critical point in the supercooled region. Our simulations confirm the presence of a minimum in the thermal conductivity, not only at atmospheric pressure, as previously found for the TIP5P water model, but also at elevated pressures. This anomalous behavior of the thermal conductivity of supercooled water appears to be related to the maximum of the isothermal compressibility or the minimum of the speed of sound. However, the magnitudes of the simulated thermal conductivities are sensitive to the water model adopted and appear to be significantly larger than the experimental thermal conductivities of real water at low temperatures.

  18. Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study

    International Nuclear Information System (INIS)

    Bresme, F.; Biddle, J. W.; Sengers, J. V.; Anisimov, M. A.

    2014-01-01

    We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties can be represented by a two-structure equation of state consistent with the presence of a liquid-liquid critical point in the supercooled region. Our simulations confirm the presence of a minimum in the thermal conductivity, not only at atmospheric pressure, as previously found for the TIP5P water model, but also at elevated pressures. This anomalous behavior of the thermal conductivity of supercooled water appears to be related to the maximum of the isothermal compressibility or the minimum of the speed of sound. However, the magnitudes of the simulated thermal conductivities are sensitive to the water model adopted and appear to be significantly larger than the experimental thermal conductivities of real water at low temperatures

  19. Interplay of the Glass Transition and the Liquid-Liquid Phase Transition in Water

    Science.gov (United States)

    Giovambattista, Nicolas

    2013-03-01

    Most liquids can form a single glass or amorphous state when cooled sufficiently fast (in order to prevent crystallization). However, there are a few substances that are relevant to scientific and technological applications which can exist in at least two different amorphous states, a property known as polyamorphism. Examples include silicon, silica, and in particular, water. In the case of water, experiments show the existence of a low-density (LDA) and high-density (HDA) amorphous ice that are separated by a dramatic, first-order like phase transition. It has been argued that the LDA-HDA transformation evolves into a first-order liquid-liquid phase transition (LLPT) at temperatures above the glass transition temperature Tg. However, obtaining direct experimental evidence of the LLPT has been challenging since the LLPT occurs at conditions where water rapidly crystallizes. In this talk, I will (i) discuss the general phenomenology of polyamorphism in water and its implications, and (ii) explore the effects of a LLPT on the pressure dependence of Tg(P) for LDA and HDA. Our study is based on computer simulations of two water models - one with a LLPT (ST2 model), and one without (SPC/E model). In the absence of a LLPT, Tg(P) for all glasses nearly coincide. Instead, when there is a LLPT, different glasses exhibit dramatically different Tg(P) loci which are directly linked with the LLPT. Available experimental data for Tg(P) are only consistent with the scenario that includes a LLPT (ST2 model) and hence, our results support the view that a LLPT may exist for the case of water.

  20. Sub- and super-Maxwellian evaporation of simple gases from liquid water

    International Nuclear Information System (INIS)

    Kann, Z. R.; Skinner, J. L.

    2016-01-01

    Non-Maxwellian evaporation of light atoms and molecules (particles) such as He and H 2 from liquids has been observed experimentally. In this work, we use simulations to study systematically the evaporation of Lennard-Jones particles from liquid water. We find instances of sub- and super-Maxwellian evaporation, depending on the mass of the particle and the particle-water interaction strength. The observed trends are in qualitative agreement with experiment. We interpret these trends in terms of the potential of mean force and the effectiveness and frequency of collisions during the evaporation process. The angular distribution of evaporating particles is also analyzed, and it is shown that trends in the energy from velocity components tangential and normal to the liquid surface must be understood separately in order to interpret properly the angular distributions.

  1. Sub- and super-Maxwellian evaporation of simple gases from liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Kann, Z. R.; Skinner, J. L., E-mail: skinner@chem.wisc.edu [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2016-04-21

    Non-Maxwellian evaporation of light atoms and molecules (particles) such as He and H{sub 2} from liquids has been observed experimentally. In this work, we use simulations to study systematically the evaporation of Lennard-Jones particles from liquid water. We find instances of sub- and super-Maxwellian evaporation, depending on the mass of the particle and the particle-water interaction strength. The observed trends are in qualitative agreement with experiment. We interpret these trends in terms of the potential of mean force and the effectiveness and frequency of collisions during the evaporation process. The angular distribution of evaporating particles is also analyzed, and it is shown that trends in the energy from velocity components tangential and normal to the liquid surface must be understood separately in order to interpret properly the angular distributions.

  2. Full molecular dynamics simulations of liquid water and carbon tetrachloride for two-dimensional Raman spectroscopy in the frequency domain

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Ju-Yeon, E-mail: ju8879@kuchem.kyoto-u.ac.jp; Ito, Hironobu, E-mail: h.ito@kuchem.kyoto-u.ac.jp; Tanimura, Yoshitaka, E-mail: tanimura@kuchem.kyoto-u.ac.jp

    2016-12-20

    Frequency-domain two-dimensional (2D) Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium–nonequilibrium hybrid molecular dynamics (MD) simulation algorithm. An appropriate representation of the 2D Raman spectrum obtained from MD simulations provides an easy-to-understand depiction of structural and dynamical properties. We elucidate mechanisms governing the 2D signal profiles involving anharmonic mode–mode coupling and the nonlinearities of the polarizability for the intermolecular and intramolecular vibrational modes. The predicted signal profiles and intensities can be utilized to analyze recently developed single-beam 2D spectra, whose signals are generated from a coherently controlled pulse, allowing the single-beam measurement to be carried out more efficiently. Moreover, the MD simulation results allow us to visualize the molecular structure and dynamics by comparing the accurately calculated spectrum with experimental result.

  3. Self-Radiolysis of Tritiated Water: Experimental Study and Simulation

    International Nuclear Information System (INIS)

    Heinze, Sylver; Stolz, Thibaut; Ducret, Didier; Colson, Jean-Claude

    2005-01-01

    Radioactive decay of tritium contained in tritiated water leads to the production of gaseous helium and, through self-radiolysis, to the formation of molecular hydrogen and oxygen. For safety management of tritiated water storage, it is essential to be able to predict pressure increase resulting from this phenomenon. The present study aims to identify the mechanisms that take place in self-radiolysis of chemically pure liquid tritiated water. The evolution of the concentration of hydrogen and oxygen in the gas phase of closed vessels containing tritiated water has been followed experimentally. Simulation of pure water radiolysis has been carried out using data from the literature. In order to fit experimental results, simulation should take into account gas phase recombination reaction between hydrogen and oxygen. A simplified system has been extracted from the complete chemical system used to simulate radiolysis. This system allows identifying the basic mechanisms that are responsible for tritiated water self-radiolysis

  4. Simulation of potential standalone liquid desiccant cooling cycles

    International Nuclear Information System (INIS)

    Das, Rajat Subhra; Jain, Sanjeev

    2015-01-01

    LDCS (Liquid desiccant cooling systems), capable of achieving dehumidification and cooling with low-grade heat input, can be effectively used for treating fresh air in hot and humid regions. These can also be operated using non-concentrating solar collectors. The present study is concerned with the evaluation of various potential liquid desiccant cycles for tropical climatic conditions. Six potential standalone liquid desiccant cycles are identified and analyzed to select the best configuration for achieving thermal comfort. A computer simulation model is developed in EES (Equation Solver) software platform to evaluate the performance of all the cycles at various operating conditions. Aqueous solution of LiCl (lithium chloride) is used as desiccant. Mass and energy balance equations of all the components along with their effectiveness and LiCl property correlation equations are solved simultaneously for given ambient conditions. As the desiccant circuit is a closed loop, no assumptions are made about its concentration and temperature in the algorithm. Supply air conditions, cooling capacity, COP (capacity and coefficient of performance) and CR (circulation rate) per unit cooling capacity and hot water temperature requirement are used as a measure for analyzing the performance of the different cycles. The effect of hot water temperature on the performance of the cycles is evaluated at ARI conditions. The performances of the cycles are also evaluated for cities selected from each of the climatic zone of India that represent typical tropical climates. Although all the cycles are feasible at ARI and hot and dry conditions, only two cycles can achieve the selected indoor conditions in the peak humid conditions. The results would be useful for selecting suitable liquid desiccant cycle for a given climate. - Highlights: • Six potential standalone liquid desiccant cycles identified and analyzed to select best configuration. • A computer simulation model is developed in

  5. Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals.

    Science.gov (United States)

    Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M

    2015-09-15

    A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup. © 2015 Wiley Periodicals, Inc.

  6. Ultrafast Librational Relaxation of H2O in Liquid Water

    DEFF Research Database (Denmark)

    Petersen, Jakob; Møller, Klaus Braagaard; Rey, Rossend

    2013-01-01

    The ultrafast librational (hindered rotational) relaxation of a rotationally excited H2O molecule in pure liquid water is investigated by means of classical nonequilibrium molecular dynamics simulations and a power and work analysis. This analysis allows the mechanism of the energy transfer from...... the excited H2O to its water neighbors, which occurs on a sub-100 fs time scale, to be followed in molecular detail, i.e., to determine which water molecules receive the energy and in which degrees of freedom. It is found that the dominant energy flow is to the four hydrogen-bonded water partners in the first...

  7. Expanding the calculation of activation volumes: Self-diffusion in liquid water

    Science.gov (United States)

    Piskulich, Zeke A.; Mesele, Oluwaseun O.; Thompson, Ward H.

    2018-04-01

    A general method for calculating the dependence of dynamical time scales on macroscopic thermodynamic variables from a single set of simulations is presented. The approach is applied to the pressure dependence of the self-diffusion coefficient of liquid water as a particularly useful illustration. It is shown how the activation volume associated with diffusion can be obtained directly from simulations at a single pressure, avoiding approximations that are typically invoked.

  8. Heat transfer on liquid-liquid interface of molten-metal and water

    International Nuclear Information System (INIS)

    Tanaka, T.; Saito, Yasushi; Mishima, Kaichiro

    2001-01-01

    Molten-core pool had been formed in the lower-head of TMI-2 pressure vessel at the severe accident. The lower head, however, didn't receive any damage by reactor core cooling. Heat transfer at outside of the lower head and boiling heat transfer at liquid-liquid interface of molten-metal and water, however, are important for initial cooling process of the molten-core pool. The heat transfer experiments for the liquid-liquid interface of molten-metal and water are carried out over the range of natural convection to film boiling region. Phenomenon on the heat transfer experiments are visualized by using of high speed video camera. Wood's metal and U-alloy 78 are used as molten-metal. The test section of the experiments consists of a copper block with heater, wood's metal, and water. Three thermocouple probes are used for temperature measurement of water side and the molten-metal side. Stability of the liquid-liquid interface is depended on the wetness of container wall for molten metal and the temperature distribution of the interface. Entrainment phenomena of molten-metal occurs by a fluctuation of the interface after boiling on the container wall surface. The boiling curves obtained from the liquid-liquid interface experiments are agree with the nucleate boiling and the film boiling correlations of solid-liquid system. (Suetake, M.)

  9. Simulations of electrolytes at the liquid-liquid interface and of lanthanide cations complexes in gas phase

    International Nuclear Information System (INIS)

    Berny, F.

    2000-01-01

    Two processes related to liquid/liquid extraction of ions by extractant molecules were studied: the ion approach at the interface and the ion complexation by ligands. In the first part, the behaviour of salts at the chloroform/water interface was simulated by molecular dynamics. The aim was to understand the way these salts ions approach the interface in order to be extracted. Some ions are repelled by the interface (K + , Cl - , UO 2 2+ , Na + , NO 3 - ) whereas others adsorb (amphiphilic molecules and also ClO 4 - , SCN - , guanidinium Gu + and picrate Pic - ). The surface-active counter-ions make the ion approach at the interface easier. In a perfectly homogeneous mixture of the two solvents (water and chloroform) de-mixing, the ions seem to influence the phases separation rate. Nitric acid which is known to favour liquid/liquid extraction reveals strong adsorption at the interface in its neutral form and a smaller one in its ionic form (H 3 O + /NO 3 - ). HNO 3 and H 3 O + display particular orientations at the interface: hydrogen atoms are pointing in the direction of the water slab. The nature of the organic phase can also influence the ion approach at the interface. For example, Gu + and Pic - adsorb much less at the supercritical CO 2 /water interface than at the chloroform/water interface. In the second part, complexes of La 3+ , Eu 3+ and Yb 3+ with ligands such as amide, urea, thio-amide, thiourea were studied by quantum mechanics. Our calculations show that cation-ligand interactions depend on the nature of substituents on ligands, on the presence of counter-ions or on the number of ligands in the complex. Sulfur compounds seem to less interact with cations than oxygen compounds. Ureas interact as much as amides and are potentially good ligands. (author)

  10. Analysis and computer simulation for transient flow in complex system of liquid piping

    International Nuclear Information System (INIS)

    Mitry, A.M.

    1985-01-01

    This paper is concerned with unsteady state analysis and development of a digital computer program, FLUTRAN, that performs a simulation of transient flow behavior in a complex system of liquid piping. The program calculates pressure and flow transients in the liquid filled piping system. The analytical model is based on the method of characteristics solution to the fluid hammer continuity and momentum equations. The equations are subject to wide variety of boundary conditions to take into account the effect of hydraulic devices. Water column separation is treated as a boundary condition with known head. Experimental tests are presented that exhibit transients induced by pump failure and valve closure in the McGuire Nuclear Station Low Level Intake Cooling Water System. Numerical simulation is conducted to compare theory with test data. Analytical and test data are shown to be in good agreement and provide validation of the model

  11. IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

    Energy Technology Data Exchange (ETDEWEB)

    Ni, Yicun; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2015-07-07

    Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFG spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm{sup −1} and a positive band centered at 1670 cm{sup −1}. We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface.

  12. IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

    Science.gov (United States)

    Ni, Yicun; Skinner, J. L.

    2015-07-01

    Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFG spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm-1 and a positive band centered at 1670 cm-1. We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface.

  13. Numerical simulation of liquid film flow on revolution surfaces with momentum integral method

    International Nuclear Information System (INIS)

    Bottoni Maurizio

    2005-01-01

    The momentum integral method is applied in the frame of safety analysis of pressure water reactors under hypothetical loss of coolant accident (LOCA) conditions to simulate numerically film condensation, rewetting and vaporization on the inner surface of pressure water reactor containment. From the conservation equations of mass and momentum of a liquid film arising from condensation of steam upon the inner of the containment during a LOCA in a pressure water reactor plant, an integro-differential equation is derived, referring to an arbitrary axisymmetric surface of revolution. This equation describes the velocity distribution of the liquid film along a meridian of a surface of revolution. From the integro-differential equation and ordinary differential equation of first order for the film velocity is derived and integrated numerically. From the velocity distribution the film thickness distribution is obtained. The solution of the enthalpy equation for the liquid film yields the temperature distribution on the inner surface of the containment. (authors)

  14. Molecular simulation of ionic liquids: current status and future opportunities

    International Nuclear Information System (INIS)

    Maginn, E J

    2009-01-01

    Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual compounds has exploded in the last decade, both at the academic and commercial level. Molecular simulations based on classical potentials have played an important role in helping researchers understand how condensed phase properties of these materials are linked to chemical structure and composition. Simulations have also predicted many properties and unexpected phenomena that have subsequently been confirmed experimentally. The beneficial impact molecular simulations have had on this field is due in large part to excellent timing. Just when computing power and simulation methods matured to the point where complex fluids could be studied in great detail, a new class of materials virtually unknown to experimentalists came on the scene and demanded attention. This topical review explores some of the history of ionic liquid molecular simulations, and then gives examples of the recent use of molecular dynamics and Monte Carlo simulation in understanding the structure of ionic liquids, the sorption of small molecules in ionic liquids, the nature of ionic liquids in the vapor phase and the dynamics of ionic liquids. This review concludes with a discussion of some of the outstanding problems facing the ionic liquid modeling community and how condensed phase molecular simulation experts not presently working on ionic liquids might help advance the field. (topical review)

  15. Simulation of a two phase boiling flow in Poseidon geometry with Astrid steam-water software

    International Nuclear Information System (INIS)

    Larrauri, D.

    1997-01-01

    After different validation test runs in tube an annular geometries, the simulation of a subcooled boiling flow in a rod bundle geometry has been achieved with ASTRID Steam-Water software. The experiment we have simulated is the Poseidon experiment. It is a three heating tube geometry. The thermohydraulic conditions of the simulated flow are closed to the DNB conditions. The simulation results are analysed and compared against the available measurements of liquid and wall temperatures. ASTRID Steam-Water behaviour in such a geometry brings satisfaction. The wall and the liquid temperatures are well predicted in the different parts of the flow. The void fraction reaches 40 % in the vicinity of the heating rods. Besides, the evolution of the different calculated variables shows that a three-dimensional simulation gives capital information for the analyse of the physical phenomena involved in this kind of flow. The good results obtained in Poseidon geometry lead us to think about simulating and analyzing rod bundle flows with ASTRID Steam-Water code. (author)

  16. Simulations of electrolytes at the liquid-liquid interface and of lanthanide cations complexes in gas phase; Simulations d'electrolytes a l'interface liquide/liquide et de complexes de cations lanthanides en phase gazeuse

    Energy Technology Data Exchange (ETDEWEB)

    Berny, F

    2000-07-01

    Two processes related to liquid/liquid extraction of ions by extractant molecules were studied: the ion approach at the interface and the ion complexation by ligands. In the first part, the behaviour of salts at the chloroform/water interface was simulated by molecular dynamics. The aim was to understand the way these salts ions approach the interface in order to be extracted. Some ions are repelled by the interface (K{sup +}, Cl{sup -}, UO{sub 2}{sup 2+}, Na{sup +}, NO{sub 3}{sup -}) whereas others adsorb (amphiphilic molecules and also ClO{sub 4}{sup -}, SCN{sup -}, guanidinium Gu{sup +} and picrate Pic{sup -}). The surface-active counter-ions make the ion approach at the interface easier. In a perfectly homogeneous mixture of the two solvents (water and chloroform) de-mixing, the ions seem to influence the phases separation rate. Nitric acid which is known to favour liquid/liquid extraction reveals strong adsorption at the interface in its neutral form and a smaller one in its ionic form (H{sub 3}O{sup +}/NO{sub 3}{sup -}). HNO{sub 3} and H{sub 3}O{sup +} display particular orientations at the interface: hydrogen atoms are pointing in the direction of the water slab. The nature of the organic phase can also influence the ion approach at the interface. For example, Gu{sup +} and Pic{sup -} adsorb much less at the supercritical CO{sub 2}/water interface than at the chloroform/water interface. In the second part, complexes of La{sup 3+}, Eu{sup 3+} and Yb{sup 3+} with ligands such as amide, urea, thio-amide, thiourea were studied by quantum mechanics. Our calculations show that cation-ligand interactions depend on the nature of substituents on ligands, on the presence of counter-ions or on the number of ligands in the complex. Sulfur compounds seem to less interact with cations than oxygen compounds. Ureas interact as much as amides and are potentially good ligands. (author)

  17. Numerical simulation of non-conventional liquid fuels feeding in a bubbling fluidized bed combustor

    Directory of Open Access Journals (Sweden)

    Mladenović Milica R.

    2013-01-01

    Full Text Available The paper deals with the development of mathematical models for detailed simulation of lateral jet penetration into the fluidized bed (FB, primarily from the aspect of feeding of gaseous and liquid fuels into FB furnaces. For that purpose a series of comparisons has been performed between the results of in-house developed procedure- fluid-porous medium numerical simulation of gaseous jet penetration into the fluidized bed, Fluent’s two-fluid Euler-Euler FB simulation model, and experimental results (from the literature of gaseous jet penetration into the 2D FB. The calculation results, using both models, and experimental data are in good agreement. The developed simulation procedures of jet penetration into the FB are applied to the analysis of the effects, which are registered during the experiments on a fluidized pilot furnace with feeding of liquid waste fuels into the bed, and brief description of the experiments is also presented in the paper. Registered effect suggests that the water in the fuel improved mixing of fuel and oxidizer in the FB furnace, by increasing jet penetration into the FB due to sudden evaporation of water at the entry into the furnace. In order to clarify this effect, numerical simulations of jet penetration into the FB with three-phase systems: gas (fuel, oxidizer, and water vapour, bed particles and water, have been carried out. [Projekat Ministarstva nauke Republike Srbije, br. TR33042: Improvement of the industrial fluidized bed facility, in scope of technology for energy efficient and environmentally feasible combustion of various waste materials in the fluidized bed

  18. Decompression-induced melting of ice IV and the liquid-liquid transition in water

    Science.gov (United States)

    Mishima, Osamu; Stanley, H. Eugene

    1998-03-01

    Although liquid water has been the focus of intensive research for over 100 years, a coherent physical picture that unifies all of the known anomalies of this liquid, is still lacking. Some of these anomalies occur in the supercooled region, and have been rationalized on the grounds of a possible retracing of the liquid-gas spinodal (metastability limit) line into the supercooled liquid region, or alternatively the presence of a line of first-order liquid-liquid phase transitions in this region which ends in a critical point,. But these ideas remain untested experimentally, in part because supercooled water can be probed only above the homogeneous nucleation temperature TH at which water spontaneously crystallizes. Here we report an experimental approach that is not restricted by the barrier imposed by TH, involving measurement of the decompression-induced melting curves of several high-pressure phases of ice in small emulsified droplets. We find that the melting curve for ice IV seems to undergo a discontinuity at precisely the location proposed for the line of liquid-liquid phase transitions. This is consistent with, but does not prove, the coexistence of two different phases of (supercooled) liquid water. From the experimental data we calculate a possible Gibbs potential surface and a corresponding equation of state for water, from the forms of which we estimate the coordinates of the liquid-liquid critical point to be at pressure Pc ~ 0.1GPa and temperature Tc ~ 220K.

  19. Kinetics of proton migration in liquid water.

    Science.gov (United States)

    Chen, Hanning; Voth, Gregory A; Agmon, Noam

    2010-01-14

    We have utilized multistate empirical valence bond (MS-EVB3) simulations of protonated liquid water to calculate the relative mean-square displacement (MSD) and the history-independent time correlation function, c(t), of the hydrated proton center of excess charge (CEC) with respect to the water molecule on which it has initially resided. The MSD is nonlinear for the first 15 ps, suggesting that the relative diffusion coefficient increases from a small value, D(0), at short separations to its larger bulk value, D(infinity), at large separations. With the ensuing distance-dependent diffusion coefficient, D(r), the time dependence of both the MSD and c(t) agrees quantitatively with the solution of a diffusion equation for reversible geminate recombination. This suggests that the relative motion of the CEC is not independent from the nearby water molecules, in agreement with theoretical and experimental observations that large water clusters participate in the mechanism of proton mobility.

  20. Experimental, Numerical, and Analytical Slosh Dynamics of Water and Liquid Nitrogen in a Spherical Tank

    Science.gov (United States)

    Storey, Jedediah Morse

    2016-01-01

    Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecraft's mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many experimental and numerical studies of water slosh have been conducted. However, slosh data for cryogenic liquids is lacking. Water and cryogenic liquid nitrogen are used in various ground-based tests with a spherical tank to characterize damping, slosh mode frequencies, and slosh forces. A single ring baffle is installed in the tank for some of the tests. Analytical models for slosh modes, slosh forces, and baffle damping are constructed based on prior work. Select experiments are simulated using a commercial CFD software, and the numerical results are compared to the analytical and experimental results for the purposes of validation and methodology-improvement.

  1. Nature of the anomalies in the supercooled liquid state of the mW model of water

    Science.gov (United States)

    Holten, Vincent; Limmer, David T.; Molinero, Valeria; Anisimov, Mikhail A.

    2013-05-01

    The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of these anomalies, the existence of a second (liquid-liquid) critical point, is not supported by simulations for this model. In this work, we reproduce the anomalies of the mW model with two thermodynamic scenarios: one based on a non-ideal "mixture" with two different types of local order of the water molecules, and one based on weak crystallization theory. We show that both descriptions accurately reproduce the model's basic thermodynamic properties. However, the coupling constant required for the power laws implied by weak crystallization theory is too large relative to the regular backgrounds, contradicting assumptions of weak crystallization theory. Fluctuation corrections outside the scope of this work would be necessary to fit the forms predicted by weak crystallization theory. For the two-state approach, the direct computation of the low-density fraction of molecules in the mW model is in agreement with the prediction of the phenomenological equation of state. The non-ideality of the "mixture" of the two states never becomes strong enough to cause liquid-liquid phase separation, also in agreement with simulation results.

  2. Nature of the anomalies in the supercooled liquid state of the mW model of water.

    Science.gov (United States)

    Holten, Vincent; Limmer, David T; Molinero, Valeria; Anisimov, Mikhail A

    2013-05-07

    The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of these anomalies, the existence of a second (liquid-liquid) critical point, is not supported by simulations for this model. In this work, we reproduce the anomalies of the mW model with two thermodynamic scenarios: one based on a non-ideal "mixture" with two different types of local order of the water molecules, and one based on weak crystallization theory. We show that both descriptions accurately reproduce the model's basic thermodynamic properties. However, the coupling constant required for the power laws implied by weak crystallization theory is too large relative to the regular backgrounds, contradicting assumptions of weak crystallization theory. Fluctuation corrections outside the scope of this work would be necessary to fit the forms predicted by weak crystallization theory. For the two-state approach, the direct computation of the low-density fraction of molecules in the mW model is in agreement with the prediction of the phenomenological equation of state. The non-ideality of the "mixture" of the two states never becomes strong enough to cause liquid-liquid phase separation, also in agreement with simulation results.

  3. Simulation of liquid helium

    International Nuclear Information System (INIS)

    Ceperley, D.M.

    1985-07-01

    The author discusses simulation methods for quantum mechanical systems at finite temperatures. Recently it has been shown that static properties of some quantum systems can be obtained by simulation in a straightforward manner using path integrals, albeit with an order of magnitude more computing effort needed than for the corresponding classical systems. Some dynamical information can be gleaned from these simulations as will be discussed below. But this is very limited - there is no quantum version of the molecular dynamics method. The path integral method is illustrated by discussing the application to liquid helium. 12 refs., 8 figs

  4. Simulation of water movement and NaCl transport

    International Nuclear Information System (INIS)

    Li Xun; Zheng Zhihong; Yang Zeping

    2008-01-01

    Modeling of water flow and solute transport in the near-field of a high-level radioactive waste repository with TOUGH2 is done. The results show that salt accumulation in buffer material is not so significant, precipitation does not occur throughout the period covered by our simualtions. Further more, the changeable law of volumetric water content, liquid velocity and dissolved concentration of sodium chloride with simulated time or distance are attained, which is the base of understanding evolvement of near-field. (authors)

  5. Global statistics of liquid water content and effective number concentration of water clouds over ocean derived from combined CALIPSO and MODIS measurements

    Directory of Open Access Journals (Sweden)

    Y. Hu

    2007-06-01

    Full Text Available This study presents an empirical relation that links the volume extinction coefficients of water clouds, the layer integrated depolarization ratios measured by lidar, and the effective radii of water clouds derived from collocated passive sensor observations. Based on Monte Carlo simulations of CALIPSO lidar observations, this method combines the cloud effective radius reported by MODIS with the lidar depolarization ratios measured by CALIPSO to estimate both the liquid water content and the effective number concentration of water clouds. The method is applied to collocated CALIPSO and MODIS measurements obtained during July and October of 2006, and January 2007. Global statistics of the cloud liquid water content and effective number concentration are presented.

  6. Global statistics of liquid water content and effective number concentration of water clouds over ocean derived from combined CALIPSO and MODIS measurements

    Science.gov (United States)

    Hu, Y.; Vaughan, M.; McClain, C.; Behrenfeld, M.; Maring, H.; Anderson, D.; Sun-Mack, S.; Flittner, D.; Huang, J.; Wielicki, B.; Minnis, P.; Weimer, C.; Trepte, C.; Kuehn, R.

    2007-06-01

    This study presents an empirical relation that links the volume extinction coefficients of water clouds, the layer integrated depolarization ratios measured by lidar, and the effective radii of water clouds derived from collocated passive sensor observations. Based on Monte Carlo simulations of CALIPSO lidar observations, this method combines the cloud effective radius reported by MODIS with the lidar depolarization ratios measured by CALIPSO to estimate both the liquid water content and the effective number concentration of water clouds. The method is applied to collocated CALIPSO and MODIS measurements obtained during July and October of 2006, and January 2007. Global statistics of the cloud liquid water content and effective number concentration are presented.

  7. Impact of water dilution and cation tail length on ionic liquid characteristics: Interplay between polar and non-polar interactions

    International Nuclear Information System (INIS)

    Hegde, Govind A.; Bharadwaj, Vivek S.; Kinsinger, Corey L.; Schutt, Timothy C.; Pisierra, Nichole R.; Maupin, C. Mark

    2016-01-01

    The recalcitrance of lignocellulosic biomass poses a major challenge that hinders the economical utilization of biomass for the production of biofuel, plastics, and chemicals. Ionic liquids have become a promising solvent that addresses many issues in both the pretreatment process and the hydrolysis of the glycosidic bond for the deconstruction of cellulosic materials. However, to make the use of ionic liquids economically viable, either the cost of ionic liquids must be reduced, or a less expensive solvent (e.g., water) may be added to reduce the overall amount of ionic liquid used in addition to reducing the viscosity of the binary liquid mixture. In this work, we employ atomistic molecular dynamics simulations to investigate the impact of water dilution on the overall liquid structure and properties of three imidazolium based ionic liquids. It is found that ionic liquid-water mixtures exhibit characteristics that can be grouped into two distinct regions, which are a function of the ionic liquid concentration. The trends observed in each region are found to correlate with the ordering in the local structure of the ionic liquid that arises from the dynamic interactions between the ion pairs. Simulation results suggest that there is a high level of local ordering in the molecular structure at high concentrations of ionic liquids that is driven by the aggregation of the cationic tails and the anion-water interactions. It is found that as the concentration of ionic liquids in the binary mixture is decreased, there is a point at which the competing self and cross interaction energies between the ionic liquid and water shifts away from a cation-anion dominated regime, which results in a significant change in the mixture properties. This break point, which occurs around 75% w/w ionic liquids, corresponds to the point at which water molecules percolate into the ionic liquid network disrupting the ionic liquids’ nanostructure. It is observed that as the cationic alkyl

  8. Detailed simulations of liquid and solid-liquid mixing : Turbulent agitated flow and mass transfer

    NARCIS (Netherlands)

    Hartmann, H.

    2005-01-01

    This thesis aims at a contribution to reliable and accurate predictions of complex, multi-phase processes. The reader is presented detailed simulations on liquid and solid-liquid mixing using large eddy simulations (LES) including scalar mixing and particle transport in a Rushton turbine stirred

  9. Observed and simulated temperature dependence of the liquid water path of low clouds

    Energy Technology Data Exchange (ETDEWEB)

    Del Genio, A.D.; Wolf, A.B. [NASA Goddard Institute for Space Studies, New York, NY (United States)

    1996-04-01

    Data being acquired at the Atmospheric Radiation Measurement (ARM) Southern great Plains (SGP) Cloud and Radiation Testbed (CART) site can be used to examine the factors determining the temperature dependence of cloud optical thickness. We focus on cloud liquid water and physical thickness variations which can be derived from existing ARM measurements.

  10. Verification on spray simulation of a pintle injector for liquid rocket engine

    Science.gov (United States)

    Son, Min; Yu, Kijeong; Radhakrishnan, Kanmaniraja; Shin, Bongchul; Koo, Jaye

    2016-02-01

    The pintle injector used for a liquid rocket engine is a newly re-attracted injection system famous for its wide throttle ability with high efficiency. The pintle injector has many variations with complex inner structures due to its moving parts. In order to study the rotating flow near the injector tip, which was observed from the cold flow experiment using water and air, a numerical simulation was adopted and a verification of the numerical model was later conducted. For the verification process, three types of experimental data including velocity distributions of gas flows, spray angles and liquid distribution were all compared using simulated results. The numerical simulation was performed using a commercial simulation program with the Eulerian multiphase model and axisymmetric two dimensional grids. The maximum and minimum velocities of gas were within the acceptable range of agreement, however, the spray angles experienced up to 25% error when the momentum ratios were increased. The spray density distributions were quantitatively measured and had good agreement. As a result of this study, it was concluded that the simulation method was properly constructed to study specific flow characteristics of the pintle injector despite having the limitations of two dimensional and coarse grids.

  11. Preliminary experimental study of liquid lithium water interaction

    International Nuclear Information System (INIS)

    You, X.M.; Tong, L.L.; Cao, X.W.

    2015-01-01

    Highlights: • Explosive reaction occurs when lithium temperature is over 300 °C. • The violence of liquid lithium water interaction increases with the initial temperature of liquid lithium. • The interaction is suppressed when the initial water temperature is above 70 °C. • Steam explosion is not ignorable in the risk assessment of liquid lithium water interaction. • Explosion strength of liquid lithium water interaction is evaluated by explosive yield. - Abstract: Liquid lithium is the best candidate for a material with low Z and low activation, and is one of the important choices for plasma facing materials in magnetic fusion devices. However, liquid lithium reacts violently with water under the conditions of loss of coolant accidents. The release of large heats and hydrogen could result in the dramatic increase of temperature and pressure. The lithium–water explosion has large effect on the safety of fusion devices, which is an important content for the safety assessment of fusion devices. As a preliminary investigation of liquid lithium water interaction, the test facility has been built and experiments have been conducted under different conditions. The initial temperature of lithium droplet ranged from 200 °C to 600 °C and water temperature was varied between 20 °C and 90 °C. Lithium droplets were released into the test section with excess water. The shape of lithium droplet and steam generated around the lithium were observed by the high speed camera. At the same time, the pressure and temperature in the test section were recorded during the violent interactions. The preliminary experimental results indicate that the initial temperature of lithium and water has an effect on the violence of liquid lithium water interaction.

  12. Preliminary experimental study of liquid lithium water interaction

    Energy Technology Data Exchange (ETDEWEB)

    You, X.M.; Tong, L.L.; Cao, X.W., E-mail: caoxuewu@sjtu.edu.cn

    2015-10-15

    Highlights: • Explosive reaction occurs when lithium temperature is over 300 °C. • The violence of liquid lithium water interaction increases with the initial temperature of liquid lithium. • The interaction is suppressed when the initial water temperature is above 70 °C. • Steam explosion is not ignorable in the risk assessment of liquid lithium water interaction. • Explosion strength of liquid lithium water interaction is evaluated by explosive yield. - Abstract: Liquid lithium is the best candidate for a material with low Z and low activation, and is one of the important choices for plasma facing materials in magnetic fusion devices. However, liquid lithium reacts violently with water under the conditions of loss of coolant accidents. The release of large heats and hydrogen could result in the dramatic increase of temperature and pressure. The lithium–water explosion has large effect on the safety of fusion devices, which is an important content for the safety assessment of fusion devices. As a preliminary investigation of liquid lithium water interaction, the test facility has been built and experiments have been conducted under different conditions. The initial temperature of lithium droplet ranged from 200 °C to 600 °C and water temperature was varied between 20 °C and 90 °C. Lithium droplets were released into the test section with excess water. The shape of lithium droplet and steam generated around the lithium were observed by the high speed camera. At the same time, the pressure and temperature in the test section were recorded during the violent interactions. The preliminary experimental results indicate that the initial temperature of lithium and water has an effect on the violence of liquid lithium water interaction.

  13. 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.

  14. Ice and water droplets on graphite: A comparison of quantum and classical simulations

    International Nuclear Information System (INIS)

    Ramírez, Rafael; Singh, Jayant K.; Müller-Plathe, Florian; Böhm, Michael C.

    2014-01-01

    Ice and water droplets on graphite have been studied by quantum path integral and classical molecular dynamics simulations. The point-charge q-TIP4P/F potential was used to model the interaction between flexible water molecules, while the water-graphite interaction was described by a Lennard-Jones potential previously used to reproduce the macroscopic contact angle of water droplets on graphite. Several energetic and structural properties of water droplets with sizes between 10 2 and 10 3 molecules were analyzed in a temperature interval of 50–350 K. The vibrational density of states of crystalline and amorphous ice drops was correlated to the one of ice Ih to assess the influence of the droplet interface and molecular disorder on the vibrational properties. The average distance of covalent OH bonds is found 0.01 Å larger in the quantum limit than in the classical one. The OO distances are elongated by 0.03 Å in the quantum simulations at 50 K. Bond distance fluctuations are large as a consequence of the zero-point vibrations. The analysis of the H-bond network shows that the liquid droplet is more structured in the classical limit than in the quantum case. The average kinetic and potential energy of the ice and water droplets on graphite has been compared with the values of ice Ih and liquid water as a function of temperature. The droplet kinetic energy shows a temperature dependence similar to the one of liquid water, without apparent discontinuity at temperatures where the droplet is solid. However, the droplet potential energy becomes significantly larger than the one of ice or water at the same temperature. In the quantum limit, the ice droplet is more expanded than in a classical description. Liquid droplets display identical density profiles and liquid-vapor interfaces in the quantum and classical limits. The value of the contact angle is not influenced by quantum effects. Contact angles of droplets decrease as the size of the water droplet increases

  15. Calculated depth-dose distributions for H+ and He+ beams in liquid water

    International Nuclear Information System (INIS)

    Garcia-Molina, Rafael; Abril, Isabel; Denton, Cristian D.; Heredia-Avalos, Santiago; Kyriakou, Ioanna; Emfietzoglou, Dimitris

    2009-01-01

    We have calculated the dose distribution delivered by proton and helium beams in liquid water as a function of the target-depth, for incident energies in the range 0.5-10 MeV/u. The motion of the projectiles through the stopping medium is simulated by a code that combines Monte Carlo and a finite differences algorithm to consider the electronic stopping power, evaluated in the dielectric framework, and the multiple nuclear scattering with the target nuclei. Changes in projectile charge-state are taken into account dynamically as it moves through the target. We use the MELF-GOS model to describe the energy loss function of liquid water, obtaining a value of 79.4 eV for its mean excitation energy. Our calculated stopping powers and depth-dose distributions are compared with those obtained using other methods to describe the energy loss function of liquid water, such as the extended Drude and the Penn models, as well as with the prediction of the SRIM code and the tables of ICRU.

  16. Resonant inelastic X-ray scattering of liquid water

    International Nuclear Information System (INIS)

    Nilsson, Anders; Tokushima, Takashi; Horikawa, Yuka; Harada, Yoshihisa; Ljungberg, Mathias P.; Shin, Shik; Pettersson, Lars G.M.

    2013-01-01

    Highlights: ► Two peaks are observed in the lone pair region of the XES spectrum of water assigned to tetrahedral and distorted hydrogen bonding configurations. ► The isotope effect observed as different relative peak heights is due to spectral line shape differences. ► The two different hydrogen bonding environments can be related to local structures mimicking either low density water or high density water. -- Abstract: We review recent studies using resonant inelastic X-ray scattering (RIXS) or also here denoted X-ray emission spectroscopy (XES) on liquid water and the assignment of the two sharp peaks in the lone-pair region. Using the excitation energy dependence we connect the two peaks to specific features in the X-ray absorption (XAS) spectrum which have independently been assigned to molecules in tetrahedral or distorted configurations. The polarization dependence shows that both peaks are of 1b 1 origin supporting an interpretation in terms of two structural species, tetrahedral or disordered, which is furthermore consistent with the temperature-dependence of the two peaks. We discuss effects of life-time vibrational interference and how this affects the two components differently and also leads to differences in the relative peak heights for H 2 O and D 2 O. We show furthermore that the inherent structure in molecular dynamics simulations contain the structural bimodality suggested by XES, but this is smeared out in the real structure when temperature is included. We present a discussion around alternative interpretations suggesting that the origin of the two peaks is related to ultrafast dissociation and show evidence that such a model is inconsistent with several experimental observations and theoretical concepts. We conclude that the peaks reflect a temperature-dependent balance in fluctuations between tetrahedral and disordered structures in the liquid. This is well-aligned with theories of water under supercooled conditions and higher pressures

  17. Resonant inelastic X-ray scattering of liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, Anders, E-mail: nilsson@slac.stanford.edu [SUNCAT Ctr Interface Sci and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Department of Physics, AlbaNova University Center, Stockholm University, SE-10691 (Sweden); Tokushima, Takashi [RIKEN/Spring-8, Sayo-cho, Sayo, Hyogo 679-5148 (Japan); Horikawa, Yuka [RIKEN/Spring-8, Sayo-cho, Sayo, Hyogo 679-5148 (Japan); Institute for Solid State Physics (ISSP), The University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Harada, Yoshihisa [RIKEN/Spring-8, Sayo-cho, Sayo, Hyogo 679-5148 (Japan); Institute for Solid State Physics (ISSP), The University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Synchrotron Radiation Research Organization, The University of Tokyo, Sayo-cho, Sayo, Hyogo 679-5165 (Japan); Ljungberg, Mathias P. [Department of Physics, AlbaNova University Center, Stockholm University, SE-10691 (Sweden); Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, E-08193 Bellaterra (Spain); Shin, Shik [RIKEN/Spring-8, Sayo-cho, Sayo, Hyogo 679-5148 (Japan); Institute for Solid State Physics (ISSP), The University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Synchrotron Radiation Research Organization, The University of Tokyo, Sayo-cho, Sayo, Hyogo 679-5165 (Japan); Pettersson, Lars G.M. [Department of Physics, AlbaNova University Center, Stockholm University, SE-10691 (Sweden)

    2013-06-15

    Highlights: ► Two peaks are observed in the lone pair region of the XES spectrum of water assigned to tetrahedral and distorted hydrogen bonding configurations. ► The isotope effect observed as different relative peak heights is due to spectral line shape differences. ► The two different hydrogen bonding environments can be related to local structures mimicking either low density water or high density water. -- Abstract: We review recent studies using resonant inelastic X-ray scattering (RIXS) or also here denoted X-ray emission spectroscopy (XES) on liquid water and the assignment of the two sharp peaks in the lone-pair region. Using the excitation energy dependence we connect the two peaks to specific features in the X-ray absorption (XAS) spectrum which have independently been assigned to molecules in tetrahedral or distorted configurations. The polarization dependence shows that both peaks are of 1b{sub 1} origin supporting an interpretation in terms of two structural species, tetrahedral or disordered, which is furthermore consistent with the temperature-dependence of the two peaks. We discuss effects of life-time vibrational interference and how this affects the two components differently and also leads to differences in the relative peak heights for H{sub 2}O and D{sub 2}O. We show furthermore that the inherent structure in molecular dynamics simulations contain the structural bimodality suggested by XES, but this is smeared out in the real structure when temperature is included. We present a discussion around alternative interpretations suggesting that the origin of the two peaks is related to ultrafast dissociation and show evidence that such a model is inconsistent with several experimental observations and theoretical concepts. We conclude that the peaks reflect a temperature-dependent balance in fluctuations between tetrahedral and disordered structures in the liquid. This is well-aligned with theories of water under supercooled conditions and

  18. Some new fatigue tests in high temperature water and liquid sodium environment

    International Nuclear Information System (INIS)

    Hattori, Takahiro; Yamauchi, Takayoshi; Kanasaki, Hiroshi; Kondo, Yoshiyuki; Endo, Tadayoshi.

    1987-01-01

    To evaluate the fatigue strength of structural materials for PWR or FBR plants, fatigue test data must be obtained in an environment of simulated primary and secondary water for PWR or of high temperature liquid sodium for FBR. Generally, such tests make it necessary to prepare expensive facilities, so when large amount of fatigue data are required, it is necessary to rationalize and simplify the fatigue tests while maintaining high accuracy. At the Takasago Research Development Center, efforts to rationalize facilities and maintain accuracy in fatigue tests have been made by developing new test methods and improving conventional techniques. This paper introduces a new method of low cycle fatigue test in high temperature water, techniques for automatic measurement of crack initiation and propagation in high temperature water environment and a multiple type fatigue testing machine for high temperature liquid sodium. (author)

  19. Dynamic analysis of bulk-fill composites: Effect of food-simulating liquids.

    Science.gov (United States)

    Eweis, Ahmed Hesham; Yap, Adrian U-Jin; Yahya, Noor Azlin

    2017-10-01

    This study investigated the effect of food simulating liquids on visco-elastic properties of bulk-fill restoratives using dynamic mechanical analysis. One conventional composite (Filtek Z350 [FZ]), two bulk-fill composites (Filtek Bulk-fill [FB] and Tetric N Ceram [TN]) and a bulk-fill giomer (Beautifil-Bulk Restorative [BB]) were evaluated. Specimens (12 × 2 × 2mm) were fabricated using customized stainless steel molds. The specimens were light-cured, removed from their molds, finished, measured and randomly divided into six groups. The groups (n = 10) were conditioned in the following mediums for 7 days at 37°C: air (control), artificial saliva (SAGF), distilled water, 0.02N citric acid, heptane, 50% ethanol-water solution. Specimens were assessed using dynamic mechanical testing in flexural three-point bending mode and their respective mediums at 37°C and a frequency range of 0.1-10Hz. The distance between the supports were fixed at 10mm and an axial load of 5N was employed. Data for elastic modulus, viscous modulus and loss tangent were subjected to ANOVA/Tukey's tests at significance level p food-simulating liquids on the visco-elastic properties of bulk-fill composites was material and medium dependent. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2016-01-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  1. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-21

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  2. Divergent trend in density versus viscosity of ionic liquid/water mixtures: a molecular view from guanidinium ionic liquids.

    Science.gov (United States)

    Singh, Akhil Pratap; Gardas, Ramesh L; Senapati, Sanjib

    2015-10-14

    Ionic liquids (ILs) have shown great potential in the dissolution and stability of biomolecules when a low-to-moderate quantity of water is added. Hence, determining the thermophysical properties and understanding these novel mixtures at the molecular level are of both fundamental and practical importance. In this context, here we report the synthesis of two nontoxic guanidinium cation based ILs, tetramethylguanidinium benzoate [TMG][BEN] and tetramethylguanidinium salicylate [TMG][SAL], and present a detailed comparison of their thermophysical properties in the presence of water. The results show that the [TMG][SAL]/water mixtures have higher density and higher apparent molar volume, but a lower viscosity and higher compressibility than the [TNG][BEN]/water mixtures. The measured viscosity and compressibility data are explained from ab initio quantum mechanical calculations and liquid-phase molecular dynamics simulations, where salicylate anions of denser [TMG][SAL]/water were found to exist as isolated ions due to intramolecular H-bonding. On the contrary, intermolecular H-bonding among the benzoate anions and their strong tendency to form an extended H-bonding network with water made [TMG][BEN]/water solutions more viscous and less compressible. This study shows the importance of probing these emerging solvents at the molecular-to-atomic level, which could be helpful in their optimal usage for task-specific applications.

  3. Water hammer simulator

    International Nuclear Information System (INIS)

    Sinha, S.K.; Madia, J.; Dixon, S.

    1995-01-01

    The Consolidated Edison Company of New York, Inc. (Con Edison) has constructed a first-of-a-kind water hammer events simulator for use at its training center. The Learning Center, Con Edison's central training facility, intends to use the simulator as an educational tool to demonstrate the various mechanisms of the water hammer phenomenon to power plant designers, engineers and operators. The water hammer phenomenon has been studied extensively for the past 15 years for the nuclear industry. However, the acknowledge of the various water hammer mechanisms and the measures to prevent or mitigate water hammer have not been widely disseminated among the operators of fossil-fueled power plants. Con Edison personnel who operate the various generation stations and the New York City steam distribution systems are expected to benefit from the new simulator. Knowledge gained from interacting with the simulator will be very important in helping the Con Edison prevent, mitigate, or accommodate water hammer at its facilities. The water hammer simulator was fabricated in Con Edison's central machine shop. Details of the design and construction of the simulator were finalized in consultation with Creare, Inc., an engineering research firm, located in Hanover, New Hampshire. The simulator seeks to recreate the essential features of water hammer in steam mines following the buildup of cold (subcooled) water by condensation and steam-water interaction. This paper describes the fabrication, design, testing, and operation of the Con Edison water hammer simulator. A discussion of how Con Edison plans to use the facility at The Learning Center is included

  4. Measurement of gas-liquid two-phase flow around horizontal tube bundle using SF6-water. Simulating high-pressure high-temperature gas-liquid two-phase flow of PWR/SG secondary coolant side at normal pressure

    International Nuclear Information System (INIS)

    Ishikawa, Atsushi; Imai, Ryoj; Tanaka, Takahiro

    2014-01-01

    In order to improve prediction accuracy of analysis code used for design and development of industrial products, technology had been developed to create and evaluate constitutive equation incorporated in analysis code. The experimental facility for PWR/SG U tubes part was manufactured to measure local void fraction and gas-liquid interfacial velocity with forming gas-liquid upward two-phase flow simulating high-pressure high-temperature secondary coolant (water-steam) rising vertically around horizontal tube bundle. The experimental facility could reproduce flow field having gas-liquid density ratio equivalent to real system with no heating using SF6 (Sulfur Hexafluoride) gas at normal temperature and pressure less than 1 MPa, because gas-liquid density ratio, surface tension and gas-liquid viscosity ratio were important parameters to determine state of gas-liquid two-phase flow and gas-liquid density ratio was most influential. Void fraction was measured by two different methods of bi-optical probe and conductivity type probe. Test results of gas-liquid interfacial velocity vs. apparent velocity were in good agreement with existing empirical equation within 10% error, which could confirm integrity of experimental facility and appropriateness of measuring method so as to set up original constitutive equation in the future. (T. Tanaka)

  5. Further evidence of a liquid-liquid transition in interfacial water

    International Nuclear Information System (INIS)

    Zanotti, J-M; Bellissent-Funel, M C; Chen, S-H; Kolesnikov, A I

    2006-01-01

    In a previous paper we combined calorimetric, diffraction and high-resolution quasi-elastic neutron scattering data to show that after exhibiting a glass transition at 165 K, interfacial water experiences a first order liquid-liquid transition at 240 K from a low-density to a high-density liquid. Here we present further evidence of these transitions obtained by high-energy inelastic neutron scattering

  6. (Liquid + liquid), (solid + liquid), and (solid + liquid + liquid) equilibria of systems containing cyclic ether (tetrahydrofuran or 1,3-dioxolane), water, and a biological buffer MOPS

    International Nuclear Information System (INIS)

    Altway, Saidah; Taha, Mohamed; Lee, Ming-Jer

    2015-01-01

    Graphical abstract: - Highlights: • MOPS buffer induced liquid phase splitting for mixtures of water with THF or 1,3-dioxolane. • Phase boundaries of LLE, SLE, and SLLE were determined experimentally. • Tie-lines at LLE and at SLLE were also measured. • Phase diagrams of MOPS + water + THF or 1,3-dioxolane are prepared. • LLE tie-line data are correlated satisfactorily with the NRTL model. - Abstract: Two liquid phases were formed as the addition of a certain amount of biological buffer 3-(N-morpholino)propane sulfonic acid (MOPS) in the aqueous solutions of tetrahydrofuran (THF) or 1,3-dioxolane. To evaluate the feasibility of recovering the cyclic ethers from their aqueous solutions with the aid of MOPS, we determined experimentally the phase diagrams of the ternary systems of {cyclic ether (THF or 1,3-dioxolane) + water + MOPS} at T = 298.15 K under atmospheric pressure. In this study, the solubility data of MOPS in water and in the mixed solvents of water/cyclic ethers were obtained from the results of a series of density measurements, while the (liquid + liquid) and the (solid + liquid + liquid) phase boundaries were determined by visually inspection. Additionally, the tie-line results for (liquid + liquid) equilibrium (LLE) and for (solid + liquid + liquid) equilibrium (SLLE) were measured using an analytical method. The reliability of the experimental LLE tie-line results data was validated by using the Othmer–Tobias correlation. These LLE tie-line values were correlated well with the NRTL model. The phase diagrams obtained from this study reveal that MOPS is a feasible green auxiliary agent to recover the cyclic ethers from their aqueous solutions, especially for 1,3-dioxolane

  7. (Ternary liquid + liquid) equilibria for (water + acetone + α-pinene, or β-pinene, or limonene) mixtures

    International Nuclear Information System (INIS)

    Li Xiaoli; Tamura, Kazuhiro

    2010-01-01

    (Ternary liquid + liquid) equilibria (tie-lines) of (water + acetone + α-pinene) at T = (288.15, 298.15, and 308.15) K and (water + acetone + β-pinene, or limonene) at T = 298.15 K have been measured. The experimental (ternary liquid + liquid) equilibrium data have been correlated successfully by the original UNIQUAC and modified UNIQUAC models. The modified UNIQUAC model reproduced accurately the experimental results for the (water + acetone + α-pinene) system at all the temperatures but fairly agreed with the experimental data for the (water + acetone + β-pinene, or limonene) systems.

  8. Behavior of supercooled aqueous solutions stemming from hidden liquid-liquid transition in water.

    Science.gov (United States)

    Biddle, John W; Holten, Vincent; Anisimov, Mikhail A

    2014-08-21

    A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid-liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H2O-NaCl and H2O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid-liquid transition. We elucidate the non-conserved nature of the order parameter (extent of "reaction" between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.

  9. Liquid Water Restricts Habitability in Extreme Deserts

    Science.gov (United States)

    Cockell, Charles S.; Brown, Sarah; Landenmark, Hanna; Samuels, Toby; Siddall, Rebecca; Wadsworth, Jennifer

    2017-04-01

    Liquid water is a requirement for biochemistry, yet under some circumstances it is deleterious to life. Here, we show that liquid water reduces the upper temperature survival limit for two extremophilic photosynthetic microorganisms (Gloeocapsa and Chroococcidiopsis spp.) by greater than 40°C under hydrated conditions compared to desiccated conditions. Under hydrated conditions, thermal stress causes protein inactivation as shown by the fluorescein diacetate assay. The presence of water was also found to enhance the deleterious effects of freeze-thaw in Chroococcidiopsis sp. In the presence of water, short-wavelength UV radiation more effectively kills Gloeocapsa sp. colonies, which we hypothesize is caused by factors including the greater penetration of UV radiation into hydrated colonies compared to desiccated colonies. The data predict that deserts where maximum thermal stress or irradiation occurs in conjunction with the presence of liquid water may be less habitable to some organisms than more extreme arid deserts where organisms can dehydrate prior to being exposed to these extremes, thus minimizing thermal and radiation damage. Life in extreme deserts is poised between the deleterious effects of the presence and the lack of liquid water.

  10. Direct numerical simulation of turbulent channel flow over a liquid-infused micro-grooved surface

    Science.gov (United States)

    Chang, Jaehee; Jung, Taeyong; Choi, Haecheon; Kim, John

    2016-11-01

    Recently a superhydrophobic surface has drawn much attention as a passive device to achieve high drag reduction. Despite the high performance promised at ideal conditions, maintaining the interface in real flow conditions is an intractable problem. A non-wetting surface, known as the slippery liquid-infused porous surface (SLIPS) or the lubricant-impregnated surface (LIS), has shown a potential for drag reduction, as the working fluid slips at the interface but cannot penetrate into the lubricant layer. In the present study, we perform direct numerical simulation of turbulent channel flow over a liquid-infused micro-grooved surface to investigate the effects of this surface on the interfacial slip and drag reduction. The flow rate of water is maintained constant corresponding to Reτ 180 in a fully developed turbulent channel flow, and the lubricant layer is shear-driven by the turbulent water flow. The lubricant layer is also simulated with the assumption that the interface is flat (i.e. the surface tension effect is neglected). The solid substrate in which the lubricant is infused is modelled as straight ridges using an immersed boundary method. DNS results show that drag reduction by the liquid-infused surface is highly dependent on the viscosity of the lubricant.

  11. Numerical simulation of particle settling and cohesion in liquid

    Energy Technology Data Exchange (ETDEWEB)

    Johno, Y; Nakashima, K; Shigematsu, T; Ono, B [SASEBO National College of Technology, 1-1 Okishin, Sasebo, Nagasaki, 857-1193 (Japan); Satomi, M, E-mail: yjohno@post.cc.sasebo.ac.j [Sony Semiconductor Kyushu Corporation, Kikuchigun, Kumamoto (Japan)

    2009-02-01

    In this study, the motions of particles and particle clusters in liquid were numerically simulated. The particles of two sizes (Dp=40mum and 20mum) settle while repeating cohesion and dispersion, and finally the sediment of particles are formed at the bottom of a hexahedron container which is filled up with pure water. The flow field was solved with the Navier-Stokes equations and the particle motions were solved with the Lagrangian-type motion equations, where the interaction between fluid and particles due to drag forces were taken into account. The collision among particles was calculated using Distinct Element Method (DEM), and the effects of cohesive forces by van der Waals force acting on particle contact points were taken into account. Numerical simulations were performed under conditions in still flow and in shear flow. It was found that the simulation results enable us to know the state of the particle settling and the particle condensation.

  12. Simulation of liquid crystals. Disclinations and surface modification

    International Nuclear Information System (INIS)

    Downton, M.

    2001-01-01

    In this thesis we investigate the behaviour of molecular models liquid crystals in several different situations. Basic introductory material on liquid crystals and computer simulations is discussed in the first two chapters, we then discuss the research. The third chapter investigates the interaction between a liquid crystal and a modified surface. A confined system of hard spherocylinders in a slab geometry is examined. The surface consists of planar hard walls with elongated molecules grafted perpendicularly onto them. The concentration of grafted molecules is varied to give different surfaces. Several different behaviours are found including planar, homeotropic and tilted anchorings of the liquid crystal. Molecular dynamics simulations of a nematic liquid crystal in slab geometry with twisted boundary conditions are performed. By arranging the initial configuration suitably it is possible to create a simulation cell with two regions of opposite twist separated by a strength half disclination line. The properties of the line are examined both with and without an applied external field. Finally, we again examine the system of grafted molecules on a flat substrate using an atomistic model of both the liquid crystal and the surface molecules. Again the effect of varying the density of grafted molecules is found to change the anchoring characteristics of the surface; both homeotropic and planar anchorings are observed. (author)

  13. Effect of simple solutes on the long range dipolar correlations in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Baul, Upayan, E-mail: upayanb@imsc.res.in; Anishetty, Ramesh, E-mail: ramesha@imsc.res.in; Vemparala, Satyavani, E-mail: vani@imsc.res.in [The Institute of Mathematical Sciences, C.I.T. Campus, Taramani, Chennai 600113 (India); Kanth, J. Maruthi Pradeep, E-mail: jmpkanth@gmail.com [Vectra LLC, Mount Road, Chennai 600006 (India)

    2016-03-14

    Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions. Recent numerical and experimental results have suggested that such a description of order or structure in liquid water is incomplete and there exist considerably longer ranged orientational correlations in water that can be studied through dipolar correlations. In this study, using large scale classical, atomistic molecular dynamics simulations using TIP4P-Ew and TIP3P models of water, we show that salts such as sodium chloride (NaCl), potassium chloride (KCl), caesium chloride (CsCl), and magnesium chloride (MgCl{sub 2}) have a long range effect on the dipolar correlations, which cannot be explained by the notion of structure making and breaking by dissolved ions. Observed effects are explained through orientational stratification of water molecules around ions and their long range coupling to the global hydrogen bond network by virtue of the sum rule for water. The observations for single hydrophilic solutes are contrasted with the same for a single methane (CH{sub 4}) molecule. We observe that even a single small hydrophobe can result in enhancement of long range orientational correlations in liquid water, contrary to the case of dissolved ions, which have been observed to have a reducing effect. The observations from this study are discussed in the context of hydrophobic effect.

  14. Review of the methods to form hydrogen peroxide in electrical discharge plasma with liquid water

    Science.gov (United States)

    Locke, Bruce R.; Shih, Kai-Yuan

    2011-06-01

    This paper presents a review of the literature dealing with the formation of hydrogen peroxide from plasma processes. Energy yields for hydrogen peroxide generation by plasma from water span approximately three orders of magnitude from 4 × 10-2 to 80 g kWh-1. A wide range of plasma processes from rf to pulsed, ac, and dc discharges directly in the liquid phase have similar energy yields and may thus be limited by radical quenching processes at the plasma-liquid interface. Reactor modification using discharges in bubbles and discharges over the liquid phase can provide modest improvements in energy yield over direct discharge in the liquid, but the interpretation is complicated by additional chemical reactions of gas phase components such as ozone and nitrogen oxides. The highest efficiency plasma process utilizes liquid water droplets that may enhance efficiency by sequestering hydrogen peroxide in the liquid and by suppressing decomposition reactions by radicals from the gas and at the interface. Kinetic simulations of water vapor reported in the literature suggest that plasma generation of hydrogen peroxide should approach 45% of the thermodynamics limit, and this fact coupled with experimental studies demonstrating improvements with the presence of the condensed liquid phase suggest that further improvements in energy yield may be possible. Plasma generation of hydrogen peroxide directly from water compares favorably with a number of other methods including electron beam, ultrasound, electrochemical and photochemical methods, and other chemical processes.

  15. Review of the methods to form hydrogen peroxide in electrical discharge plasma with liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Locke, Bruce R; Shih, Kai-Yuan [Department of Chemical and Biomedical Engineering, Florida State University, Tallahassee, FL 32310 (United States)

    2011-06-15

    This paper presents a review of the literature dealing with the formation of hydrogen peroxide from plasma processes. Energy yields for hydrogen peroxide generation by plasma from water span approximately three orders of magnitude from 4 x 10{sup -2} to 80 g kWh{sup -1}. A wide range of plasma processes from rf to pulsed, ac, and dc discharges directly in the liquid phase have similar energy yields and may thus be limited by radical quenching processes at the plasma-liquid interface. Reactor modification using discharges in bubbles and discharges over the liquid phase can provide modest improvements in energy yield over direct discharge in the liquid, but the interpretation is complicated by additional chemical reactions of gas phase components such as ozone and nitrogen oxides. The highest efficiency plasma process utilizes liquid water droplets that may enhance efficiency by sequestering hydrogen peroxide in the liquid and by suppressing decomposition reactions by radicals from the gas and at the interface. Kinetic simulations of water vapor reported in the literature suggest that plasma generation of hydrogen peroxide should approach 45% of the thermodynamics limit, and this fact coupled with experimental studies demonstrating improvements with the presence of the condensed liquid phase suggest that further improvements in energy yield may be possible. Plasma generation of hydrogen peroxide directly from water compares favorably with a number of other methods including electron beam, ultrasound, electrochemical and photochemical methods, and other chemical processes.

  16. Numerical Simulation of Liquids Draining From a Tank Using OpenFOAM

    Science.gov (United States)

    Sakri, Fadhilah Mohd; Sukri Mat Ali, Mohamed; Zaki Shaikh Salim, Sheikh Ahmad; Muhamad, Sallehuddin

    2017-08-01

    Accurate simulation of liquids draining is a challenging task. It involves two phases flow, i.e. liquid and air. In this study draining a liquid from a cylindrical tank is numerically simulated using OpenFOAM. OpenFOAM is an open source CFD package and it becomes increasingly popular among the academician and also industries. Comparisons with theoretical and results from previous published data confirmed that OpenFOAM is able to simulate the liquids draining very well. This is done using the gas-liquid interface solver available in the standard library of OpenFOAM. Additionally, this study was also able to explain the physics flow of the draining tank.

  17. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

    Energy Technology Data Exchange (ETDEWEB)

    Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

    2016-11-21

    The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

  18. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

    Energy Technology Data Exchange (ETDEWEB)

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

    2004-10-20

    Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

  19. Liquid Water Restricts Habitability in Extreme Deserts.

    Science.gov (United States)

    Cockell, Charles S; Brown, Sarah; Landenmark, Hanna; Samuels, Toby; Siddall, Rebecca; Wadsworth, Jennifer

    2017-04-01

    Liquid water is a requirement for biochemistry, yet under some circumstances it is deleterious to life. Here, we show that liquid water reduces the upper temperature survival limit for two extremophilic photosynthetic microorganisms (Gloeocapsa and Chroococcidiopsis spp.) by greater than 40°C under hydrated conditions compared to desiccated conditions. Under hydrated conditions, thermal stress causes protein inactivation as shown by the fluorescein diacetate assay. The presence of water was also found to enhance the deleterious effects of freeze-thaw in Chroococcidiopsis sp. In the presence of water, short-wavelength UV radiation more effectively kills Gloeocapsa sp. colonies, which we hypothesize is caused by factors including the greater penetration of UV radiation into hydrated colonies compared to desiccated colonies. The data predict that deserts where maximum thermal stress or irradiation occurs in conjunction with the presence of liquid water may be less habitable to some organisms than more extreme arid deserts where organisms can dehydrate prior to being exposed to these extremes, thus minimizing thermal and radiation damage. Life in extreme deserts is poised between the deleterious effects of the presence and the lack of liquid water. Key Words: Deserts-Extremophiles-Stress-High temperatures-UV radiation-Desiccation. Astrobiology 17, 309-318.

  20. Electrokinetic Power Generation from Liquid Water Microjets

    Energy Technology Data Exchange (ETDEWEB)

    Duffin, Andrew M.; Saykally, Richard J.

    2008-02-15

    Although electrokinetic effects are not new, only recently have they been investigated for possible use in energy conversion devices. We have recently reported the electrokinetic generation of molecular hydrogen from rapidly flowing liquid water microjets [Duffin et al. JPCC 2007, 111, 12031]. Here, we describe the use of liquid water microjets for direct conversion of electrokinetic energy to electrical power. Previous studies of electrokinetic power production have reported low efficiencies ({approx}3%), limited by back conduction of ions at the surface and in the bulk liquid. Liquid microjets eliminate energy dissipation due to back conduction and, measuring only at the jet target, yield conversion efficiencies exceeding 10%.

  1. Numerical simulation of liquid droplet breakup in supersonic flows

    Science.gov (United States)

    Liu, Nan; Wang, Zhenguo; Sun, Mingbo; Wang, Hongbo; Wang, Bing

    2018-04-01

    A five-equation model based on finite-difference frame was utilized to simulate liquid droplet breakup in supersonic flows. To enhance the interface-capturing quality, an anti-diffusion method was introduced as a correction of volume-fraction after each step of calculation to sharpen the interface. The robustness was guaranteed by the hybrid variable reconstruction in which the second-order and high-order method were respectively employed in discontinuous and continuous flow fields. According to the recent classification of droplet breakup regimes, the simulations lay in the shear induced entrainment regime. Comparing to the momentum of the high-speed air flows, surface tension and viscid force were negligible in both two-dimensional and three-dimensional simulations. The inflow conditions were set as Mach 1.2, 1.5 and 1.8 to reach different dynamic pressure with the liquid to gas density ratio being 1000 initially. According to the results of simulations, the breakup process was divided into three stages which were analyzed in details with the consideration of interactions between gas and liquid. The shear between the high-speed gas flow and the liquid droplet was found to be the sources of surface instabilities on windward, while the instabilities on the leeward side were originated by vortices. Movement of the liquid mass center was studied, and the unsteady acceleration was observed. In addition, the characteristic breakup time was around 1.0 based on the criterion of either droplet thickness or liquid volume fraction.

  2. Molecular dynamics simulations of disjoining pressure effects in ultra-thin water films on a metal surface

    Science.gov (United States)

    Hu, Han; Sun, Ying

    2013-11-01

    Disjoining pressure, the excess pressure in an ultra-thin liquid film as a result of van der Waals interactions, is important in lubrication, wetting, flow boiling, and thin film evaporation. The classic theory of disjoining pressure is developed for simple monoatomic liquids. However, real world applications often utilize water, a polar liquid, for which fundamental understanding of disjoining pressure is lacking. In the present study, molecular dynamics (MD) simulations are used to gain insights into the effect of disjoining pressure in a water thin film. Our MD models were firstly validated against Derjaguin's experiments on gold-gold interactions across a water film and then verified against disjoining pressure in an argon thin film using the Lennard-Jones potential. Next, a water thin film adsorbed on a gold surface was simulated to examine the change of vapor pressure with film thickness. The results agree well with the classic theory of disjoining pressure, which implies that the polar nature of water molecules does not play an important role. Finally, the effects of disjoining pressure on thin film evaporation in nanoporous membrane and on bubble nucleation are discussed.

  3. 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

    dynamics of the water molecules in the solution is observed in the single-particle relaxational dynamics in the μeV (nanosecond) time scale, but not in the collective dynamics on the meV (picosecond) time scale. Mallamace et al discuss the dynamic crossover phenomenon in both bulk water and protein hydration water. They collect previous and new experimental data from different experimental techniques and molecular dynamic simulations, and are able to develop a unified picture for the different dynamical findings. Gallo et al present a MD study of confined water in MCM-41S-15 in order to test the applicability of Mode Coupling Theory (MCT) to the dynamics of the hydration water confined in the cylindrical pores of nominal diameter 15 Å. They find that the self dynamics of the hydration water is well described by MCT down to the crossover temperature TC. However, below TC the predictions of idealized MCT no longer apply, since hopping processes intervene and water turns into a strong liquid. Soper raises some questions as to the validity of the analysis method employed to determine the density of water confined in porous silica material MCM-41-S15 from recent neutron scattering experiments. Professors Stanley, Franzese and his collaborators describe an efficient Monte Carlo simulation of a coarse-grained model of water to study the phase diagram of a water monolayer confined in a fixed disordered matrix of hydrophobic nanoparticles between two hydrophobic plates. They find a drastic change of phase behavior of the confined water, such as shortening of the liquid-liquid phase transition line, upon increasing the concentration of the hydrophobic nano-particles. Sciortino and collaborators compute the equilibrium phase diagram of two simple models for patchy particles with three and five patches in a very broad range of pressure and temperature. The three-patch model produces a stable gas-liquid critical point. Yun Liu et al investigate, via small angle neutron scattering and

  4. Simulations of water nano-confined between corrugated planes

    Science.gov (United States)

    Zubeltzu, Jon; Artacho, Emilio

    2017-11-01

    Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study.

  5. Water: The Strangest Liquid

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, Anders

    2009-02-24

    Water, H2O, is familiar to everyone - it shapes our bodies and our planet. But despite its abundance, water has remained a mystery, exhibiting many strange properties that are still not understood. Why does the liquid have an unusually large capacity to store heat? And why is it denser than ice? Now, using the intense X-ray beams from particle accelerators, investigations into water are leading to fundamental discoveries about the structure and arrangement of water molecules. This lecture will elucidate the many mysteries of water and discuss current studies that are revolutionizing the way we see and understand one of the most fundamental substances of life.

  6. Liquid Water from First Principles: Validation of Different Sampling Approaches

    Energy Technology Data Exchange (ETDEWEB)

    Mundy, C J; Kuo, W; Siepmann, J; McGrath, M J; Vondevondele, J; Sprik, M; Hutter, J; Parrinello, M; Mohamed, F; Krack, M; Chen, B; Klein, M

    2004-05-20

    A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is found that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small fictitious mass in the microcanonical ensemble or by Nos{acute e}-Hoover thermostats in the canonical ensemble. Using the Becke-Lee-Yang-Parr exchange and correlation energy functionals and norm-conserving Troullier-Martins or Goedecker-Teter-Hutter pseudopotentials, simulations at a fixed density of 1.0 g/cm{sup 3} and a temperature close to 315 K yield a height of the first peak in the oxygen-oxygen radial distribution function of about 3.0, a classical constant-volume heat capacity of about 70 J K{sup -1} mol{sup -1}, and a self-diffusion constant of about 0.1 Angstroms{sup 2}/ps.

  7. Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

    Science.gov (United States)

    Bauer, Brad A; Patel, Sandeep

    2009-08-28

    We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase

  8. Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

    Science.gov (United States)

    Nebgen, Benjamin T; Magurudeniya, Harsha D; Kwock, Kevin W C; Ringstrand, Bryan S; Ahmed, Towfiq; Seifert, Sönke; Zhu, Jian-Xin; Tretiak, Sergei; Firestone, Millicent A

    2017-12-14

    Molecular dynamics simulations (up to the nanoscale) were performed on the 3-methyl-1-pentylimidazolium ionic liquid cation paired with three anions; chloride, nitrate, and thiocyanate as aqueous mixtures, using the effective fragment potential (EFP) method, a computationally inexpensive way of modeling intermolecular interactions. The simulations provided insight (preferred geometries, radial distribution functions and theoretical proton NMR resonances) into the interactions within the ionic domain and are validated against 1 H NMR spectroscopy and small- and wide-angle X-ray scattering experiments on 1-decyl-3-methylimidazolium. Ionic liquids containing thiocyanate typically resist gelation and form poorly ordered lamellar structures upon mixing with water. Conversely, chloride, a strongly coordinating anion, normally forms strong physical gels and produces well-ordered nanostructures adopting a variety of structural motifs over a very wide range of water compositions. Nitrate is intermediate in character, whereby upon dispersal in water it displays a range of viscosities and self-assembles into nanostructures with considerable variability in the fidelity of ordering and symmetry, as a function of water content in the binary mixtures. The observed changes in the macro and nanoscale characteristics were directly correlated to ionic domain structures and intermolecular interactions as theoretically predicted by the analysis of MD trajectories and calculated RDFs. Specifically, both chloride and nitrate are positioned in the plane of the cation. Anion to cation proximity is dependent on water content. Thiocyanate is more susceptible to water insertion into the second solvent shell. Experimental 1 H NMR chemical shifts monitor the site-specific competition dependence with water content in the binary mixtures. Thiocyanate preferentially sits above and below the aromatic ring plane, a state disallowing interaction with the protons on the imidazolium ring.

  9. Shallow Water Tuned Liquid Dampers

    DEFF Research Database (Denmark)

    Krabbenhøft, Jørgen

    that for realistic roughness parameters the bottom friction has very limited effect on the liquid sloshing behavior and can be neglected. Herby the postulate is verified. Based on the mathematical model three dimensionless parameters are derived showing that the response of the damper depends solely on ratio......The use of sloshing liquid as a passive means of suppressing the rolling motion of ships was proposed already in the late 19th century. Some hundred years later the use of liquid sloshing devices, often termed Tuned Liquid Dampers (TLD), began to find use in the civil engineering community....... The TLDs studied in this thesis essentially consist of a rectangular container partially filled with liquid in the form of plain tap water. The frequency of the liquid sloshing motion, which is adjusted by varying the length of the tank and the depth of the wa- ter, is tuned to the structural frequency...

  10. Stability limit of liquid water in metastable equilibrium with subsaturated vapors.

    Science.gov (United States)

    Wheeler, Tobias D; Stroock, Abraham D

    2009-07-07

    A pure liquid can reach metastable equilibrium with its subsaturated vapor across an appropriate membrane. This situation is analogous to osmotic equilibrium: the reduced chemical potential of the dilute phase (the subsaturated vapor) is compensated by a difference in pressure between the phases. To equilibrate with subsaturated vapor, the liquid phase assumes a pressure that is lower than its standard vapor pressure, such that the liquid phase is metastable with respect to the vapor phase. For sufficiently subsaturated vapors, the liquid phase can even assume negative pressures. The appropriate membrane for this metastable equilibrium must provide the necessary mechanical support to sustain the difference in pressure between the two phases, limit nonhomogeneous mechanisms of cavitation, and resist the entry of the dilutant (gases) into the pure phase (liquid). In this article, we present a study of the limit of stability of liquid water--the degree of subsaturation at which the liquid cavitates--in this metastable state within microscale voids embedded in hydrogel membranes. We refer to these structures as vapor-coupled voids (VCVs). In these VCVs, we observed that liquid water cavitated when placed in equilibrium with vapors of activity aw,vapairhumiditynucleation theory or molecular simulations (Pcav=-140 to -180 MPa). To determine the cause of the disparity between the observed and predicted stability limit, we examine experimentally the likelihood of several nonhomogeneous mechanisms of nucleation: (i) heterogeneous nucleation caused by hydrophobic patches on void walls, (ii) nucleation caused by the presence of dissolved solute, (iii) nucleation caused by the presence of pre-existing vapor nuclei, and (iv) invasion of air through the hydrogel membrane into the voids. We conclude that, of these possibilities, (i) and (ii) cannot be discounted, whereas (iii) and (iv) are unlikely to play a role in determining the stability limit.

  11. Development of Nanostructured Water Treatment Membranes Based on Thermotropic Liquid Crystals: Molecular Design of Sub-Nanoporous Materials.

    Science.gov (United States)

    Sakamoto, Takeshi; Ogawa, Takafumi; Nada, Hiroki; Nakatsuji, Koji; Mitani, Masato; Soberats, Bartolome; Kawata, Ken; Yoshio, Masafumi; Tomioka, Hiroki; Sasaki, Takao; Kimura, Masahiro; Henmi, Masahiro; Kato, Takashi

    2018-01-01

    Supply of safe fresh water is currently one of the most important global issues. Membranes technologies are essential to treat water efficiently with low costs and energy consumption. Here, the development of self-organized nanostructured water treatment membranes based on ionic liquid crystals composed of ammonium, imidazolium, and pyridinium moieties is reported. Membranes with preserved 1D or 3D self-organized sub-nanopores are obtained by photopolymerization of ionic columnar or bicontinuous cubic liquid crystals. These membranes show salt rejection ability, ion selectivity, and excellent water permeability. The relationships between the structures and the transport properties of water molecules and ionic solutes in the sub-nanopores in the membranes are examined by molecular dynamics simulations. The results suggest that the volume of vacant space in the nanochannel greatly affects the water and ion permeability.

  12. Ionic liquids as entrainers for water + ethanol, water + 2-propanol, and water + THF systems: A quantum chemical approach

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Vijay Kumar [Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781 039, Assam (India); Banerjee, Tamal, E-mail: tamalb@iitg.ernet.i [Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781 039, Assam (India)

    2010-07-15

    Ionic liquids (ILs) are used as entrainers in azeotropic systems such as water + ethanol, water + 2-propanol, and water + tetrahydrofuran (THF). Ionic liquids consisting of a cation and an anion has limitless combinations, thereby making experimentation expensive and time taking. For the prediction of the liquid phase nonidealities resulting from molecular interactions, 'COnductor-like Screening MOdel for Real Solvents' (COSMO-RS) approach is used in this work for the screening of potential ionic liquids. Initially benchmarking has been done on 12 reported isobaric IL based ternary systems with an absolute average deviation of 4.63% in vapor phase mole fraction and 1.07% in temperature. After successful benchmarking, ternary vapor + liquid equilibria for the azeotropic mixture of (a) ethanol + water, (b) 2-propanol + water, and (c) THF + water with combinations involving 10 cations (imidazolium, pyridinium, quinolium) and 24 anions were predicted. The VLE prediction, which gave the relative volatility, showed that the imidazolium based ionic liquid were the best entrainer for the separation of the three systems at their azeotropic point. ILs with [MMIM] cation in combination with acetate [OAc], chloride [Cl], and bromide [Br] anion gave the highest relative volatility.

  13. Multi-Scale Simulation of High Energy Density Ionic Liquids

    National Research Council Canada - National Science Library

    Voth, Gregory A

    2007-01-01

    The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g...

  14. Pump-stopping water hammer simulation based on RELAP5

    International Nuclear Information System (INIS)

    Yi, W S; Jiang, J; Li, D D; Lan, G; Zhao, Z

    2013-01-01

    RELAP5 was originally designed to analyze complex thermal-hydraulic interactions that occur during either postulated large or small loss-of-coolant accidents in PWRs. However, as development continued, the code was expanded to include many of the transient scenarios that might occur in thermal-hydraulic systems. The fast deceleration of the liquid results in high pressure surges, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increase. This phenomenon is called water hammer. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the system when the pressure surges become considerably high. If this happens and when the pressure exceeds the critical pressure that the pipe or the fittings along the pipeline can burden, it will result in the failure of the whole pipeline integrity. The purpose of this article is to introduce the RELAP5 to the simulation and analysis of water hammer situations. Based on the knowledge of the RELAP5 code manuals and some relative documents, the authors utilize RELAP5 to set up an example of water-supply system via an impeller pump to simulate the phenomena of the pump-stopping water hammer. By the simulation of the sample case and the subsequent analysis of the results that the code has provided, we can have a better understand of the knowledge of water hammer as well as the quality of the RELAP5 code when it's used in the water-hammer fields. In the meantime, By comparing the results of the RELAP5 based model with that of other fluid-transient analysis software say, PIPENET. The authors make some conclusions about the peculiarity of RELAP5 when transplanted into water-hammer research and offer several modelling tips when use the code to simulate a water-hammer related case

  15. Pump-stopping water hammer simulation based on RELAP5

    Science.gov (United States)

    Yi, W. S.; Jiang, J.; Li, D. D.; Lan, G.; Zhao, Z.

    2013-12-01

    RELAP5 was originally designed to analyze complex thermal-hydraulic interactions that occur during either postulated large or small loss-of-coolant accidents in PWRs. However, as development continued, the code was expanded to include many of the transient scenarios that might occur in thermal-hydraulic systems. The fast deceleration of the liquid results in high pressure surges, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increase. This phenomenon is called water hammer. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the system when the pressure surges become considerably high. If this happens and when the pressure exceeds the critical pressure that the pipe or the fittings along the pipeline can burden, it will result in the failure of the whole pipeline integrity. The purpose of this article is to introduce the RELAP5 to the simulation and analysis of water hammer situations. Based on the knowledge of the RELAP5 code manuals and some relative documents, the authors utilize RELAP5 to set up an example of water-supply system via an impeller pump to simulate the phenomena of the pump-stopping water hammer. By the simulation of the sample case and the subsequent analysis of the results that the code has provided, we can have a better understand of the knowledge of water hammer as well as the quality of the RELAP5 code when it's used in the water-hammer fields. In the meantime, By comparing the results of the RELAP5 based model with that of other fluid-transient analysis software say, PIPENET. The authors make some conclusions about the peculiarity of RELAP5 when transplanted into water-hammer research and offer several modelling tips when use the code to simulate a water-hammer related case.

  16. Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces.

    Science.gov (United States)

    Gerber, R Benny; Varner, Mychel E; Hammerich, Audrey D; Riikonen, Sampsa; Murdachaew, Garold; Shemesh, Dorit; Finlayson-Pitts, Barbara J

    2015-02-17

    CONSPECTUS: Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods. Presented examples are as follows: (i) Reaction of the (NO(+))(NO3(-)) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is triggered by thermal structural fluctuations, and ultrafast changes in atomic partial charges play a key role. This is an example where a reaction in a small cluster can provide a model for a corresponding bulk process. The results support the proposed mechanism for production of HONO by hydrolysis of NO2 (N2O4). (ii) The reactions of gaseous HCl with N2O4 and N2O5 on liquid water surfaces. Ionization of HCl at the water/air interface is followed by nucleophilic attack of Cl(-) on N2O4 or N2O5. Both reactions proceed by an SN2 mechanism. The products are ClNO and ClNO2, precursors of atmospheric atomic chlorine. Because this mechanism cannot result from a cluster too small for HCl ionization, an extended water film model was simulated. The results explain ClNO formation experiments. Predicted ClNO2 formation is less efficient. (iii) Ionization of acids at ice surfaces. No ionization is found on ideal crystalline surfaces, but the process is efficient on

  17. A Four-Site Molecular Model for Simulations of Liquid Methanol and Water-Methanol Mixtures: MeOH-4P.

    Science.gov (United States)

    Martínez-Jiménez, Manuel; Saint-Martin, Humberto

    2018-04-17

    In this work, we present a new four-site potential for methanol, MeOH-4P, fitted to reproduce the dielectric constant ε, the surface tension γ s , and the liquid density ρ of the pure liquid at T = 298.15 K and p = 1 bar. The partial charges on each site were taken from the OPLS/2016 model with the only difference of putting the negative charge on the fourth site ( M) instead of on the O atom, as done in four-site water models. The original Lennard-Jones (LJ) parameters of OPLS/2016 for the methyl moiety (Me) were modified for the fitting of ρ and γ s , whereas the parameters of the TIP4P-FB water model were used for the O atom without change. Taking into account the energetic cost of the enhanced dipole relative to the isolated molecule, the results from simulations with this model showed good agreement with experiments for ρ, α p , κ T , C p , and Δ H v- l . Also, the temperature dependence of γ s and ε is satisfactory in the interval between 260 and 360 K, and the critical point description is similar to that of OPLS/2016. It is shown that orientational correlations, described by the Kirkwood factor G k , play a prominent role in the appropriate description of dielectric constants in existing models; unfortunately, the enhancement of the dipole moment produced a low diffusion coefficient D MeOH ; thus, a compromise was required between a good reproduction of ε and an acceptable D MeOH . The use of a fourth site resulted in a significant improvement for water-methanol mixtures described with TIP4P-FB and MeOH-4P, respectively, but required the modification of the LJ geometric combination rule to allow a good description of the methanol molar-fraction dependence of ρ, ε, and methanol (water) diffusion coefficients D MeOH ( D H 2 O ) and excess volume of mixing Δ V mix in the entire range of composition. The resulting free energy of hydration Δ G hyd shows excellent agreement with experiments in the interval between 280 and 360 K.

  18. Dislocation-like Structures in a Simulated Liquid

    DEFF Research Database (Denmark)

    Cotterill, Rodney M J

    1979-01-01

    The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times. If the ch......The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times....... If the chains are interpreted as dislocation cores, the observed dislocation density is 1.0×1014 cm-2, but the actual density is probably higher....

  19. Numerical Simulation of Water/Al2O3 Nanofluid Turbulent Convection

    Directory of Open Access Journals (Sweden)

    Vincenzo Bianco

    2010-01-01

    Full Text Available Turbulent forced convection flow of a water-Al2O3 nanofluid in a circular tube subjected to a constant and uniform temperature at the wall is numerically analyzed. The two-phase mixture model is employed to simulate the nanofluid convection, taking into account appropriate thermophysical properties. Particles are assumed spherical with a diameter equal to 38 nm. It is found that convective heat transfer coefficient for nanofluids is greater than that of the base liquid. Heat transfer enhancement is increasing with the particle volume concentration and Reynolds number. Comparisons with correlations present in the literature are accomplished and a very good agreement is found with Pak and Cho (1998. As for the friction factor, it shows a good agreement with the classical correlation used for normal fluid, such as Blasius formula.

  20. Nanosecond Discharge in Bubbled Liquid n-Heptane: Effects of Gas Composition and Water Addition

    KAUST Repository

    Hamdan, Ahmad

    2016-08-30

    Recently, an aqueous discharge reactor was developed to facilitate reformation of liquid fuels by in-liquid plasma. To gain a microscopic understanding of the physical elements behind this aqueous reactor, we investigate nanosecond discharges in liquid n-heptane with single and double gaseous bubbles in the gap between electrodes. We introduce discharge probability (DP) to characterize the stochastic nature of the discharges, and we investigate the dependence of DP on the gap distance, applied voltage, gaseous bubble composition, and the water content in n-heptane/distilled-water emulsified mixtures. Propagation of a streamer through the bubbles indicates no discharges in the liquids. DP is controlled by the properties of the gaseous bubble rather than by the composition of the liquid mixture in the gap with a single bubble; meanwhile, DP is determined by the dielectric permittivity of the liquid mixture in the gap with double bubbles, results that are supported by static electric field simulations. We found that a physical mechanism of increasing DP is caused by an interaction between bubbles and an importance of the dielectric permittivity of a liquid mixture on the local enhancement of field intensity. We also discuss detailed physical characteristics, such as plasma lifetime and electron density within the discharge channel, by estimating from measured emissions with a gated-intensified charge-coupled device and by using spectroscopic images, respectively. © 1973-2012 IEEE.

  1. Ionic liquid foam floatation coupled with ionic liquid dispersive liquid-liquid microextraction for the separation and determination of estrogens in water samples by high-performance liquid chromatography with fluorescence detection.

    Science.gov (United States)

    Zhang, Rui; Wang, Chuanliu; Yue, Qiaohong; Zhou, Tiecheng; Li, Na; Zhang, Hanqi; Hao, Xiaoke

    2014-11-01

    An ionic liquid foam floatation coupled with ionic liquid dispersive liquid-liquid microextraction method was proposed for the extraction and concentration of 17-α-estradiol, 17-β-estradiol-benzoate, and quinestrol in environmental water samples by high-performance liquid chromatography with fluorescence detection. 1-Hexyl-3-methylimidazolium tetrafluoroborate was applied as foaming agent in the foam flotation process and dispersive solvent in microextraction. The introduction of the ion-pairing and salting-out agent NH4 PF6 was beneficial to the improvement of recoveries for the hydrophobic ionic liquid phase and analytes. Parameters of the proposed method including concentration of 1-hexyl-3-methylimidazolium tetrafluoroborate, flow rate of carrier gas, floatation time, types and concentration of ionic liquids, salt concentration in samples, extraction time, and centrifugation time were evaluated. The recoveries were between 98 and 105% with relative standard deviations lower than 7% for lake water and well water samples. The isolation of the target compounds from the water was found to be efficient, and the enrichment factors ranged from 4445 to 4632. This developing method is free of volatile organic solvents compared with regular extraction. Based on the unique properties of ionic liquids, the application of foam floatation, and dispersive liquid-liquid microextraction was widened. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration

    Science.gov (United States)

    Ashbaugh, Henry S.; Liu, Lixin; Surampudi, Lalitanand N.

    2011-08-01

    Previous studies of simple gas hydration have demonstrated that the accuracy of molecular simulations at capturing the thermodynamic signatures of hydrophobic hydration is linked both to the fidelity of the water model at replicating the experimental liquid density at ambient pressure and an accounting of polarization interactions between the solute and water. We extend those studies to examine alkane hydration using the transferable potentials for phase equilibria united-atom model for linear and branched alkanes, developed to reproduce alkane phase behavior, and the TIP4P/2005 model for water, which provides one of the best descriptions of liquid water for the available fixed-point charge models. Alkane site/water oxygen Lennard-Jones cross interactions were optimized to reproduce the experimental alkane hydration free energies over a range of temperatures. The optimized model reproduces the hydration free energies of the fitted alkanes with a root mean square difference between simulation and experiment of 0.06 kcal/mol over a wide temperature range, compared to 0.44 kcal/mol for the parent model. The optimized model accurately reproduces the temperature dependence of hydrophobic hydration, as characterized by the hydration enthalpies, entropies, and heat capacities, as well as the pressure response, as characterized by partial molar volumes.

  3. Experimental investigation of liquid-liquid system drop size distribution in Taylor-Couette flow and its application in the CFD simulation

    Science.gov (United States)

    Farzad, Reza; Puttinger, Stefan; Pirker, Stefan; Schneiderbauer, Simon

    Liquid-liquid systems are widely used in the several industries such as food, pharmaceutical, cosmetic, chemical and petroleum. Drop size distribution (DSD) plays a key role as it strongly affects the overall mass and heat transfer in the liquid-liquid systems. To understand the underlying mechanisms single drop breakup experiments have been done by several researchers in the Taylor-Couette flow; however, most of those studies concentrate on the laminar flow regime and therefore, there is no sufficient amount of data in the case of in turbulent flows. The well-defined pattern of the Taylor-Couette flow enables the possibility to investigate DSD as a function of the local fluid dynamic properties, such as shear rate, which is in contrast to more complex devices such as stirred tank reactors. This paper deals with the experimental investigation of liquid-liquid DSD in Taylor-Couette flow. From high speed camera images we found a simple correlation for the Sauter mean diameter as a function of the local shear employing image processing. It is shown that this correlation holds for different oil-in-water emulsions. Finally, this empirical correlation for the DSD is used as an input data for a CFD simulation to compute the local breakup of individual droplets in a stirred tank reactor.

  4. Large scale simulation of liquid water transport in a gas diffusion layer of polymer electrolyte membrane fuel cells using the lattice Boltzmann method

    Science.gov (United States)

    Sakaida, Satoshi; Tabe, Yutaka; Chikahisa, Takemi

    2017-09-01

    A method for the large-scale simulation with the lattice Boltzmann method (LBM) is proposed for liquid water movement in a gas diffusion layer (GDL) of polymer electrolyte membrane fuel cells. The LBM is able to analyze two-phase flows in complex structures, however the simulation domain is limited due to heavy computational loads. This study investigates a variety means to reduce computational loads and increase the simulation areas. One is applying an LBM treating two-phases as having the same density, together with keeping numerical stability with large time steps. The applicability of this approach is confirmed by comparing the results with rigorous simulations using actual density. The second is establishing the maximum limit of the Capillary number that maintains flow patterns similar to the precise simulation; this is attempted as the computational load is inversely proportional to the Capillary number. The results show that the Capillary number can be increased to 3.0 × 10-3, where the actual operation corresponds to Ca = 10-5∼10-8. The limit is also investigated experimentally using an enlarged scale model satisfying similarity conditions for the flow. Finally, a demonstration is made of the effects of pore uniformity in GDL as an example of a large-scale simulation covering a channel.

  5. High Fidelity Simulation of Transcritical Liquid Jet in Crossflow

    Science.gov (United States)

    Li, Xiaoyi; Soteriou, Marios

    2017-11-01

    Transcritical injection of liquid fuel occurs in many practical applications such as diesel, rocket and gas turbine engines. In these applications, the liquid fuel, with a supercritical pressure and a subcritical temperature, is introduced into an environment where both the pressure and temperature exceeds the critical point of the fuel. The convoluted physics of the transition from subcritical to supercritical conditions poses great challenges for both experimental and numerical investigations. In this work, numerical simulation of a binary system of a subcritical liquid injecting into a supercritical gaseous crossflow is performed. The spatially varying fluid thermodynamic and transport properties are evaluated using established cubic equation of state and extended corresponding state principles with established mixing rules. To efficiently account for the large spatial gradients in property variations, an adaptive mesh refinement technique is employed. The transcritical simulation results are compared with the predictions from the traditional subcritical jet atomization simulations.

  6. Experimental study on direct-contact liquid film cooling simulated dense-array solar cells in high concentrating photovoltaic system

    International Nuclear Information System (INIS)

    Wang, Yiping; Shi, Xusheng; Huang, Qunwu; Cui, Yong; Kang, Xue

    2017-01-01

    Highlights: • Direct-contact liquid film cooling dense-array solar cells was first proposed. • Average temperature was controlled well below 80 °C. • The maximum temperature difference was less than 10 °C. • The heat transfer coefficient reached up to 11.91 kW/(m"2·K) under 589X. - Abstract: This paper presented a new method of cooling dense-array solar cells in high concentrating photovoltaic system by direct-contact liquid film, and water was used as working fluid. An electric heating plate was designed to simulate the dense-array solar cells in high concentrating photovoltaic system. The input power of electric heating plate simulated the concentration ratios. By heat transfer experiments, the effect of water temperatures and flow rates on heat transfer performance was investigated. The results indicated that: the average temperature of simulated solar cells was controlled well below 80 °C under water temperature of 30 °C and flow rate of 300 L/h when concentration ratio ranged between 300X and 600X. The maximum temperature difference among temperature measurement points was less than 10 °C, which showed the temperature distribution was well uniform. The heat transfer coefficient reached up to 11.91 kW/(m"2·K) under concentration ratio of 589X. To improve heat transfer performance and obtain low average temperature of dense-array solar cells, lower water temperature and suitable water flow rate are preferred.

  7. Effect of liquid nitrogen flow rate on solidification of stagnant water in a horizontal tube

    International Nuclear Information System (INIS)

    Ibrahim, S.M.

    1995-01-01

    Five experiments are conducted to study the effect of liquid nitrogen flow rate on the solidification of stagnant water inside a horizontal stainless steel tube of inner diameter 19.6 cm and 12 mm thick. This tube simulates the down-comer of the nuclear reactor ET-R R-1. The apparatus design is mentioned more detail description. The results show that for the first experiment where the liquid nitrogen flow rate is 30 1/hr, the progress of solidification of water has stopped at a diameter of 12 cm. By increasing the flow rate from 30 1/hr to 40,50 and 60 1/hr, the time of freezing the water inside the tube is decreased from 86 to 67 and 60 minutes respectively. By increasing the liquid nitrogen flow rate to 70 1/hr, there is no much effect on the time of frozen. In all experiments, where the solidification is happened, the ice block formed inside the tube is subjected to a pressure of 3 at mg least, and is succeed to withstand this pressure without any leak. 7 figs

  8. Direct current dielectrophoretic manipulation of the ionic liquid droplets in water.

    Science.gov (United States)

    Zhao, Kai; Li, Dongqing

    2018-07-13

    The ionic liquids (ILs) as the environmentally benign solvents show great potentials in microemulsion carrier systems and have been widely used in the biochemical and pharmaceutical fields. In the work, the ionic liquid-in-water microemulsions were fabricated by using two kinds of hydrophobic ionic liquid, 1-Butyl-3-methylimidazolium hexafluorophosphate [Bmim][PF 6 ] and 1-Hexyl-3-methylimidazolium hexafluorophosphate [Hmim][PF 6 ] with Tween 20. The ionic liquid droplets in water experience the dielectrophoretic (DEP) forces induced by applying electrical field via a nano-orifice and a micron orifice on the opposite channel walls of a microchannel. The dielectrophoretic behaviors of the ionic liquid-in-water emulsion droplets were investigated under direct current (DC) electric field. The positive and negative DEP behaviors of the ionic liquid-in-water droplets varying with the electrical conductivity of the suspending medium were investigated and two kinds of the ionic liquid droplets of similar sizes were separated by their different DEP behaviors. In addition, the separation of the ionic liquid-in-water droplets by size was conducted. This paper, for the first time to our knowledge, presents the DC-DEP manipulation of the ionic liquid-in-water emulsion droplets by size and by type. This method provides a platform to manipulate the ionic liquid droplets individually. Copyright © 2018 Elsevier B.V. All rights reserved.

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

    Directory of Open Access Journals (Sweden)

    Huanhuan Zhang

    2018-04-01

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

  10. Simulation and economic analysis of a liquid-based solar system with a direct-contact liquid-liquid heat exchanger, in comparison to a system with a conventional heat exchanger

    Science.gov (United States)

    Brothers, P.; Karaki, S.

    Using a solar computer simulation package called TRNSYS, simulations of the direct contact liquid-liquid heat exchanger (DCLLHE) solar system and a system with conventional shell-and-tube heat exchanger were developed, based in part on performance measurements of the actual systems. The two systems were simulated over a full year on an hour-by-hour basis at five locations; Boston, Massachusetts, Charleston, South Carolina, Dodge City, Kansas, Madison, Wisconsin, and Phoenix, Arizona. Typically the direct-contact system supplies slightly more heat for domestic hot water and space heating in all locations and about 5 percentage points more cooling as compared to the conventional system. Using a common set of economic parameters and the appropriate federal and state income tax credits, as well as property tax legislation for solar systems in the corresponding states, the results of the study indicate for heating-only systems, the DCLLHE system has a slight life-cycle cost disadvantage compared to the conventional system. For combined solar heating and cooling systems, the DCLLHE has a slight life-cycle cost advantage which varies with location and amounts to one to three percent difference from the conventional system.

  11. Physical and Liquid Chemical Simulant Formulations for Transuranic Waste in Hanford Single-Shell Tanks

    International Nuclear Information System (INIS)

    Rassat, Scot D.; Bagaasen, Larry M.; Mahoney, Lenna A.; Russell, Renee L.; Caldwell, Dustin D.; Mendoza, Donaldo P.

    2003-01-01

    through a series of screening and scoping experimental studies, ultimately completing a set of physical simulant validation studies that were conducted in accordance with NQA-1 requirements for quality assurance. Only simple, commercially available feedstock is used in the simulant formulations. Readily available kaolin and bentonite clays mixed with water in specific proportions are the basis of the physical simulants, and the liquid simulants contain no exotic chemicals

  12. Air/liquid collectors

    DEFF Research Database (Denmark)

    Jensen, Søren Østergaard; Olesen, Ole; Kristiansen, Finn Harken

    1997-01-01

    this kind of collectors. The modified simulation program has been used for the determination of the surplus in performance which solar heating systems with this type of solar collectors for combined preheating of ventilation air and domestic hot water will have. The simulation program and the efficiency......This report determine efficiency equations for combined air/liquid solar collectors by measurements on to different air/liquid collectors. Equations which contain all relevant informations on the solar collectors. A simulation program (Kviksol) has been modified in order to be able to handle...

  13. Liquid nitrogen - water interaction experiments for fusion reactor accident scenarios

    International Nuclear Information System (INIS)

    Duckworth, R.; Murphy, J.; Pfotenhauer, J.; Corradini, M.

    2001-01-01

    With the implementation of superconducting magnets in fusion reactors, the possibility exists for the interaction between water and cryogenic systems. The interaction between liquid nitrogen and water was investigated experimentally and numerically. The rate of pressurization and peak pressure were found to be driven thermodynamically by the expansion of the water and the boil-off of the liquid nitrogen and did not have a vapor explosion nature. Since the peak pressure was small in comparison to previous work with stratified geometries, the role of the geometry of the interacting fluids has been shown to be significant. Comparisons of the peak pressure and the rate of pressurization with respect to the ratio of the liquid nitrogen mass to water mass reveal no functional dependence as was observed in the liquid helium-water experiments. A simple thermodynamic model provides a fairly good description of the pressure rise data. From the data, the model will allow one to extract the interaction area of the water. As with previous liquid helium-water interaction experiments, more extensive investigation of the mass ratio and interaction geometry is needed to define boundaries between explosive and non-explosive conditions. (authors)

  14. Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line

    Energy Technology Data Exchange (ETDEWEB)

    Ni, Yicun; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2016-06-07

    Supercooled water exhibits many thermodynamic anomalies, and several scenarios have been proposed to interpret them, among which the liquid-liquid critical point (LLCP) hypothesis is the most commonly discussed. We investigated Widom lines and the LLCP of deeply supercooled water, by using molecular dynamics simulation with a newly reparameterized water model that explicitly includes three-body interactions. Seven isobars are studied from ambient pressure to 2.5 kbar, and Widom lines are identified by calculating maxima in the coefficient of thermal expansion and the isothermal compressibility (both with respect to temperature). From these data we estimate that the LLCP of the new water model is at 180 K and 2.1 kbar. The oxygen radial distribution function is calculated along the 2 kbar isobar. It shows a steep change in the height of its second peak between 180 and 185 K, which indicates a transition between the high-density liquid and low-density liquid phases and which is consistent with the ascribed location of the critical point. The good agreement of the height of the second peak of the radial distribution function between simulation and experiment at 1 bar, as a function of temperature, supports the validity of the model. The location of the LLCP within the model is close to the kink in the experimental homogeneous nucleation line. We use existing experimental data to argue that the experimental LLCP is at 168 K and 1.95 kbar and speculate how this LLCP and its Widom line might be responsible for the kink in the homogeneous nucleation line.

  15. Visualization of the collective vortex-like motions in liquid argon and water: Molecular dynamics simulation

    Science.gov (United States)

    Anikeenko, A. V.; Malenkov, G. G.; Naberukhin, Yu. I.

    2018-03-01

    We propose a new measure of collectivity of molecular motion in the liquid: the average vector of displacement of the particles, ⟨ΔR⟩, which initially have been localized within a sphere of radius Rsph and then have executed the diffusive motion during a time interval Δt. The more correlated the motion of the particles is, the longer will be the vector ⟨ΔR⟩. We visualize the picture of collective motions in molecular dynamics (MD) models of liquids by constructing the ⟨ΔR⟩ vectors and pinning them to the sites of the uniform grid which divides each of the edges of the model box into equal parts. MD models of liquid argon and water have been studied by this method. Qualitatively, the patterns of ⟨ΔR⟩ vectors are similar for these two liquids but differ in minor details. The most important result of our research is the revealing of the aggregates of ⟨ΔR⟩ vectors which have the form of extended flows which sometimes look like the parts of vortices. These vortex-like clusters of ⟨ΔR⟩ vectors have the mesoscopic size (of the order of 10 nm) and persist for tens of picoseconds. Dependence of the ⟨ΔR⟩ vector field on parameters Rsph, Δt, and on the model size has been investigated. This field in the models of liquids differs essentially from that in a random-walk model.

  16. Investigation of temperature fluctuation phenomena in a stratified steam-water two-phase flow in a simulating pressurizer spray pipe of a pressurized water reactor

    Energy Technology Data Exchange (ETDEWEB)

    Miyoshi, Koji, E-mail: miyoshi.koj@inss.co.jp; Takenaka, Nobuyuki; Ishida, Taisuke; Sugimoto, Katsumi

    2017-05-15

    Highlights: • Thermal hydraulics phenomena were discussed in a spray pipe of pressurizer. • Temperature fluctuation was investigated in a stratified steam-water two-phase. • Remarkable liquid temperature fluctuations were observed in the liquid layer. • The observed temperature fluctuations were caused by the internal gravity wave. • The temperature fluctuations decreased with increasing dissolved oxygen. - Abstract: Temperature fluctuation phenomena in a stratified steam-water two-phase flow in a horizontal rectangular duct, which simulate a pressurizer spray pipe of a pressurized water reactor, were studied experimentally. Vertical distributions of the temperature and the liquid velocity were measured with water of various dissolved oxygen concentrations. Large liquid temperature fluctuations were observed when the water was deaerated well and dissolved oxygen concentration was around 10 ppb. The large temperature fluctuations were not observed when the oxygen concentration was higher. It was shown that the observed temperature fluctuations were caused by the internal gravity wave since the Richardson numbers were larger than 0.25 and the temperature fluctuation frequencies were around the Brunt-Väisälä frequencies in the present experimental conditions. The temperature fluctuations decreased by the non-condensable gas since the non-condensable gas suppressed the condensation and the temperature difference in the liquid layer was small.

  17. Molecular dynamics simulation of thermophysical properties of undercooled liquid cobalt

    International Nuclear Information System (INIS)

    Han, X J; Wang, J Z; Chen, M; Guo, Z Y

    2004-01-01

    Molecular dynamics simulations with two different embedded-atom-method (EAM) potentials are applied to calculate the density, specific heat and self-diffusion coefficient of liquid cobalt at temperatures above and below the melting temperature. Simulation shows that Pasianot's EAM model of cobalt constructed on the basis of a hcp structure is more successful than Stoop's EAM model in the framework of a fcc structure in predicting the thermophysical properties of liquid cobalt. Simulations with Pasianot's EAM model indicate that the density fits into ρ = 7.49-9.17 x 10 -4 (T- T m ) g cm -3 , and the self-diffusion coefficient is given by D = 1.291 x 10 -7 exp(-48 795.71/RT) m 2 s -1 . Dissimilar to the linear dependence of the density and the Arrhenius dependence of the self-diffusion coefficient on temperature, the specific heat shows almost a constant value of 38.595 ± 0.084 J mol -1 K -1 within the temperature range of simulation. The simulated properties of liquid cobalt are compared with experimental data available. Comparisons show reasonable agreements between the simulated results from Pasianot's EAM model and experimental data

  18. Supercooled and glassy water: Metastable liquid(s), amorphous solid(s), and a no-man's land

    Science.gov (United States)

    Handle, Philip H.; Loerting, Thomas; Sciortino, Francesco

    2017-12-01

    We review the recent research on supercooled and glassy water, focusing on the possible origins of its complex behavior. We stress the central role played by the strong directionality of the water-water interaction and by the competition between local energy, local entropy, and local density. In this context we discuss the phenomenon of polyamorphism (i.e., the existence of more than one disordered solid state), emphasizing both the role of the preparation protocols and the transformation between the different disordered ices. Finally, we present the ongoing debate on the possibility of linking polyamorphism with a liquid-liquid transition that could take place in the no-man's land, the temperature-pressure window in which homogeneous nucleation prevents the investigation of water in its metastable liquid form.

  19. 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...

  20. Numerical simulation code for combustion of sodium liquid droplet and its verification

    International Nuclear Information System (INIS)

    Okano, Yasushi

    1997-11-01

    The computer programs for sodium leak and burning phenomena had been developed based on mechanistic approach. Direct numerical simulation code for sodium liquid droplet burning had been developed for numerical analysis of droplet combustion in forced convection air flow. Distributions of heat generation and temperature and reaction rate of chemical productions, such as sodium oxide and hydroxide, are calculated and evaluated with using this numerical code. Extended MAC method coupled with a higher-order upwind scheme had been used for combustion simulation of methane-air mixture. In the numerical simulation code for combustion of sodium liquid droplet, chemical reaction model of sodium was connected with the extended MAC method. Combustion of single sodium liquid droplet was simulated in this report for the verification of developed numerical simulation code. The changes of burning rate and reaction product with droplet diameter and inlet wind velocity were investigated. These calculation results were qualitatively and quantitatively conformed to the experimental and calculation observations in combustion engineering. It was confirmed that the numerical simulation code was available for the calculation of sodium liquid droplet burning. (author)

  1. Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

    Science.gov (United States)

    Ivanov, Sergei D.; Witt, Alexander; Shiga, Motoyuki; Marx, Dominik

    2010-01-01

    Centroid molecular dynamics (CMD) is a popular method to extract approximate quantum dynamics from path integral simulations. Very recently we have shown that CMD gas phase infrared spectra exhibit significant artificial redshifts of stretching peaks, due to the so-called "curvature problem" imprinted by the effective centroid potential. Here we provide evidence that for condensed phases, and in particular for liquid water, CMD produces pronounced artificial redshifts for high-frequency vibrations such as the OH stretching band. This peculiar behavior intrinsic to the CMD method explains part of the unexpectedly large quantum redshifts of the stretching band of liquid water compared to classical frequencies, which is improved after applying a simple and rough "harmonic curvature correction."

  2. A simplified approach for the simulation of water-in-oil emulsions in gravity separators

    Energy Technology Data Exchange (ETDEWEB)

    Lakehal, D.; Narayanan, C. [ASCOMP GmbH, Zurich (Switzerland); Vilagines, R.; Akhras, A.R. [Saudi Aramco, Dhahran (Saudi Arabia). Research and Development Center

    2009-07-01

    A new method of simulating 3-phase flow separation processes in a crude oil product was presented. The aim of the study was to increase the liquid capacity of the vessels and develop methods of testing variable flow entry procedures. The simulated system was based on gravity separation. Oil well streams were injected into large tanks where gas, oil and water were separated under the action of inertia and gravity. An interface tracking technique was combined with a Euler-Euler model developed as part of a computational fluid dynamics (CFD) program. Emulsion physics were modelled by interface tracking between the gas and oil-in-water liquid mixture. Additional scalar transport equations were solved in order to account for the diffusive process between the oil and water. Various settling velocity models were used to consider the settling of the dispersed water phase in oil. Changes in viscosity and non-Newtonian emulsion behaviour were also considered. The study showed that the interface tracking technique accurately predicted flow when combined with an emulsion model designed to account for the settling of water in the oil phase. Further research is now being conducted to validate computational results against in situ measurements. 13 refs., 1 tab., 8 figs.

  3. Hydrogen isotope separation in hydrophobic catalysts between hydrogen and liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Linsen, E-mail: yls2005@mail.ustc.edu.cn [China Academy of Engineering Physics, Mianyang 621900 (China); Luo, Deli [Science and Technology on Surface Physics and Chemistry Laboratory, Jiangyou 621907 (China); Tang, Tao; Yang, Wan; Yang, Yong [China Academy of Engineering Physics, Mianyang 621900 (China)

    2015-11-15

    Hydrogen isotope catalytic exchange between hydrogen and liquid water is a very effective process for deuterium-depleted potable water production and heavy water detritiation. To improve the characteristics of hydrophobic catalysts for this type of reaction, foamed and cellular structures of hydrophobic carbon-supported platinum catalysts were successfully prepared. Separation of deuterium or tritium from liquid water was carried out by liquid-phase catalytic exchange. At a gas–liquid ratio of 1.53 and exchange temperature of 70 °C, the theoretical plate height of the hydrophobic catalyst (HETP = 34.2 cm) was slightly lower than previously reported values. Changing the concentration of the exchange column outlet water yielded nonlinear changes in the height of the packing layer. Configurations of deuterium-depleted potable water and detritiation of heavy water provide references for practical applications.

  4. Experimental Evidence of Low Density Liquid Water under Decompression

    Science.gov (United States)

    Shen, G.; Lin, C.; Sinogeikin, S. V.; Smith, J.

    2017-12-01

    Water is not only the most important substance for life, but also plays important roles in liquid science for its anomalous properties. It has been widely accepted that water's anomalies are not a result of simple thermal fluctuation, but are connected to the formation of various structural aggregates in the hydrogen bonding network. Among several proposed scenarios, one model of fluctuations between two different liquids has gradually gained traction. These two liquids are referred to as a low-density liquid (LDL) and a high-density liquid (HDL) with a coexistence line in the deeply supercooled regime at elevated pressure. The LDL-HDL transition ends with decreasing pressure at a liquid-liquid critical point (LLCP) with its Widom line extending to low pressures. Above the Widom line lies mostly HDL which is favored by entropy, while LDL, mostly lying below the Widom line, is favored by enthalpy in the tetrahedral hydrogen bonding network. The origin of water's anomalies can then be explained by the increase in structural fluctuations, as water is cooled down to deeply supercooled temperatures approaching the Widom line. Because both the LLCP and the LDL-HDL transition line lie in water's "no man's land" between the homogeneous nucleation temperature (TH, 232 K) and the crystallization temperature (TX, 150 K), the success of experiments exploring this region has been limited thus far. Using a rapid decompression technique integrated with in situ x-ray diffraction, we observe that a high-pressure ice phase transforms to a low-density noncrystalline (LDN) form upon rapid release of pressure at temperatures of 140-165K. The LDN subsequently crystallizes into ice-Ic through a diffusion-controlled process. The change in crystallization rate with temperature indicates that the LDN is a LDL with its tetrahedrally-coordinated network fully developed and clearly linked to low-density amorphous ices. The observation of the tetrahedral LDL supports the two-liquid model for

  5. Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor

    2011-01-01

    The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal...... protocol could cause the deviation. An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O-O PCF for ambient water. This suggests the possibility that the new functionals...... shows some resemblance with experiment for high-density water ( Soper , A. K. and Ricci , M. A. Phys. Rev. Lett. 2000 , 84 , 2881 ), but not directly with experiment for ambient water. Considering the accuracy of the new functionals for interaction energies, we investigate whether the simulation...

  6. Liquid water transport mechanism in the gas diffusion layer

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, P.; Wu, C.W. [State Key Laboratory of Structure Analysis for Industrial Equipment, Department of Engineering Mechanics, Faculty of Vehicle Engineering and Mechanics, Dalian University of Technology, Dalian 116024 (China)

    2010-03-01

    We developed an equivalent capillary model of a microscale fiber-fence structure to study the microscale evolution and transport of liquid in a porous media and to reveal the basic principles of water transport in gas diffusion layer (GDL). Analytical solutions using the model show that a positive hydraulic pressure is needed to drive the liquid water to penetrate through the porous GDL even consisting of the hydrophilic fibers. Several possible contributions for the water configuration, such as capillary pressure, gravity, vapor condensation, wettability and microstructures of the GDL, are discussed using the lattice Boltzmann method (LBM). It is found that the distribution manners of the fibers and the spatial mixed-wettability in the GDL also play an important role in the transport of liquid water. (author)

  7. A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

    Science.gov (United States)

    Woutersen, Sander; Ensing, Bernd; Hilbers, Michiel; Zhao, Zuofeng; Angell, C. Austen

    2018-03-01

    Simulations and theory suggest that the thermodynamic anomalies of water may be related to a phase transition between two supercooled liquid states, but so far this phase transition has not been observed experimentally because of preemptive ice crystallization. We used calorimetry, infrared spectroscopy, and molecular dynamics simulations to investigate a water-rich hydrazinium trifluoroacetate solution in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling. Instead, this solution underwent a sharp, reversible phase transition between two homogeneous liquid states. The hydrogen-bond structures of these two states are similar to those established for high- and low-density amorphous (HDA and LDA) water. Such structural similarity supports theories that predict a similar sharp transition in pure water under pressure if ice crystallization could be suppressed.

  8. The modelled liquid water balance of the Greenland Ice Sheet

    Science.gov (United States)

    Steger, Christian R.; Reijmer, Carleen H.; van den Broeke, Michiel R.

    2017-11-01

    Recent studies indicate that the surface mass balance will dominate the Greenland Ice Sheet's (GrIS) contribution to 21st century sea level rise. Consequently, it is crucial to understand the liquid water balance (LWB) of the ice sheet and its response to increasing surface melt. We therefore analyse a firn simulation conducted with the SNOWPACK model for the GrIS and over the period 1960-2014 with a special focus on the LWB and refreezing. Evaluations of the simulated refreezing climate with GRACE and firn temperature observations indicate a good model-observation agreement. Results of the LWB analysis reveal a spatially uniform increase in surface melt (0.16 m w.e. a-1) during 1990-2014. As a response, refreezing and run-off also indicate positive changes during this period (0.05 and 0.11 m w.e. a-1, respectively), where refreezing increases at only half the rate of run-off, implying that the majority of the additional liquid input runs off the ice sheet. This pattern of refreeze and run-off is spatially variable. For instance, in the south-eastern part of the GrIS, most of the additional liquid input is buffered in the firn layer due to relatively high snowfall rates. Modelled increase in refreezing leads to a decrease in firn air content and to a substantial increase in near-surface firn temperature. On the western side of the ice sheet, modelled firn temperature increases are highest in the lower accumulation zone and are primarily caused by the exceptional melt season of 2012. On the eastern side, simulated firn temperature increases are more gradual and are associated with the migration of firn aquifers to higher elevations.

  9. In-syringe dispersive liquid-liquid microextraction with liquid chromatographic determination of synthetic pyrethroids in surface water

    Directory of Open Access Journals (Sweden)

    Saeed S. Albaseer

    2012-03-01

    Full Text Available An indigenously fabricated in laboratory glass syringe was used for in-syringe dispersive liquid-liquid microextraction (is-DLLME and preconcentration of synthetic pyrethroids (SPs from surface waters suitable for their determination by high performance liquid chromatography. In contrast to classical DLLME, is-DLLME allows the use of lighter-than-water organic solvents and the analysis of environmental contaminants’ samples without prior filtration, which is of great importance due to the high affinity of pyrethroids to adsorb to solid particulates present in environmental samples. The effects of various parameters on the extraction efficiency were evaluated and optimized systemically using one-factor-at-a-time method (OFAT and statistically using full factorial design (24. Three SPs (viz.; cypermethrin, resmethrin and permethrin were analyzed. The method showed good accuracy with RSD% in the range of of 4.8–6.9%. The method detection limits of the three pesticides ranged from 0.14 to 0.16 ng mL-1. The proposed method was applied for the determination of synthetic pyrethroids in lake water

  10. Preliminary test of an ultrasonic liquid film sensor for high-temperature steam-water two-phase flow experiments

    International Nuclear Information System (INIS)

    Aoyama, Goro; Nagayoshi, Takuji; Baba, Atsushi

    2014-01-01

    A prototype liquid film sensor for high-temperature steam-water experiments has been developed. The sensor shape simulates a boiling water reactor (BWR) fuel rod. The pulse-echo method can be utilized to measure the thickness of the liquid film covering the sensor surface. A piezoelectric element is soldered onto the inside of the sensor casing which consists of two curved casing pieces. After the piezoelectric element is attached, the two casing pieces are laser welded together. It is confirmed that the temperature rise at the time of the laser welding does not influence soldering of the piezoelectric element. The pressure proof test shows that the sensor can be used at a high-pressure condition of 7 MPa. Simple air-water experiments are done at atmospheric pressure to confirm the liquid film thickness can be measured with the sensor. The fluctuation of the liquid film thickness is satisfactorily captured with the sensor. The minimum and maximum thicknesses are 0.084 and 0.180 mm, respectively. The amplitude of the waveform at 286°C is predicted by the calculation based on the acoustic impedance. It is expected that the sensor is able to measure the liquid film thickness even at BWR operating conditions. (author)

  11. (Liquid + liquid) equilibria for (water + 1-propanol or acetone + β-citronellol) at different temperatures

    International Nuclear Information System (INIS)

    Li, Hengde; Han, Yongtao; Huang, Cheng; Yang, Chufen

    2015-01-01

    Graphical abstract: (Liquid + liquid) equilibrium data for systems composed of β-citronellol and aqueous 1-propanol or acetone are presented. Distribution ratios of 1-propanol and acetone in the mixtures are examined. The effect of the temperature on the ternary (liquid + liquid) equilibria is evaluated and discussed. - Highlights: • Ternary (liquid + liquid) equilibria containing β-citronellol are presented. • Distribution ratios of 1-propanol and acetone in the mixtures are examined. • The effect on the temperature of the systems is evaluated and discussed. - Abstract: On this paper, experimental (liquid + liquid) equilibrium (LLE) results are presented for systems composed of β-citronellol and aqueous 1-propanol or acetone. To evaluate the phase separation properties of β-citronellol in aqueous mixtures, LLE values for the ternary systems (water + 1-propanol + β-citronellol) and (water + acetone + β-citronellol) were determined with a tie-line method at T = (283.15, 298.15, and 313.15 ± 0.02) K and atmospheric pressure. The reliability of the experimental tie-lines was verified by the Hand and Bachman equations. Ternary phase diagrams, distribution ratios of 1-propanol and acetone in the mixtures are shown. The effect of the temperature on the ternary (liquid + liquid) equilibria was examined and discussed. The experimental LLE values were satisfactorily correlated by extended UNIQUAC and modified UNIQUAC models

  12. Ternary and quaternary (liquid + liquid) equilibria for (water + ethanol + α-pinene, +β-pinene, or +limonene) and (water + ethanol + α-pinene + limonene) at the temperature 298.15 K

    International Nuclear Information System (INIS)

    Li Hengde; Tamura, Kazuhiro

    2006-01-01

    (Liquid + liquid) equilibria and tie-lines for the ternary (water + ethanol + α-pinene, or β-pinene or limonene) and quaternary (water + ethanol + α-pinene + limonene) mixtures have been measured at T = 298.15 K. The experimental multicomponent (liquid + liquid) equilibrium data have been successfully represented in terms of the modified UNIQUAC model with binary parameters

  13. Simulating Impacts of Disruptions to Liquid Fuels Infrastructure

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Michael [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Resilience and Regulatory Effects; Corbet, Thomas F. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Policy and Decision Analytics; Baker, Arnold B. [ABB Consulting, Albuquerque, NM (United States); O' Rourke, Julia M. [Univ. of Texas, Austin, TX (United States). Dept. of Mechanical Engineering

    2015-04-01

    This report presents a methodology for estimating the impacts of events that damage or disrupt liquid fuels infrastructure. The impact of a disruption depends on which components of the infrastructure are damaged, the time required for repairs, and the position of the disrupted components in the fuels supply network. Impacts are estimated for seven stressing events in regions of the United States, which were selected to represent a range of disruption types. For most of these events the analysis is carried out using the National Transportation Fuels Model (NTFM) to simulate the system-level liquid fuels sector response. Results are presented for each event, and a brief cross comparison of event simulation results is provided.

  14. Interactions between drops of a molten aluminum-lithium alloy and liquid water

    International Nuclear Information System (INIS)

    Nelson, L.S.

    1994-01-01

    In certain hypothesized nuclear reactor accident scenarios, 1- to 10-g drops of molten aluminum-lithium alloys might contact liquid water. Because vigorous steam explosions have occurred when large amounts of molten aluminum-lithium alloys were released into water or other coolants, it becomes important to know whether there will be explosions if smaller amounts of these molten alloys similarly come into contact with water. Therefore, the authors released drops of molten Al-3.1 wt pct Li alloy into deionized water at room temperature. The experiments were performed at local atmospheric pressure (0.085 MPa) without pressure transient triggers applied to the water. The absence of these triggers allowed them to (a) investigate whether spontaneous initiation of steam explosions would occur with these drops and (b) study the alloy-water chemical reactions. The drop sizes and melt temperatures were chosen to simulate melt globules that might form during the hypothesized melting of the aluminum-lithium alloy components

  15. High-temperature dynamic behavior in bulk liquid water: A molecular dynamics simulation study using the OPC and TIP4P-Ew potentials

    Science.gov (United States)

    Gabrieli, Andrea; Sant, Marco; Izadi, Saeed; Shabane, Parviz Seifpanahi; Onufriev, Alexey V.; Suffritti, Giuseppe B.

    2018-02-01

    Classical molecular dynamics simulations were performed to study the high-temperature (above 300 K) dynamic behavior of bulk water, specifically the behavior of the diffusion coefficient, hydrogen bond, and nearest-neighbor lifetimes. Two water potentials were compared: the recently proposed "globally optimal" point charge (OPC) model and the well-known TIP4P-Ew model. By considering the Arrhenius plots of the computed inverse diffusion coefficient and rotational relaxation constants, a crossover from Vogel-Fulcher-Tammann behavior to a linear trend with increasing temperature was detected at T* ≈ 309 and T* ≈ 285 K for the OPC and TIP4P-Ew models, respectively. Experimentally, the crossover point was previously observed at T* ± 315-5 K. We also verified that for the coefficient of thermal expansion α P ( T, P), the isobaric α P ( T) curves cross at about the same T* as in the experiment. The lifetimes of water hydrogen bonds and of the nearest neighbors were evaluated and were found to cross near T*, where the lifetimes are about 1 ps. For T T*, water behaves more like a simple liquid. The fact that T* falls within the biologically relevant temperature range is a strong motivation for further analysis of the phenomenon and its possible consequences for biomolecular systems.

  16. The status of research on CFD-PBM simulation of liquid-liquid two-phase flow in extraction columns

    International Nuclear Information System (INIS)

    Li Shaowei; Jing Shan; Wu Qiulin; Zhang Qi

    2012-01-01

    Computational fluid dynamics (CFD) simulation has gained more and more interest in the chemical engineering researchers and is becoming a useful tool for the chemical engineering research. The research on liquid-liquid two-phase flow CFD simulation in extraction columns is now in its initial stage. There is much work to do for the developing of this research field. The purpose of this article is to review the CFD simulation methods for two-phase flow in extraction column. The population balance model (PBM) is detailedly described in this article because it is the main method used in the two-phase flow CFD simulation currently. Then some examples for the two-phase flow simulation in extraction columns are briefly introduced. The strategy for the research on CFD simulation of two-phase flow in extraction columns is suggested at last. (authors)

  17. ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

    Science.gov (United States)

    Sengul, Mert Y.; Randall, Clive A.; van Duin, Adri C. T.

    2018-04-01

    The intermolecular structure formation in liquid and supercritical acetic acid-water mixtures was investigated using ReaxFF-based molecular dynamics simulations. The microscopic structures of acetic acid-water mixtures with different acetic acid mole fractions (1.0 ≥ xHAc ≥ 0.2) at ambient and critical conditions were examined. The potential energy surface associated with the dissociation of acetic acid molecules was calculated using a metadynamics procedure to optimize the dissociation energy of ReaxFF potential. At ambient conditions, depending on the acetic acid concentration, either acetic acid clusters or water clusters are dominant in the liquid mixture. When acetic acid is dominant (0.4 ≤ xHAc), cyclic dimers and chain structures between acetic acid molecules are present in the mixture. Both structures disappear at increased water content of the mixture. It was found by simulations that the acetic acid molecules released from these dimer and chain structures tend to stay in a dipole-dipole interaction. These structural changes are in agreement with the experimental results. When switched to critical conditions, the long-range interactions (e.g., second or fourth neighbor) disappear and the water-water and acetic acid-acetic acid structural formations become disordered. The simulated radial distribution function for water-water interactions is in agreement with experimental and computational studies. The first neighbor interactions between acetic acid and water molecules are preserved at relatively lower temperatures of the critical region. As higher temperatures are reached in the critical region, these interactions were observed to weaken. These simulations indicate that ReaxFF molecular dynamics simulations are an appropriate tool for studying supercritical water/organic acid mixtures.

  18. Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

    International Nuclear Information System (INIS)

    Wu Yanning; Zhao Gang; Liu Changsong; Zhu Zhengang

    2008-01-01

    By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus (P) under high temperature and pressure. In our simulations, the calculated coordination number (CN) changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm 3 . Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P 4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q 6 and Q 4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression

  19. Transient Simulations of Gas-Oil-Water Separation Plants

    Directory of Open Access Journals (Sweden)

    Tor S. Schei

    1991-01-01

    Full Text Available A set of mathematical models for the dynamic simulation of offshore processing plants is developed. Each process unit is modeled separately, and the various models are integrated into a system for the simulation of an entire plant. The purpose of the simulation system is to study the effects of various disturbances and investigate appropriate control strategies. Important variables subject to control are pressure, flow rate, temperature, vessel liquid level and compressor speed. In separators the rate of interfacial mass transfer between the liquid and vapour phases at non-equilibrium is modeled as a first order time lag. The vapour liquid equilibrium ratio is linearized with respect to variations in pressure and temperature for each separator stage. A realistic scenario is chosen in order to demonstrate the capabilities of the simulation system.

  20. Pressure Dependence of the Liquid-Liquid Phase Transition of Nanopore Water Doped Slightly with Hydroxylamine, and a Phase Behavior Predicted for Pure Water

    Science.gov (United States)

    Nagoe, Atsushi; Iwaki, Shinji; Oguni, Masaharu; Tôzaki, Ken-ichi

    2014-09-01

    Phase transition behaviors of confined pure water and confined water doped with a small amount of hydroxylamine (HA) with a mole fraction of xHA = 0.03 were examined by high-pressure differential thermal analyses at 0.1, 50, 100, and 150 MPa; the average diameters of silica pores used were 2.0 and 2.5 nm. A liquid-liquid phase transition (LLPT) of the confined HA-doped water was clearly observed and its pressurization effect could be evaluated, unlike in the experiments on undoped water. It was found that pressurization causes the transition temperature (Ttrs) to linearly decrease, indicating that the low-temperature phase has a lower density than the high-temperature one. Transition enthalpy (ΔtrsH) decreased steeply with increasing pressure. Considering the linear decrease in Ttrs with increasing pressure, the steep decrease in ΔtrsH indicates that the LLPT effect of the HA-doped water attenuates with pressure. We present a new scenario of the phase behavior concerning the LLPT of pure water based on the analogy from the behavior of slightly HA-doped water, where a liquid-liquid critical point (LLCP) and a coexistence line are located in a negative-pressure regime but not in a positive-pressure one. It is reasonably understood that doping a small amount of HA into water results in negative chemical pressurization and causes the LLPT to occur even at ambient pressure.

  1. 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.

  2. Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

    International Nuclear Information System (INIS)

    Khomami, Bamin; Cui, Shengting; De Almeida, Valmor F.

    2013-01-01

    The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butyl- phosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle. Results: Initially, the isolated single component, and single phase systems were studied followed by the two-phase, multicomponent counterpart. Specifically, the systems we studied were: pure TBP; pure n-dodecane; TBP/n-dodecane mixture; and the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of simulating the molecular extraction of water molecules into the TBP/n-dodecane mixture up to the saturation point, and obtained favorable comparison with experimental data. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for dodecane and

  3. The structure of liquid water

    International Nuclear Information System (INIS)

    Marin, B.

    1969-01-01

    We have tried to expose a bibliography so complete as possible on structure of liquid water. One synthesis of the different models of water structure is presently impossible, so, we have exposed the main properties of water. We have pointed out the new hypotheses on the electronic structure of water molecule and on the theory of hydrogen bond. After that, we have put together the studies of structure by spectroscopy and given the main deductions of some workers on this subject. We have also exposed the characteristics of processes: relaxation and dielectric constant, influence of temperature on structure. At last, we have considered briefly the partition and thermodynamic functions established from the various models proposed. (author) [fr

  4. Novel catalysts for isotopic exchange between hydrogen and liquid water

    International Nuclear Information System (INIS)

    Butler, J.P.; Rolston, J.H.; Stevens, W.H.

    1978-01-01

    Catalytic isotopic exchange between hydrogen and liquid water offers many inherent potential advantages for the separation of hydrogen isotopes which is of great importance in the Canadian nuclear program. Active catalysts for isotopic exchange between hydrogen and water vapor have long been available, but these catalysts are essentially inactive in the presence of liquid water. New, water-repellent platinum catalysts have been prepared by: (1) treating supported catalysts with silicone, (2) depositing platinum on inherently hydrophobic polymeric supports, and (3) treating platinized carbon with Teflon and bonding to a carrier. The activity of these catalysts for isotopic exchange between countercurrent streams of liquid water and hydrogen saturated with water vapor has been measured in a packed trickle bed integral reactor. The performance of these hydrophobic catalysts is compared with nonwetproofed catalysts. The mechanism of the overall exchange reaction is briefly discussed. 6 figures

  5. Pre-concentration of uranium from water samples by dispersive liquid-liquid micro-extraction

    Energy Technology Data Exchange (ETDEWEB)

    Khajeh, Mostafa; Nemch, Tabandeh Karimi [Zabol Univ. (Iran, Islamic Republic of). Dept. of Chemistry

    2014-07-01

    In this study, a simple and rapid dispersive liquid-liquid microextraction (DLLME) was developed for the determination of uranium in water samples prior to high performance liquid chromatography with diode array detection. 1-(2-pyridylazo)-2-naphthol (PAN) was used as complexing agent. The effect of various parameters on the extraction step including type and volume of extraction and dispersive solvents, pH of solution, concentration of PAN, extraction time, sample volume and ionic strength were studied and optimized. Under the optimum conditions, the limit of detection (LOD) and preconcentration factor were 0.3 μg L{sup -1} and 194, respectively. Furthermore, the relative standard deviation of the ten replicate was <2.6%. The developed procedure was then applied to the extraction and determination of uranium in the water samples.

  6. Pre-concentration of uranium from water samples by dispersive liquid-liquid micro-extraction

    International Nuclear Information System (INIS)

    Khajeh, Mostafa; Nemch, Tabandeh Karimi

    2014-01-01

    In this study, a simple and rapid dispersive liquid-liquid microextraction (DLLME) was developed for the determination of uranium in water samples prior to high performance liquid chromatography with diode array detection. 1-(2-pyridylazo)-2-naphthol (PAN) was used as complexing agent. The effect of various parameters on the extraction step including type and volume of extraction and dispersive solvents, pH of solution, concentration of PAN, extraction time, sample volume and ionic strength were studied and optimized. Under the optimum conditions, the limit of detection (LOD) and preconcentration factor were 0.3 μg L -1 and 194, respectively. Furthermore, the relative standard deviation of the ten replicate was <2.6%. The developed procedure was then applied to the extraction and determination of uranium in the water samples.

  7. Rapid determination of 226Ra in drinking water samples using dispersive liquid-liquid microextraction coupled with liquid scintillation counting

    International Nuclear Information System (INIS)

    Sadi, B.K.; Chunsheng Li; Kramer, G.H.; Johnson, C.L.; Queenie Ko; Lai, E.P.C.

    2011-01-01

    A new radioanalytical method was developed for rapid determination of 226 Ra in drinking water samples. The method is based on extraction and preconcentration of 226 Ra from a water sample to an organic solvent using a dispersive liquid-liquid microextraction (DLLME) technique followed by radiometric measurement using liquid scintillation counting. In DLLME for 226 Ra, a mixture of an organic extractant (toluene doped with dibenzo-21-crown-7 and 2-theonyltrifluoroacetone) and a disperser solvent (acetonitrile) is rapidly injected into the water sample resulting in the formation of an emulsion. Within the emulsion, 226 Ra reacts with dibenzo-21-crown-7 and 2-theonyltrifluoroacetone and partitions into the fine droplets of toluene. The water/toluene phases were separated by addition of acetonitrile as a de-emulsifier solvent. The toluene phase containing 226 Ra was then measured by liquid scintillation counting. Several parameters were studied to optimize the extraction efficiency of 226 Ra, including water immiscible organic solvent, disperser and de-emulsifier solvent type and their volume, chelating ligands for 226 Ra and their concentrations, inorganic salt additive and its concentration, and equilibrium pH. With the optimized DLLME conditions, the accuracy (expressed as relative bias, B r ) and method repeatability (expressed as relative precision, S B ) were determined by spiking 226 Ra at the maximum acceptable concentration level (0.5 Bq L -1 ) according to the Guidelines for Canadian Drinking Water Quality. Accuracy and repeatability were found to be less than -5% (B r ) and less than 6% (S B ), respectively, for both tap water and bottled natural spring water samples. The minimum detectable activity and sample turnaround time for determination of 226 Ra was 33 mBq L -1 and less than 3 h, respectively. The DLLME technique is selective for extraction of 226 Ra from its decay progenies. (author)

  8. Potential Energy Landscape of the Liquid-Liquid Phase Transition in Water and the transformation between Low-Density and High-Density Amorphous Ice

    Science.gov (United States)

    Giovambattista, N.; Sciortino, F.; Starr, F. W.; Poole, P. H.

    The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. We use the PEL formalism and computer simulations to study the transformation between low-density (LDL) and high-density liquid (HDL) water, and between low-density (LDA) and high-density amorphous ice (HDA). We employ the ST2 water model that exhibits a LDL-HDL first-order phase transition and a sharp LDA-HDA transformation, as observed in experiments. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that LDL configurations are located in the same megabasin as LDA, and that HDL configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid and the amorphous ice differ. We also study the liquid-to-ice-VII first-order phase transition. The PEL properties across this transition are qualitatively similar to the changes found during the LDA-HDA transformation, supporting the interpretation that the LDA-HDA transformation is a first-order-like phase transition between out-of-equilibrium states.

  9. Mass density fluctuations in quantum and classical descriptions of liquid water

    Science.gov (United States)

    Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

    2017-06-01

    First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

  10. Processes that generate and deplete liquid water and snow in thin midlevel mixed-phase clouds

    Science.gov (United States)

    Smith, Adam J.; Larson, Vincent E.; Niu, Jianguo; Kankiewicz, J. Adam; Carey, Lawrence D.

    2009-06-01

    This paper uses a numerical model to investigate microphysical, radiative, and dynamical processes in mixed-phase altostratocumulus clouds. Three cloud cases are chosen for study, each of which was observed by aircraft during the fifth or ninth Complex Layered Cloud Experiment (CLEX). These three clouds are numerically modeled using large-eddy simulation (LES). The observed and modeled clouds consist of a mixed-phase layer with a quasi-adiabatic profile of liquid, and a virga layer below that consists of snow. A budget of cloud (liquid) water mixing ratio is constructed from the simulations. It shows that large-scale ascent/descent, radiative cooling/heating, turbulent transport, and microphysical processes are all significant. Liquid is depleted indirectly via depositional growth of snow (the Bergeron-Findeisen process). This process is more influential than depletion of liquid via accretional growth of snow. Also constructed is a budget of snow mixing ratio, which turns out to be somewhat simpler. It shows that snow grows by deposition in and below the liquid (mixed-phase) layer, and sublimates in the remainder of the virga region below. The deposition and sublimation are balanced primarily by sedimentation, which transports the snow from the growth region to the sublimation region below. In our three clouds, the vertical extent of the virga layer is influenced more by the profile of saturation ratio below the liquid (mixed-phase) layer than by the mixing ratio of snow at the top of the virga layer.

  11. Isobaric (vapour + liquid + liquid) equilibrium data for (di-n-propyl ether + n-propyl alcohol + water) and (diisopropyl ether + isopropyl alcohol + water) systems at 100 kPa

    International Nuclear Information System (INIS)

    Lladosa, Estela; Monton, Juan B.; Burguet, MaCruz; Torre, Javier de la

    2008-01-01

    Isobaric (vapour + liquid + liquid) equilibria were measured for the (di-n-propyl ether + n-propyl alcohol + water) and (diisopropyl ether + isopropyl alcohol + water) system at 100 kPa. The apparatus used for the determination of (vapour + liquid + liquid) equilibrium data was an all-glass dynamic recirculating still with an ultrasonic homogenizer couple to the boiling flask. The experimental data demonstrated the existence of a heterogeneous ternary azeotrope for both ternary systems. The (vapour + liquid + liquid) equilibria data were found to be thermodynamically consistent for both systems. The experimental data were compared with the estimation using UNIQUAC and NRTL models and the prediction of UNIFAC model

  12. Dynamic behavior of liquid water transport in a tapered channel of a proton exchange membrane fuel cell cathode

    NARCIS (Netherlands)

    Akhtar, N.; Kerkhof, P.J.A.M.

    2011-01-01

    A numerical model of a proton exchange membrane fuel cell (PEMFC) cathode with a tapered channel design has been developed in order to examine the dynamic behavior of liquid water transport. Three-dimensional, transient simulations employing the level-set method (available in COMSOL 3.5a, a

  13. Simulation of complete neutron scattering experiments: from model systems to liquid germanium; Simulation complete d'une experience de diffusion de neutrons: des systemes modeles au germanium liquide

    Energy Technology Data Exchange (ETDEWEB)

    Hugouvieux, V

    2004-11-15

    In this thesis, both theoretical and experimental studies of liquids are done. Neutron scattering enables structural and dynamical properties of liquids to be investigated. On the theoretical side, molecular dynamics simulations are of great interest since they give positions and velocities of the atoms and the forces acting on each of them. They also enable spatial and temporal correlations to be computed and these quantities are also available from neutron scattering experiments. Consequently, the comparison can be made between results from molecular dynamics simulations and from neutron scattering experiments, in order to improve our understanding of the structure and dynamics of liquids. However, since extracting reliable data from a neutron scattering experiment is difficult, we propose to simulate the experiment as a whole, including both instrument and sample, in order to gain understanding and to evaluate the impact of the different parasitic contributions (absorption, multiple scattering associated with elastic and inelastic scattering, instrument resolution). This approach, in which the sample is described by its structure and dynamics as computed from molecular dynamics simulations, is presented and tested on isotropic model systems. Then liquid germanium is investigated by inelastic neutron scattering and both classical and ab initio molecular dynamics simulations. This enables us to simulate the experiment we performed and to evaluate the influence of the contributions from the instrument and from the sample on the detected signal. (author)

  14. Interfacial thermodynamics of water and six other liquid solvents.

    Science.gov (United States)

    Pascal, Tod A; Goddard, William A

    2014-06-05

    We examine the thermodynamics of the liquid-vapor interface by direct calculation of the surface entropy, enthalpy, and free energy from extensive molecular dynamics simulations using the two-phase thermodynamics (2PT) method. Results for water, acetonitrile, cyclohexane, dimethyl sulfoxide, hexanol, N-methyl acetamide, and toluene are presented. We validate our approach by predicting the interfacial surface tensions (IFT--excess surface free energy per unit area) in excellent agreement with the mechanical calculations using Kirkwood-Buff theory. Additionally, we evaluate the temperature dependence of the IFT of water as described by the TIP4P/2005, SPC/Ew, TIP3P, and mW classical water models. We find that the TIP4P/2005 and SPC/Ew water models do a reasonable job of describing the interfacial thermodynamics; however, the TIP3P and mW are quite poor. We find that the underprediction of the experimental IFT at 298 K by these water models results from understructured surface molecules whose binding energies are too weak. Finally, we performed depth profiles of the interfacial thermodynamics which revealed long tails that extend far into what would be considered bulk from standard Gibbs theory. In fact, we find a nonmonotonic interfacial free energy profile for water, a unique feature that could have important consequences for the absorption of ions and other small molecules.

  15. Simulation, integration, and economic analysis of gas-to-liquid processes

    International Nuclear Information System (INIS)

    Bao, Buping; El-Halwagi, Mahmoud M.; Elbashir, Nimir O.

    2010-01-01

    Gas-to-liquid (GTL) involves the chemical conversion of natural gas into synthetic crude that can be upgraded and separated into different useful hydrocarbon fractions including liquid transportation fuels. Such technology can also be used to convert other abundant natural resources such as coal and biomass to fuels and value added chemicals (referred to as coal-to-liquid (CTL) and biomass-to-liquid (BTL)). A leading GTL technology is the Fischer-Tropsch (FT) process. The objective of this work is to provide a techno-economic analysis of the GTL process and to identify optimization and integration opportunities for cost saving and reduction of energy usage while accounting for the environmental impact. First, a base-case flowsheet is synthesized to include the key processing steps of the plant. Then, a computer-aided process simulation is carried out to determine the key mass and energy flows, performance criteria, and equipment specifications. Next, energy and mass integration studies are performed to address the following items: (a) heating and cooling utilities, (b) combined heat and power (process cogeneration), (c) management of process water, (c) optimization of tail gas allocation, and (d) recovery of catalyst-supporting hydrocarbon solvents. Finally, these integration studies are conducted and the results are documented in terms of conserving energy and mass resources as well as providing economic impact. Finally, an economic analysis is undertaken to determine the plant capacity needed to achieve the break-even point and to estimate the return on investment for the base-case study. (author)

  16. Experimental measurement and prediction of (liquid + liquid + liquid) equilibrium for the system (n-hexadecane + water + triacetin)

    International Nuclear Information System (INIS)

    Revellame, Emmanuel D.; Holmes, William E.; Hernandez, Rafael; French, W. Todd; Forks, Allison; Ashe, Taylor; Estévez, L. Antonio

    2016-01-01

    Highlights: • Phase diagram for the system n-hexadecane + water + triacetin was established at T = 296.15 K and atmospheric pressure (0.1 MPa). • Both NRTL and UNIQUAC activity coefficient model adequately predicts the LLLE of the ternary system. • The phase equilibrium of the system is predominantly dictated by enthalpic contributions to the activity coefficient. - Abstract: The phase diagram for the ternary system containing (n-hexadecane + water + triacetin) was obtained experimentally at T = 296.15 K and ambient pressure. Results show that this system is of Type 3 according to the Treybal classification of ternary system. NRTL and UNIQUAC interaction parameters were calculated from binary phase equilibrium values and were used to predict the (liquid + liquid + liquid) equilibrium (LLLE) region. Results indicated that both NRTL and UNIQUAC could predict the LLLE region of the system with similar precision as indicated by the comparable standard deviations. This indicates that the enthalpic contribution to the activity coefficient is predominant and entropic contributions can be neglected.

  17. Development of water movement model as a module of moisture content simulation in static pile composting.

    Science.gov (United States)

    Seng, Bunrith; Kaneko, Hidehiro; Hirayama, Kimiaki; Katayama-Hirayama, Keiko

    2012-01-01

    This paper presents a mathematical model of vertical water movement and a performance evaluation of the model in static pile composting operated with neither air supply nor turning. The vertical moisture content (MC) model was developed with consideration of evaporation (internal and external evaporation), diffusion (liquid and vapour diffusion) and percolation, whereas additional water from substrate decomposition and irrigation was not taken into account. The evaporation term in the model was established on the basis of reference evaporation of the materials at known temperature, MC and relative humidity of the air. Diffusion of water vapour was estimated as functions of relative humidity and temperature, whereas diffusion of liquid water was empirically obtained from experiment by adopting Fick's law. Percolation was estimated by following Darcy's law. The model was applied to a column of composting wood chips with an initial MC of 60%. The simulation program was run for four weeks with calculation span of 1 s. The simulated results were in reasonably good agreement with the experimental results. Only a top layer (less than 20 cm) had a considerable MC reduction; the deeper layers were comparable to the initial MC, and the bottom layer was higher than the initial MC. This model is a useful tool to estimate the MC profile throughout the composting period, and could be incorporated into biodegradation kinetic simulation of composting.

  18. Molecular dynamics simulation of self-diffusion coefficients for liquid metals

    International Nuclear Information System (INIS)

    Ju Yuan-Yuan; Zhang Qing-Ming; Gong Zi-Zheng; Ji Guang-Fu

    2013-01-01

    The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes—Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. (atomic and molecular physics)

  19. Ab initio calculation of the electronic absorption spectrum of liquid water

    International Nuclear Information System (INIS)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-01-01

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase

  20. Binary, ternary and quaternary liquid-liquid equilibria in 1-butanol, oleic acid, water and n-heptane mixtures

    NARCIS (Netherlands)

    Winkelman, J. G. M.; Kraai, G. N.; Heeres, H. J.

    2009-01-01

    This work reports on liquid-liquid equilibria in the system 1-butanol, oleic acid, water and n-heptane used for biphasic, lipase catalysed esterifications. The literature was studied on the mutual solubility in binary systems of water and each of the organic components. Experimental results were

  1. Molecular dynamics study of solid-liquid heat transfer and passive liquid flow

    Science.gov (United States)

    Yesudasan Daisy, Sumith

    High heat flux removal is a challenging problem in boilers, electronics cooling, concentrated photovoltaic and other power conversion devices. Heat transfer by phase change is one of the most efficient mechanisms for removing heat from a solid surface. Futuristic electronic devices are expected to generate more than 1000 W/cm2 of heat. Despite the advancements in microscale and nanoscale manufacturing, the maximum passive heat flux removal has been 300 W/cm2 in pool boiling. Such limitations can be overcome by developing nanoscale thin-film evaporation based devices, which however require a better understanding of surface interactions and liquid vapor phase change process. Evaporation based passive flow is an inspiration from the transpiration process that happens in trees. If we can mimic this process and develop heat removal devices, then we can develop efficient cooling devices. The existing passive flow based cooling devices still needs improvement to meet the future demands. To improve the efficiency and capacity of these devices, we need to explore and quantify the passive flow happening at nanoscales. Experimental techniques have not advanced enough to study these fundamental phenomena at the nanoscale, an alternative method is to perform theoretical study at nanoscales. Molecular dynamics (MD) simulation is a widely accepted powerful tool for studying a range of fundamental and engineering problems. MD simulations can be utilized to study the passive flow mechanism and heat transfer due to it. To study passive flow using MD, apart from the conventional methods available in MD, we need to have methods to simulate the heat transfer between solid and liquid, local pressure, surface tension, density, temperature calculation methods, realistic boundary conditions, etc. Heat transfer between solid and fluids has been a challenging area in MD simulations, and has only been minimally explored (especially for a practical fluid like water). Conventionally, an

  2. Computer simulation of liquid crystals

    International Nuclear Information System (INIS)

    McBride, C.

    1999-01-01

    Molecular dynamics simulation performed on modern computer workstations provides a powerful tool for the investigation of the static and dynamic characteristics of liquid crystal phases. In this thesis molecular dynamics computer simulations have been performed for two model systems. Simulations of 4,4'-di-n-pentyl-bibicyclo[2.2.2]octane demonstrate the growth of a structurally ordered phase directly from an isotropic fluid. This is the first time that this has been achieved for an atomistic model. The results demonstrate a strong coupling between orientational ordering and molecular shape, but indicate that the coupling between molecular conformational changes and molecular reorientation is relatively weak. Simulations have also been performed for a hybrid Gay-Berne/Lennard-Jones model resulting in thermodynamically stable nematic and smectic phases. Frank elastic constants have been calculated for the nematic phase formed by the hybrid model through analysis of the fluctuations of the nematic director, giving results comparable with those found experimentally. Work presented in this thesis also describes the parameterization of the torsional potential of a fragment of a dimethyl siloxane polymer chain, disiloxane diol (HOMe 2 Si) 2 O, using ab initio quantum mechanical calculations. (author)

  3. Numerical simulations of microwave heating of liquids: enhancements using Krylov subspace methods

    Science.gov (United States)

    Lollchund, M. R.; Dookhitram, K.; Sunhaloo, M. S.; Boojhawon, R.

    2013-04-01

    In this paper, we compare the performances of three iterative solvers for large sparse linear systems arising in the numerical computations of incompressible Navier-Stokes (NS) equations. These equations are employed mainly in the simulation of microwave heating of liquids. The emphasis of this work is on the application of Krylov projection techniques such as Generalized Minimal Residual (GMRES) to solve the Pressure Poisson Equations that result from discretisation of the NS equations. The performance of the GMRES method is compared with the traditional Gauss-Seidel (GS) and point successive over relaxation (PSOR) techniques through their application to simulate the dynamics of water housed inside a vertical cylindrical vessel which is subjected to microwave radiation. It is found that as the mesh size increases, GMRES gives the fastest convergence rate in terms of computational times and number of iterations.

  4. Numerical simulations of microwave heating of liquids: enhancements using Krylov subspace methods

    International Nuclear Information System (INIS)

    Lollchund, M R; Dookhitram, K; Sunhaloo, M S; Boojhawon, R

    2013-01-01

    In this paper, we compare the performances of three iterative solvers for large sparse linear systems arising in the numerical computations of incompressible Navier-Stokes (NS) equations. These equations are employed mainly in the simulation of microwave heating of liquids. The emphasis of this work is on the application of Krylov projection techniques such as Generalized Minimal Residual (GMRES) to solve the Pressure Poisson Equations that result from discretisation of the NS equations. The performance of the GMRES method is compared with the traditional Gauss-Seidel (GS) and point successive over relaxation (PSOR) techniques through their application to simulate the dynamics of water housed inside a vertical cylindrical vessel which is subjected to microwave radiation. It is found that as the mesh size increases, GMRES gives the fastest convergence rate in terms of computational times and number of iterations.

  5. Can numerical simulations accurately predict hydrodynamic instabilities in liquid films?

    Science.gov (United States)

    Denner, Fabian; Charogiannis, Alexandros; Pradas, Marc; van Wachem, Berend G. M.; Markides, Christos N.; Kalliadasis, Serafim

    2014-11-01

    Understanding the dynamics of hydrodynamic instabilities in liquid film flows is an active field of research in fluid dynamics and non-linear science in general. Numerical simulations offer a powerful tool to study hydrodynamic instabilities in film flows and can provide deep insights into the underlying physical phenomena. However, the direct comparison of numerical results and experimental results is often hampered by several reasons. For instance, in numerical simulations the interface representation is problematic and the governing equations and boundary conditions may be oversimplified, whereas in experiments it is often difficult to extract accurate information on the fluid and its behavior, e.g. determine the fluid properties when the liquid contains particles for PIV measurements. In this contribution we present the latest results of our on-going, extensive study on hydrodynamic instabilities in liquid film flows, which includes direct numerical simulations, low-dimensional modelling as well as experiments. The major focus is on wave regimes, wave height and wave celerity as a function of Reynolds number and forcing frequency of a falling liquid film. Specific attention is paid to the differences in numerical and experimental results and the reasons for these differences. The authors are grateful to the EPSRC for their financial support (Grant EP/K008595/1).

  6. (Liquid + liquid) equilibrium of (dibutyl ether + methanol + water) at different temperatures

    International Nuclear Information System (INIS)

    Arce, Alberto; Rodriguez, Hector; Rodriguez, Oscar; Soto, Ana

    2005-01-01

    (Liquid + liquid) equilibrium data for the ternary system (dibutyl ether + methanol + water) were experimentally determined at T = (298.15, 308.15, and 318.15) K. The experimental results were correlated by means of the NRTL and UNIQUAC equations, the best results being achieved with the UNIQUAC equation, both for the individual correlations at each temperature and for the overall correlation considering all the three experimental data sets. The experimental tie-lines were also compared to the values predicted by the UNIFAC method

  7. Quaternary isobaric (vapor + liquid + liquid) equilibrium and (vapor + liquid) equilibrium for the system (water + ethanol + cyclohexane + heptane) at 101.3 kPa

    International Nuclear Information System (INIS)

    Pequenin, Ana; Asensi, Juan Carlos; Gomis, Vicente

    2011-01-01

    Highlights: → Water-ethanol-cyclohexane-heptane and water-cyclohexane-heptane isobaric VLLE. → Isobaric experimental data were determined at 101.3 kPa. → A dynamic recirculating still with an ultrasonic homogenizer was used. → The quaternary system does not present quaternary azeotropes. - Abstract: Experimental isobaric (vapor + liquid + liquid) and (vapor + liquid) equilibrium data for the ternary system {water (1) + cyclohexane (2) + heptane (3)} and the quaternary system {water (1) + ethanol (2) + cyclohexane (3) + heptane (4)} were measured at 101.3 kPa. An all-glass, dynamic recirculating still equipped with an ultrasonic homogenizer was used to determine the VLLE. The results obtained show that the system does not present quaternary azeotropes. The point-by-point method by Wisniak for testing the thermodynamic consistency of isobaric measurements was used to test the equilibrium data.

  8. Numerical simulation of gas-liquid two-phase flow and convective heat transfer in a micro tube

    International Nuclear Information System (INIS)

    Fukagata, Koji; Kasagi, Nobuhide; Ua-arayaporn, Poychat; Himeno, Takehiro

    2007-01-01

    Numerical simulation of an air and water two-phase flow in a 20 μm ID tube is carried out. A focus is laid upon the flow and heat transfer characteristics in bubble-train flows. An axisymmetric two-dimensional flow is assumed. The finite difference method is used to solve the governing equations, while the level set method is adopted for capturing the interface of gas and liquid. In each simulation, the mean pressure gradient and the wall heat flux are kept constant. The simulation is repeated under different conditions of pressure gradient and void fraction. The superficial Reynolds numbers of gas and liquid phases studied are 0.34-13 and 16-490, respectively, and the capillary number is 0.0087-0.27. Regardless of the flow conditions, the gas-phase velocity is found approximately 1.2 times higher than the liquid-phase velocity. This is in accordance with the Armand correlation valid for two-phase flows in macro-sized tubes. The two-phase friction coefficient is found to be scaled with the Reynolds number based on the effective viscosity of the Einstein type. The computed wall temperature distribution is qualitatively similar to that observed experimentally in a mini channel. The local Nusselt number beneath the bubble is found notably higher than that of single-phase flow

  9. Simulation of complete neutron scattering experiments: from model systems to liquid germanium

    International Nuclear Information System (INIS)

    Hugouvieux, V.

    2004-11-01

    In this thesis, both theoretical and experimental studies of liquids are done. Neutron scattering enables structural and dynamical properties of liquids to be investigated. On the theoretical side, molecular dynamics simulations are of great interest since they give positions and velocities of the atoms and the forces acting on each of them. They also enable spatial and temporal correlations to be computed and these quantities are also available from neutron scattering experiments. Consequently, the comparison can be made between results from molecular dynamics simulations and from neutron scattering experiments, in order to improve our understanding of the structure and dynamics of liquids. However, since extracting reliable data from a neutron scattering experiment is difficult, we propose to simulate the experiment as a whole, including both instrument and sample, in order to gain understanding and to evaluate the impact of the different parasitic contributions (absorption, multiple scattering associated with elastic and inelastic scattering, instrument resolution). This approach, in which the sample is described by its structure and dynamics as computed from molecular dynamics simulations, is presented and tested on isotropic model systems. Then liquid germanium is investigated by inelastic neutron scattering and both classical and ab initio molecular dynamics simulations. This enables us to simulate the experiment we performed and to evaluate the influence of the contributions from the instrument and from the sample on the detected signal. (author)

  10. Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Shilov, I.Y.; Rode, B.M. [Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria); Durov, V.A. [Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

    1999-02-01

    A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in detail, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a full structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  11. Small-scale experimental study of vaporization flux of liquid nitrogen released on water.

    Science.gov (United States)

    Gopalaswami, Nirupama; Olewski, Tomasz; Véchot, Luc N; Mannan, M Sam

    2015-10-30

    A small-scale experimental study was conducted using liquid nitrogen to investigate the convective heat transfer behavior of cryogenic liquids released on water. The experiment was performed by spilling five different amounts of liquid nitrogen at different release rates and initial water temperatures. The vaporization mass fluxes of liquid nitrogen were determined directly from the mass loss measured during the experiment. A variation of initial vaporization fluxes and a subsequent shift in heat transfer mechanism were observed with changes in initial water temperature. The initial vaporization fluxes were directly dependent on the liquid nitrogen spill rate. The heat flux from water to liquid nitrogen determined from experimental data was validated with two theoretical correlations for convective boiling. It was also observed from validation with correlations that liquid nitrogen was found to be predominantly in the film boiling regime. The substantial results provide a suitable procedure for predicting the heat flux from water to cryogenic liquids that is required for source term modeling. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Modeling and simulation of water flow on containment walls with inhomogeneous contact angle distribution

    International Nuclear Information System (INIS)

    Amend, Katharina; Klein, Markus

    2017-01-01

    The paper presents a three-dimensional numerical simulation for water running down inclined surfaces using OpenFOAM. This research project aims at developing a CFD model to describe the run down behavior of liquids and the resulting wash down of fission products on surfaces in the reactor containment. An empirical contact angle model with wetted history is introduced as well as a filtered randomized initial contact angle field. Simulation results are in good agreement with the experiments. Experimental Investigation on Passive.

  13. Modeling and simulation of water flow on containment walls with inhomogeneous contact angle distribution

    Energy Technology Data Exchange (ETDEWEB)

    Amend, Katharina; Klein, Markus [Univ. der Bundeswehr Muenchen, Neubiberg (Germany). Inst. for Numerical Methods in Aerospace Engineering

    2017-07-15

    The paper presents a three-dimensional numerical simulation for water running down inclined surfaces using OpenFOAM. This research project aims at developing a CFD model to describe the run down behavior of liquids and the resulting wash down of fission products on surfaces in the reactor containment. An empirical contact angle model with wetted history is introduced as well as a filtered randomized initial contact angle field. Simulation results are in good agreement with the experiments. Experimental Investigation on Passive.

  14. Molecular dynamics simulations of ultrathin water film confined between flat diamond plates

    Directory of Open Access Journals (Sweden)

    A.V. Khomenko

    2008-12-01

    Full Text Available Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules. Dynamical and equilibrium characteristics of the system for different values of the external load and shear force are investigated. An increase of the external load causes the transition of the film to a solidlike state. This is manifested in a decrease of the diffusion constant and in the ordering of the liquid molecules into quasidiscrete layers. For two-layer film under high loads, the molecules also become ordered parallel to the surfaces. Time dependencies of the friction force and the changes of its average value with the load are obtained. In general, the behaviour of the studied model is consistent with the experimental results obtained for simple liquids with spherical molecules.

  15. On the Fluctuations that Order and Frustrate Liquid Water

    Science.gov (United States)

    Limmer, David Tyler

    At ambient conditions, water sits close to phase coexistence with its crystal. More so than in many other materials, this fact is manifested in the fluctuations that maintain a large degree of local order in the liquid. These fluctuations and how they result in long-ranged order, or its absence, are emergent features of many interacting molecules. Their study therefore requires using the tools of statistical mechanics for their their systematic understanding. In this dissertation we develop such an understanding. In particular, we focus on collective behavior that emerges in liquid and solid water. At room temperatures, the thermophysical properties of water are quantified and rationalized with simple molecular models. A key feature of these models is the correct characterization of the competition between entropic forces of packing and the energetic preference for tetrahedral order. At cold temperatures, the properties of ice surfaces are studied with statistical field theory. The theory we develop for the long wavelength features of ice interfaces allows us to explain the existence of a premelting layer on the surface of ice and the stability of ice in confinement. In between these extremes, the dynamics of supercooled water are considered. A detailed theory for the early stages of coarsening is developed and used to explain the peculiar observation of a transient second liquid state of water. When coarsening dynamics are arrested, the result is the formation of a glassy states of water. We show that out-of-equilibrium the phase diagram for supercooled water exhibits a rich amount of structure, including a triple point between two glass phases of water and the liquid. At the end, we explore possible technological implications for the interplay between ordering and frustration in studies of water at metal interfaces.

  16. Deuterium exchange between liquid water and gaseous hydrogen

    International Nuclear Information System (INIS)

    Dave, S.M.; Ghosh, S.K.; Sadhukhan, H.K.

    1982-01-01

    The overall separation factors for the deuterium exchange between liquid water and gaseous hydrogen have been calculated over a wide range of temperature, pressure and deuterium concentrations. These data would be useful in the design and other considerations for heavy water production, based on hydrogen-water exchange. (author)

  17. Notre Dame Geothermal Ionic Liquids Research: Ionic Liquids for Utilization of Geothermal Energy

    Energy Technology Data Exchange (ETDEWEB)

    Brennecke, Joan F. [Univ. of Notre Dame, IN (United States)

    2017-03-07

    The goal of this project was to develop ionic liquids for two geothermal energy related applications. The first goal was to design ionic liquids as high temperature heat transfer fluids. We identified appropriate compounds based on both experiments and molecular simulations. We synthesized the new ILs, and measured their thermal stability, measured storage density, viscosity, and thermal conductivity. We found that the most promising compounds for this application are aminopyridinium bis(trifluoromethylsulfonyl)imide based ILs. We also performed some measurements of thermal stability of IL mixtures and used molecular simulations to better understand the thermal conductivity of nanofluids (i.e., mixtures of ILs and nanoparticles). We found that the mixtures do not follow ideal mixture theories and that the addition of nanoparticles to ILs may well have a beneficial influence on the thermal and transport properties of IL-based heat transfer fluids. The second goal was to use ionic liquids in geothermally driven absorption refrigeration systems. We performed copious thermodynamic measurements and modeling of ionic liquid/water systems, including modeling of the absorption refrigeration systems and the resulting coefficients of performance. We explored some IL/organic solvent mixtures as candidates for this application, both with experimentation and molecular simulations. We found that the COPs of all of the IL/water systems were higher than the conventional system – LiBr/H2O. Thus, IL/water systems appear very attractive for absorption refrigeration applications.

  18. Scattering data for modelling positron tracks in gaseous and liquid water

    International Nuclear Information System (INIS)

    Blanco, F; Roldán, A M; Krupa, K; García, G; McEachran, R P; Machacek, J R; Buckman, S J; Sullivan, J P; White, R D; Marjanović, S; Petrović, Z Lj; Brunger, M J; Chiari, L; Limão-Vieira, P

    2016-01-01

    We present in this study a self-consistent set of scattering cross sections for positron collisions with water molecules, in the energy range 0.1–10 000 eV, with the prime motivation being to provide data for modelling purposes. The structure of the database is based on a new model potential calculation, including interference terms, which provides differential and integral elastic as well as integral inelastic positron scattering cross sections for water molecules over the whole energy range considered here. Experimental and theoretical data available in the literature have been integrated into the database after a careful analysis of their uncertainties and their self-consistency. These data have been used as input parameters for a step-by-step Monte Carlo simulation procedure, providing valuable information on energy deposition, positron range, and the relative percentages of specific interactions (e.g. positronium formation, direct ionisation, electronic, vibrational and rotational excitations) in gaseous and liquid water. (paper)

  19. (Liquid + liquid) equilibrium of {water + phenol + (1-butanol, or 2-butanol, or tert-butanol)} systems

    International Nuclear Information System (INIS)

    Hadlich de Oliveira, Leonardo; Aznar, Martin

    2010-01-01

    (Liquid + liquid) equilibrium (LLE) and binodal curve data were determined for the systems (water + phenol + tert-butanol) at T = 298.15 K, (water + phenol + 2-butanol) and (water + phenol + 1-butanol) at T = 298.15 K and T = 313.15 K by the combined techniques of densimetry and refractometry. Type I curve (for tert-butanol) and Type II curves (for 1- and 2-butanol) were found. The data were correlated with the NRTL model and the parameters estimated present root mean square deviations below 2% for the system with tert-butanol and lower than 0.8% for the other systems.

  20. Studies of extractant molecules in solution and at liquid-liquid interfaces: structural and mechanistic aspects of synergy effects

    International Nuclear Information System (INIS)

    Baaden, Marc

    2000-01-01

    Molecular dynamics simulations reported herein provide new important insights into cation recognition and complexation in solution as well as liquid-liquid extraction, with a particular focus on the microscopic events taking place at the interface between two immiscible liquids. Preliminary studies concerned the representation of the trivalent rare earth cations La 3+ , Eu 3+ and Yb 3+ in force field simulations, probing structural and energetic features on an experimentally characterized model system based on substituted pyridine dicarboxamide ligands. Complexation of such cations by a novel calixarene derivative was investigated showing unexpected features, such as the position of the cation in the complex. Independent experimental studies published subsequently support these findings. Another part of the work is related to industrial liquid-liquid extraction systems using tri-n-butyl phosphate (TBP) as co-solvent, extractant, surfactant and synergist. We investigate 1) concentration effects simulating up to 60 TBP at a water/chloroform interface, 2) acidity using a neutral and ionic model of HNO 3 and 3) synergistic aspects of mixed TBP/calixarene extraction systems. These simulations provide the first microscopic insights into such issues. We finally addressed the topic of solute transfer across the water/chloroform interface. The potential of mean force for such a process has been calculated by both standard methods and novel approaches [fr

  1. Thermo-mechanical simulation of liquid-supported stretch blow molding

    International Nuclear Information System (INIS)

    Zimmer, J.; Stommel, M.

    2015-01-01

    Stretch blow molding is the well-established plastics forming method to produce Polyehtylene therephtalate (PET) bottles. An injection molded preform is heated up above the PET glass transition temperature (Tg∼85°C) and subsequently inflated by pressurized air into a closed cavity. In the follow-up filling process, the resulting bottle is filled with the final product. A recently developed modification of the process combines the blowing and filling stages by directly using the final liquid product to inflate the preform. In a previously published paper, a mechanical simulation and successful evaluation of this liquid-driven stretch blow molding process was presented. In this way, a realistic process parameter dependent simulation of the preform deformation throughout the forming process was enabled, whereas the preform temperature evolution during forming was neglected. However, the formability of the preform is highly reduced when the temperature sinks below Tg during forming. Experimental investigations show temperature-induced failure cases due to the fast heat transfer between hot preform and cold liquid. Therefore, in this paper, a process dependent simulation of the temperature evolution during processing to avoid preform failure is presented. For this purpose, the previously developed mechanical model is used to extract the time dependent thickness evolution. This information serves as input for the heat transfer simulation. The required material parameters are calibrated from preform cooling experiments recorded with an infrared-camera. Furthermore, the high deformation ratios during processing lead to strain induced crystallization. This exothermal reaction is included into the simulation by extracting data from preform measurements at different stages of deformation via Differential Scanning Calorimetry (DSC). Finally, the thermal simulation model is evaluated by free forming experiments, recorded by a high-speed infrared camera

  2. System Design Description Salt Well Liquid Pumping Dynamic Simulation

    International Nuclear Information System (INIS)

    HARMSEN, R.W.

    1999-01-01

    The Salt Well Liquid (SWL) Pumping Dynamic Simulation used by the single-shell tank (SST) Interim Stabilization Project is described. A graphical dynamic simulation predicts SWL removal from 29 SSTs using an exponential function and unique time constant for each SST. Increasing quarterly efficiencies are applied to adjust the pumping rates during fiscal year 2000

  3. In Situ Characterization of Boehmite Particles in Water Using Liquid SEM.

    Science.gov (United States)

    Yao, Juan; Arey, Bruce W; Yang, Li; Zhang, Fei; Komorek, Rachel; Chun, Jaehun; Yu, Xiao-Ying

    2017-09-27

    In situ imaging and elemental analysis of boehmite (AlOOH) particles in water is realized using the System for Analysis at the Liquid Vacuum Interface (SALVI) and Scanning Electron Microscopy (SEM). This paper describes the method and key steps in integrating the vacuum compatible SAVLI to SEM and obtaining secondary electron (SE) images of particles in liquid in high vacuum. Energy dispersive x-ray spectroscopy (EDX) is used to obtain elemental analysis of particles in liquid and control samples including deionized (DI) water only and an empty channel as well. Synthesized boehmite (AlOOH) particles suspended in liquid are used as a model in the liquid SEM illustration. The results demonstrate that the particles can be imaged in the SE mode with good resolution (i.e., 400 nm). The AlOOH EDX spectrum shows significant signal from the aluminum (Al) when compared with the DI water and the empty channel control. In situ liquid SEM is a powerful technique to study particles in liquid with many exciting applications. This procedure aims to provide technical know-how in order to conduct liquid SEM imaging and EDX analysis using SALVI and to reduce potential pitfalls when using this approach.

  4. A technique to simulate a tube break in a high-pressure gas/cooling water heat exchanger - HTR2008-58161

    International Nuclear Information System (INIS)

    Antwerpen, H. J. V.; Mulder, E. J.

    2008-01-01

    The gas cycles of most High Temperature Gas-Cooled Reactors (HTR's) reject heat to water at some stage. In the helium/water heat exchangers of HTR's with direct Brayton cycles, the helium is usually at a much higher pressure than the water. If the pressure boundary between the helium and the water fails inside the heat exchanger. the effect on the rest of the water system has to be established in order to do a proper system design. This can be done most efficiently by using a system simulation code, however, very few system simulation codes has the capability to do gas/liquid interface tracking as required for this problem. This study describes a calculation method with which a gas/liquid heat exchanger tube rupture can be calculated in a simulation code without interface tracking. The course of events after tube rupture is described and appropriate calculation models derived. A mathematical model for a pressure relief valve (PRV) was also created. The calculation models were implemented in the system simulation software Flownex and used to study a tube rupture on a 5000 kPa helium/water heat exchanger. The assembled calculation network solved stable and within reasonable time. The simulation provided insight into the course of events following the tube break. It was shown that the acceleration of water out of the helium cooler, by choked-flow helium, caused the main pressure pulses during the event. The maximum pressure in the water loop occurs on the opposite side of the helium cooler due to constructive interference of the initial pressure wave with itself. It was also shown that by changing only pipe lengths, the system could become prone to severe oscillations after a tube rupture event. (authors)

  5. Diffusion in Liquids : Equilibrium Molecular Simulations and Predictive Engineering Models

    NARCIS (Netherlands)

    Liu, X.

    2013-01-01

    The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD) simulations. Diffusion plays an important role in mass transport processes. In binary systems, mass transfer processes have been studied extensively using both experiments and molecular simulations.

  6. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    International Nuclear Information System (INIS)

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-01-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance

  7. Ionic Liquid Dispersive Liquid-Liquid Microextraction Method for the Determination of Irinotecan, an Anticancer Drug, in Water and Urine Samples Using UV-Vis Spectrophotometry.

    Science.gov (United States)

    Uysal, Deniz; Karadaş, Cennet; Kara, Derya

    2017-05-01

    A new, simple, efficient, and environmentally friendly ionic liquid dispersive liquid-liquid microextraction method was developed for the determination of irinotecan, an anticancer drug, in water and urine samples using UV-Vis spectrophotometry. The ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate was used as the extraction solvent, and ethanol was used as the disperser solvent. The main parameters affecting the extraction efficiency, including sample pH, volume of the ionic liquid, choice of the dispersive solvent and its volume, concentration of NaCl, and extraction and centrifugation times, were investigated and optimized. The effect of interfering species on the recovery of irinotecan was also examined. Under optimal conditions, the LOD (3σ) was 48.7 μg/L without any preconcentration. Because the urine sample was diluted 10-fold, the LOD for urine would be 487 μg/L. However, this could be improved 16-fold if preconcentration using a 40 mL aliquot of the sample is used. The proposed method was successfully applied to the determination of irinotecan in tap water, river water, and urine samples spiked with 10.20 mg/L for the water samples and 8.32 mg/L for the urine sample. The average recovery values of irinotecan determined were 99.1% for tap water, 109.4% for river water, and 96.1% for urine.

  8. Computer simulation of confined liquid crystal dynamics

    International Nuclear Information System (INIS)

    Webster, R.E.

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  9. Isobaric vapor-liquid equilibria for the extractive distillation of 2-propanol + water mixtures using 1-ethyl-3-methylimidazolium dicyanamide ionic liquid

    International Nuclear Information System (INIS)

    Orchillés, A. Vicent; Miguel, Pablo J.; González-Alfaro, Vicenta; Llopis, Francisco J.; Vercher, Ernesto; Martínez-Andreu, Antoni

    2017-01-01

    Highlights: • VLE of binary and ternary systems of 2-propanol, water and [emim][DCA] at 100 kPa. • The e-NRTL model fits the VLE data of 2-propanol + water + [emim][DCA] system. • [emim][DCA] breaks the 2-propanol + water azeotrope at an IL mole fraction >0.085. - Abstract: Isobaric vapor–liquid equilibria for the binary systems 2-propanol + water, 2-propanol + 1-ethyl-3-methylimidazolium dicyanamide ([emim][DCA]), and water + [emim][DCA] as well as the vapor–liquid equilibria for the 2-propanol + water + [emim][DCA] ternary system have been obtained at 100 kPa using a recirculating still. The electrolyte nonrandom two-liquid (e-NRTL) model was used for fitting successfully the experimental data. The effect of [emim][DCA] on the 2-propanol + water system has been compared with that produced by other ionic liquids reported in the literature. From the results, [emim][DCA] appears as a good entrainer for the extractive distillation of this solvent mixture, causing the azeotrope to disappear at 100 kPa when the ionic liquid mole fraction is greater than 0.085.

  10. Studies of urea geometry by means of ab initio methods and computer simulations of liquids

    OpenAIRE

    Cirino, José Jair Vianna; Bertran, Celso Aparecido

    2002-01-01

    A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitud...

  11. Water detritiation: better catalysts for liquid phase catalytic exchange

    International Nuclear Information System (INIS)

    Braet, J.

    2005-01-01

    Fusion reactors are our hope for a clean nuclear energy. But as they shall handle huge amounts of tritium, 1.5 10 19 Bq GWth -1 a -1 or about 50 000 times more tritium than light water fission reactors, they need detritiation. Most tritium losses can be trapped as or can easily be transformed into tritiated water. Water detritiation is preferably based on the multiplication of the large equilibrium isotope effect during the exchange reaction of tritium between hydrogen gas and liquid water in a counter current trickle bed reactor. Such LPCE (Liquid Phase Catalytic Exchange) requires an efficient hydrophobic catalyst. SCK-CEN invented and developed such a catalyst in the past. In combination with an appropriate packing, different batches of this catalyst performed very well during years of extensive testing, allowing to develop the ELEX process for water detritiation at inland reprocessing plants. The main objectives of this study were to reproduce and possibly improve the SCK-CEN catalyst for tritium exchange between hydrogen and liquid water; and to demonstrate the high overall exchange rate and thus high detritiation factors that can be realized with it in a small and simple LPCE column under typical but conservative operating conditions

  12. Investigation of the Extinguishing Features for Liquid Fuels and Organic Flammable Liquids Atomized by a Water Flow

    Directory of Open Access Journals (Sweden)

    Voytkov Ivan V.

    2016-01-01

    Full Text Available The processes of heat and mass transfer were investigated experimentally while moving and evaporating the atomized water flow in high-temperature combustion products of typical liquid fuels and organic flammable liquids: gasoline, kerosene, acetone, crude oil, industrial alcohol. We determined typical periods of liquid extinguishing by an atomized water flow of various dispersability. Data of the discharge of extinguishing medium corresponding to various parameters of atomization and duration of using the atomization devices was presented. It is shown that Um≈3.5 m/s is a minimal outflow velocity of droplets during moving while passing the distance of 1m in the high-temperature gas medium to stop the combustion of organic liquids.

  13. Separation of ethanol and water by extractive distillation with salt and solvent as entrainer: process simulation

    OpenAIRE

    Gil, I. D.; Uyazán, A. M.; Aguilar, J. L.; Rodríguez, G.; Caicedo, L. A.

    2008-01-01

    The aim of this work is to simulate and analyze an extractive distillation process for azeotropic ethanol dehydration with ethylene glycol and calcium chloride mixture as entrainer. The work was developed with Aspen Plus® simulator version 11.1. Calculation of the activity coefficients employed to describe vapor liquid equilibrium of ethanol - water - ethylene glycol - calcium chloride system was done with the NRTL-E equation and they were validated with experimental data. The dehydration pro...

  14. Network simulation of nonstationary ionic transport through liquid junctions

    International Nuclear Information System (INIS)

    Castilla, J.; Horno, J.

    1993-01-01

    Nonstationary ionic transport across the liquid junctions has been studied using Network Thermodynamics. A network model for the time-dependent Nernst-Plack-Poisson system of equation is proposed. With this network model and the electrical circuit simulation program PSPICE, the concentrations, charge density, and electrical potentials, at short times, have been simulated for the binary system NaCl/NaCl. (Author) 13 refs

  15. Study and modeling of the evolution of gas-liquid partitioning of hydrogen sulfide in model solutions simulating winemaking fermentations.

    Science.gov (United States)

    Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

    2015-04-01

    The knowledge of gas-liquid partitioning of aroma compounds during winemaking fermentation could allow optimization of fermentation management, maximizing concentrations of positive markers of aroma and minimizing formation of molecules, such as hydrogen sulfide (H2S), responsible for defects. In this study, the effect of the main fermentation parameters on the gas-liquid partition coefficients (Ki) of H2S was assessed. The Ki for this highly volatile sulfur compound was measured in water by an original semistatic method developed in this work for the determination of gas-liquid partitioning. This novel method was validated and then used to determine the Ki of H2S in synthetic media simulating must, fermenting musts at various steps of the fermentation process, and wine. Ki values were found to be mainly dependent on the temperature but also varied with the composition of the medium, especially with the glucose concentration. Finally, a model was developed to quantify the gas-liquid partitioning of H2S in synthetic media simulating must to wine. This model allowed a very accurate prediction of the partition coefficient of H2S: the difference between observed and predicted values never exceeded 4%.

  16. Determination of Pb2+ metal ion level in liquid waste from adsorption process by combination adsorbent of rice husk and water hyacinth charcoal using solid-phase spectrophotometry (sps)

    Science.gov (United States)

    Saputro, S.; Masykuri, M.; Mahardiani, L.; Hidayah, AN

    2018-03-01

    This research are to find out the influence of adsorbent composition between rice husk and water hyacinth in decreasing of Pb2+ ion in simulation liquid waste; the optimumcomposition of combination adsorbent of rice husk and water hyacinth charcoal on Pb2+ ion adsorption; and theeffectivenessof SPS as a method to determine the decreasing level of Pb2+ ion in simulation liquid waste by combination adsorbent of rice husk and water hyacinth charcoal in µg/L level. Rice husk and water hyacinth carbonization using muffle furnace at 350°C for 1 hour. Rice husk charcoal activation in a 2 N NaOH solution and water hyacinth charcoal activated in a 5 M HCl solution. Contacting the combination adsorbent of rice husk and water hyacinth charcoal with a Pb2+ solution with variation of mass composition, 1:0 ; 0:1 ; 1:1 ; 1:2 and 2:1. Analysis of the Pb2+ ion level using SPS method. Characterization of rice husk and water hyacinth charcoal using the FTIR. The results showed that the combination adsorbent composition of rice husk and water hyacinth charcoal have an impact on decreasing Pb2+ ion level. The optimum composition of combination adsorbent of rice husk and water hyacinth charcoal on the adsorption Pb2+ ion is 1:2. SPS is an effective method to determine the decreasing Pb2+ ion in simulation liquid waste from the adsorption process by combination adsorbent of rice husk and water hyacinth in µg/L, with Limit of Detection (LOD) was 0,06 µg/L.

  17. Microwave-assisted liquid-liquid microextraction based on solidification of ionic liquid for the determination of sulfonamides in environmental water samples.

    Science.gov (United States)

    Song, Ying; Wu, Lijie; Lu, Chunmei; Li, Na; Hu, Mingzhu; Wang, Ziming

    2014-12-01

    An easy, quick, and green method, microwave-assisted liquid-liquid microextraction based on solidification of ionic liquid, was first developed and applied to the extraction of sulfonamides in environmental water samples. 1-Ethy-3-methylimidazolium hexafluorophosphate, which is a solid-state ionic liquid at room temperature, was used as extraction solvent in the present method. After microwave irradiation for 90 s, the solid-state ionic liquid was melted into liquid phase and used to finish the extraction of the analytes. The ionic liquid and sample matrix can be separated by freezing and centrifuging. Several experimental parameters, including amount of extraction solvent, microwave power and irradiation time, pH of sample solution, and ionic strength, were investigated and optimized. Under the optimum experimental conditions, good linearity was observed in the range of 2.00-400.00 μg/L with the correlation coefficients ranging from 0.9995 to 0.9999. The limits of detection for sulfathiazole, sulfachlorpyridazine, sulfamethoxazole, and sulfaphenazole were 0.39, 0.33, 0.62, and 0.85 μg/L, respectively. When the present method was applied to the analysis of environmental water samples, the recoveries of the analytes ranged from 75.09 to 115.78% and relative standard deviations were lower than 11.89%. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Computer simulation of confined liquid crystal dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R.E

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  19. An Advanced, Interactive, High-Performance Liquid Chromatography Simulator and Instructor Resources

    Science.gov (United States)

    Boswell, Paul G.; Stoll, Dwight R.; Carr, Peter W.; Nagel, Megan L.; Vitha, Mark F.; Mabbott, Gary A.

    2013-01-01

    High-performance liquid chromatography (HPLC) simulation software has long been recognized as an effective educational tool, yet many of the existing HPLC simulators are either too expensive, outdated, or lack many important features necessary to make them widely useful for educational purposes. Here, a free, open-source HPLC simulator is…

  20. Investigation of a separation process involving liquid-water-coal systems

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Jr, D V; Burry, W

    1987-01-01

    A liquid-liquid-solid separation procedure wherein a water-oil-coal-mineral matter slurry is allowed to come to equilibrium through mechanical agitation has for many years been applied to the separation of coal from mineral matter. The product is a black cottage cheese-like mass of agglomerated coal particles and oil suspended in the excess water which supports the dispersed mineral matter particles. A liquid bridge model which was proposed by earlier investigators is reviewed critically and used to estimate the free energy per unit area of the separation of coals of different ranks. Observations of the kinetics of the process suggest that the simple liquid bridge model is insufficient, probably due to the heterogeneous surfaces of the coal. An alternative model is proposed. 14 references.

  1. Angle-resolved photoemission spectroscopy of liquid water at 29.5 eV.

    Science.gov (United States)

    Nishitani, Junichi; West, Christopher W; Suzuki, Toshinori

    2017-07-01

    Angle-resolved photoemission spectroscopy of liquid water was performed using extreme ultraviolet radiation at 29.5 eV and a time-of-flight photoelectron spectrometer. SiC/Mg coated mirrors were employed to select the single-order 19th harmonic from laser high harmonics, which provided a constant photon flux for different laser polarizations. The instrument was tested by measuring photoemission anisotropy for rare gases and water molecules and applied to a microjet of an aqueous NaI solution. The solute concentration was adjusted to eliminate an electric field gradient around the microjet. The observed photoelectron spectra were analyzed considering contributions from liquid water, water vapor, and an isotropic background. The anisotropy parameters of the valence bands (1 b 1 , 3 a 1 , and 1 b 2 ) of liquid water are considerably smaller than those of gaseous water, which is primarily attributed to electron scattering in liquid water.

  2. Direct numerical simulation of 3D particle motion in an evaporating liquid film

    International Nuclear Information System (INIS)

    Hwang, Ho Chan; Son, Gi Hun

    2016-01-01

    A direct numerical simulation method is developed for 3D particle motion in liquid film evaporation. The liquid-gas and fluid-solid interfaces are tracked by a sharp-interface Level-set (LS) method, which includes the effects of evaporation, contact line and solid particles. The LS method is validated through simulation of the interaction between two particles falling in a single-phase fluid. The LS based DNS method is applied to computation of the particle motion in liquid film evaporation to investigate the particle-interface and particle-particle interactions

  3. Roles of water in protein structure and function studied by molecular liquid theory.

    Science.gov (United States)

    Imai, Takashi

    2009-01-01

    The roles of water in the structure and function of proteins have not been completely elucidated. Although molecular simulation has been widely used for the investigation of protein structure and function, it is not always useful for elucidating the roles of water because the effect of water ranges from atomic to thermodynamic level. The three-dimensional reference interaction site model (3D-RISM) theory, which is a statistical-mechanical theory of molecular liquids, can yield the solvation structure at the atomic level and calculate the thermodynamic quantities from the intermolecular potentials. In the last few years, the author and coworkers have succeeded in applying the 3D-RISM theory to protein aqueous solution systems and demonstrated that the theory is useful for investigating the roles of water. This article reviews some of the recent applications and findings, which are concerned with molecular recognition by protein, protein folding, and the partial molar volume of protein which is related to the pressure effect on protein.

  4. Raman Thermometry Measurements of Free Evaporation from Liquid Water Droplets

    International Nuclear Information System (INIS)

    Smith, Jared D.; Cappa, Christopher D.; Drisdell, Walter S.; Cohen, Ronald C.; Saykally, Richard J.

    2006-01-01

    Recent theoretical and experimental studies of evaporation have suggested that on average, molecules in the higher-energy tail of the Boltzmann distribution are more readily transferred into the vapor during evaporation. To test these conclusions, the evaporative cooling rates of a droplet train of liquid water injected into vacuum have been studied via Raman thermometry. The resulting cooling rates are fit to an evaporative cooling model based on Knudsen's maximum rate of evaporation, in which we explicitly account for surface cooling. We have determined that the value of the evaporation coefficient (γ e ) of liquid water is 0.62 ± 0.09, confirming that a rate-limiting barrier impedes the evaporation rate. Such insight will facilitate the formulation of a microscopic mechanism for the evaporation of liquid water

  5. Measurements and modeling of quaternary (liquid + liquid) equilibria for mixtures of (methanol or ethanol + water + toluene + n-dodecane)

    International Nuclear Information System (INIS)

    Mohammad Doulabi, F.S.; Mohsen-Nia, M.; Modarress, H.

    2006-01-01

    The extraction of aromatic compound toluene from alkane, dodecane, by mixed solvents (water + methanol) (water + ethanol) and (methanol + ethanol) have been studied by (liquid + liquid) equilibrium (LLE) measurements at three temperatures (298.15, 303.15, and 313.15) K and ambient pressure. The compositions of liquid phases at equilibrium were determined by gas liquid chromatography. The experimental tie-line data for three quaternary mixtures of {(water + methanol) + toluene + dodecane}, {(water + ethanol) + toluene + dodecane}, and {(methanol + ethanol) + toluene + dodecane} are presented. The experimental quaternary LLE data have been satisfactorily correlated by using the UNIQUAC and NRTL activity coefficient models. The parameters of the models have been evaluated and presented. The tie-line data of the studied quaternary mixtures also were correlated using the Hand method. The partition coefficients and the selectivity factor of solvent are calculated and compared for the three mixed solvents. The comparisons indicate that the selectivity factor for mixed solvent (methanol + ethanol) is higher than the other two mixed solvents at the three studied temperatures. However, considering the temperature variations of partition coefficients of toluene in two liquid phases at equilibrium, an optimum temperature may be obtained for an efficient extraction of toluene from dodecane by the mixed solvents

  6. Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

    International Nuclear Information System (INIS)

    Milosevic, Miran; Hendriks, Ilse; Smits, Ralph E.R.; Schuur, Boelo; Haan, André B. de

    2013-01-01

    Highlights: • Literature data from various sources was validated experimentally. • Ternary and quaternary (liquid + liquid) systems were successfully described with the NRTL model. • Some deflection at higher HCl concentrations between model and data. • Additional data verification proved correctness of the literature data. -- Abstract: Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl 3 , ether, acid and water) are not available in the literature. In this paper, the development of an equilibrium description applying the NRTL-model is presented, including experimental validation and fitting of the NRTL-parameters on the validated data. Equilibrium experiments were performed for the ternary systems (water + HCl + DiPE) and (water + FeCl 3 + DiPE) and the obtained data is in good agreement with the results from Maljkovic et al.[37] and Cambell et al.[39]. Experimental data of the quaternary system is taken from Maljkovic et al.[37]. The obtained binary interaction parameters to describe the (liquid + liquid) quaternary system (water + FeCl 3 + HCl + DiPE) and the constituting ternaries by the NRTL model are presented. Model predictions are in good agreement with the experimental data

  7. Large Eddy and Interface Simulation (LEIS) of liquid entrainment in turbulent stratified flow

    International Nuclear Information System (INIS)

    Gulati, S.; Buongiorno, J.; Lakehal, D.

    2011-01-01

    Dryout of the liquid film on the fuel rods in BWR fuel assemblies leads to an abrupt decrease in heat transfer coefficient and can result in fuel failure. The process of mechanical mass transfer from the continuous liquid field into the continuous vapor field along the liquid-vapor interface is called entrainment and is the dominant depletion mechanism for the liquid film in annular flow. Using interface tracking methods combined with a Large Eddy Simulation approach, implemented in the Computational Multi-Fluid Dynamics (CMFD) code TransAT®, we are studying entrainment phenomena in BWR fuel assemblies. In this paper we report on the CMFD simulation approaches and the current validation effort for the code. (author)

  8. Vortex-assisted liquid-liquid microextraction for the rapid screening of short-chain chlorinated paraffins in water.

    Science.gov (United States)

    Chang, Chia-Yu; Chung, Wu-Hsun; Ding, Wang-Hsien

    2016-01-01

    The rapid screening of trace levels of short-chain chlorinated paraffins in various aqueous samples was performed by a simple and reliable procedure based on vortex-assisted liquid-liquid microextraction combined with gas chromatography and electron capture negative ionization mass spectrometry. The optimal vortex-assisted liquid-liquid microextraction conditions for 20 mL water sample were as follows: extractant 400 μL of dichloromethane; vortex extraction time of 1 min at 2500 × g; centrifugation of 3 min at 5000 × g; and no ionic strength adjustment. Under the optimum conditions, the limit of quantitation was 0.05 μg/L. Precision, as indicated by relative standard deviations, was less than 9% for both intra- and inter-day analysis. Accuracy, expressed as the mean extraction recovery, was above 91%. The vortex-assisted liquid-liquid microextraction with gas chromatography and electron capture negative ionization mass spectrometry method was successfully applied to quantitatively extract short-chain chlorinated paraffins from samples of river water and the effluent of a wastewater treatment plant, and the concentrations ranged from 0.8 to 1.6 μg/L. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Liquid-liquid equilibria for binary and ternary systems containing glycols, aromatic hydrocarbons, and water: Experimental measurements and modeling with the CPA EoS

    DEFF Research Database (Denmark)

    Folas, Georgios; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2006-01-01

    Liquid-liquid equilibrium data of four binary glycol + aromatic hydrocarbon systems and three ternary systems containing water have been measured at atmospheric pressure. The measured systems are monoethylene glycol (MEG) + benzene or toluene, triethylene glycol (TEG) + benzene or toluene, MEG...... + water + benzene, MEG + water + toluene, and TEG + water + toluene. The binary systems are correlated with the Cubic-Plus-Association (CPA) equation of state while the ternary systems are predicted from interaction parameters obtained from the binary systems. Very satisfactory liquid-liquid equilibrium...... correlations are obtained for the binary systems using temperature-independent interaction parameters, while adequate predictions are achieved for multicomponent water + glycol + aromatic hydrocarbons systems when accounting for the solvation between the aromatic hydrocarbons and glycols or water....

  10. (Liquid + liquid) equilibria of four alcohol–water systems containing 1,8-cineole at T = 298.15 K

    International Nuclear Information System (INIS)

    Li, Hengde; Feng, Zhangni; Wan, Li; Huang, Cheng; Zhang, Tianfei; Fang, Yanxiong

    2016-01-01

    Graphical abstract: (Liquid + liquid) equilibria of C_1–C_4 alcohol–water systems containing 1,8-cineole are presented. Distribution ratios of alcohol in the mixtures are examined. The immiscible region of the LLE systems is evaluated and discussed. - Highlights: • Ternary (liquid + liquid) equilibria containing 1,8-cineole are presented. • Distribution ratios of C_1–C_4 alcohol in the mixtures are examined. • The LLE values were correlated using the NRTL and UNIQUAC models. - Abstract: As an eco-friendly compound from essential oils, 1,8-cineole (cineole, eucalyptol) has the potential to replace the ozone depleting industrial solvents. This paper presents experimental (liquid + liquid) equilibrium (LLE) data for four alcohol–water systems containing 1,8-cineole. To evaluate the phase equilibrium properties of 1,8-cineole in aqueous alcohol mixtures, LLE values for the ternary systems (water + methanol or ethanol or 1-propanol or 1-butanol + 1,8-cineole) were determined with a tie-line method at T = 298.15 K under atmospheric pressure. The well-known Hand, Bachman and Othmer–Tobias equations were used to test the reliability of the experimental results. The binodal curves and distribution ratios of alcohol in the mixtures are shown and discussed. The experimental LLE values were satisfactorily correlated by the NRTL and UNIQUAC models.

  11. Selective extraction of emerging contaminants from water samples by dispersive liquid-liquid microextraction using functionalized ionic liquids.

    Science.gov (United States)

    Yao, Cong; Li, Tianhao; Twu, Pamela; Pitner, William R; Anderson, Jared L

    2011-03-25

    Functionalized ionic liquids containing the tris(pentafluoroethyl)trifluorophosphate (FAP) anion were used as extraction solvents in dispersive liquid-liquid microextraction (DLLME) for the extraction of 14 emerging contaminants from water samples. The extraction efficiencies and selectivities were compared to those of an in situ IL DLLME method which uses an in situ metathesis reaction to exchange 1-butyl-3-methylimidazolium chloride (BMIM-Cl) to 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide (BMIM-NTf(2)). Compounds containing tertiary amine functionality were extracted with high selectivity and sensitivity by the 1-(6-amino-hexyl)-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate (HNH(2)MPL-FAP) IL compared to other FAP-based ILs and the BMIM-NTf(2) IL. On the other hand, polar or acidic compounds without amine groups exhibited higher enrichment factors using the BMIM-NTf(2) IL. The detection limits for the studied analytes varied from 0.1 to 55.1 μg/L using the traditional IL DLLME method with the HNH(2)MPL-FAP IL as extraction solvent, and from 0.1 to 55.8 μg/L using in situ IL DLLME method with BMIM-Cl+LiNTf(2) as extraction solvent. A 93-fold decrease in the detection limit of caffeine was observed when using the HNH(2)MPL-FAP IL compared to that obtained using in situ IL DLLME method. Real water samples including tap water and creek water were analyzed with both IL DLLME methods and yielded recoveries ranging from 91% to 110%. Copyright © 2011 Elsevier B.V. All rights reserved.

  12. Molecular dynamics simulations of liquid crystals at interfaces

    International Nuclear Information System (INIS)

    Shield, Mark

    2002-01-01

    Molecular dynamics simulations of an atomistic model of 4-n-octyl-4'-cyanobiphenyl (8CB) were performed for thin films of 8CB on solid substrates (a pseudopotential representation of the molecular topography of the (100) crystal surface of polyethylene (PE), a highly ordered atomistic model of a pseudo-crystalline PE surface and an atomistic model of a partially orientated film of PE), free standing thin films of 8CB and 8CB droplets in a hexagonal pit. The systems showed strong homeotropic anchoring at the free volume interface and planar anchoring at the solid interface whose strength was dependent upon the surface present. The free volume interface also demonstrated weak signs of smectic wetting of the bulk. Simulations of thin free standing films of liquid crystals showed the ordered nature of the liquid crystals at the two free volume interfaces can be adopted by the region of liquid crystal molecules between the homeotropic layer at each interface only if there is a certain number of liquid crystal molecules present. The perpendicular anchoring imposed by the free volume interface and the solid interface for the thin films on the solid substrates resulted in some evidence for the liquid crystal director undergoing a continual rotation at low temperatures and a definite discontinuous change at higher temperatures. The liquid crystal alignment imparted by these substrates was found to depend upon the topography of the surface and not the direction of the polymer chains in the substrate. The liquid crystal was found to order via an epitaxy-like mechanism. The perpendicular anchoring results in a drop in the order - disorder transition temperature for the molecules in the region between the homeotropic layer at the free volume interface and the planar layers at the solid interface. An increase in the size of this region does not alter the transition temperature. The shape of the liquid crystal molecules is dependent upon the degree of order and thus the nematic

  13. Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Ottosson, Niklas [Department of Physics, Uppsala University, SE-75121 Uppsala (Sweden); Faubel, Manfred [Max-Planck-Institut fuer Dynamik und Selbstorganisation, Bunsenstrasse 10, D-37073 Goettingen (Germany); Bradforth, Stephen E. [Department of Chemistry, University of Southern California, Los Angeles, CA 90089 (United States); Jungwirth, Pavel [Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, and Center for Biomolecules and Complex Molecular Systems, Flemingovo nam. 2, 16610 Prague 6 (Czech Republic); Winter, Bernd, E-mail: winter@bessy.d [Helmholtz-Zentrum Berlin fuer Materialien und Energie, and BESSY, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Max-Born-Institut, Max-Born-Strasse 2A, D-12489 Berlin (Germany)

    2010-03-15

    Photoelectron (PE) spectroscopy measurements from liquid water and from a 4 m NaI aqueous solution are performed using a liquid microjet in combination with soft X-ray synchrotron radiation. From the oxygen 1s PE signal intensity from liquid water, measured as a function of photon energy (up to 1500 eV), we quantitatively determine relative electron inelastic effective attenuation lengths (EAL) for (photo)electron kinetic energies in the 70-900 eV range. In order to determine the absolute electron escape depths a calibration point is needed, which is not directly accessible by experiment. This information can instead be indirectly derived by comparing PE experiments and molecular dynamics (MD) simulations of an aqueous solution interface where density profiles of water, anions, and cations are distinctively different. We have chosen sodium iodide in water because iodide has a considerable propensity for the solution surface, whereas the sodium cation is repelled from the surface. By measuring the intensities of photoelectrons emitted from different orbitals of different symmetries from each aqueous ion we also evaluate whether gas-phase ionization cross sections and asymmetry parameters can describe the photoemission from ions at and near the aqueous solution/vapor interface. We show that gas-phase data reproduce surprisingly well the experimental observations for hydrated ions as long as the photon energy is sufficiently far above the ionization threshold. Electrons detected at the higher photon energies originate predominantly from deeper layers, suggesting that bulk-solution electron elastic scattering is relatively weak.

  14. Angle-resolved photoemission spectroscopy of liquid water at 29.5 eV

    Directory of Open Access Journals (Sweden)

    Junichi Nishitani

    2017-07-01

    Full Text Available Angle-resolved photoemission spectroscopy of liquid water was performed using extreme ultraviolet radiation at 29.5 eV and a time-of-flight photoelectron spectrometer. SiC/Mg coated mirrors were employed to select the single-order 19th harmonic from laser high harmonics, which provided a constant photon flux for different laser polarizations. The instrument was tested by measuring photoemission anisotropy for rare gases and water molecules and applied to a microjet of an aqueous NaI solution. The solute concentration was adjusted to eliminate an electric field gradient around the microjet. The observed photoelectron spectra were analyzed considering contributions from liquid water, water vapor, and an isotropic background. The anisotropy parameters of the valence bands (1b1, 3a1, and 1b2 of liquid water are considerably smaller than those of gaseous water, which is primarily attributed to electron scattering in liquid water.

  15. Distribution of aquifers, liquid-waste impoundments, and municipal water-supply sources, Massachusetts

    Science.gov (United States)

    Delaney, David F.; Maevsky, Anthony

    1980-01-01

    Impoundments of liquid waste are potential sources of ground-water contamination in Massachusetts. The map report, at a scale of 1 inch equals 4 miles, shows the idstribution of aquifers and the locations of municipal water-supply sources and known liquid-waste impoundments. Ground water, an important source of municipal water supply, is produced from shallow sand and gravel aquifers that are generally unconfined, less than 200 feet thick, and yield less than 2,000 gallons per minute to individual wells. These aquifers commonly occupy lowlands and stream valleys and are most extensive in eastern Massachusetts. Surface impoundments of liquid waste are commonly located over these aquifers. These impoundments may leak and allow waste to infiltrate underlying aquifers and alter their water quality. (USGS)

  16. Interfacial transport phenomena and stability in liquid-metal/water systems: scaling considerations

    International Nuclear Information System (INIS)

    Abdulla, S.; Liu, X.; Anderson, M.; Bonazza, R.; Corradini, M.; Cho, D.

    2001-01-01

    One concept being considered for steam generation in innovative nuclear reactor applications, involves water coming into direct contact with a circulating molten metal. The vigorous agitation of the two fluids, the direct liquid-liquid contact and the consequent large interfacial area give rise to very high heat transfer coefficients and rapid steam generation. For an optimum design of such direct contact heat exchange and vaporization systems, detailed knowledge is necessary of the various flow regimes, interfacial transport phenomena, heat transfer and operational stability. In this paper we describe current results from the first year of this research that studies the transport phenomena involved with the injection of water into molten metals (e.g., lead alloys). In particular, this work discusses scaling considerations related to direct contact heat exchange, our experimental plans for investigation and a test plan for the important experimental parameters; i.e., the water and liquid metal mass flow rates, the liquid metal pool temperature and the ambient pressure of the direct contact heat exchanger. Past experimental work and initial scaling results suggest that our experiments can directly represent the proper liquid metal pool temperature and the water subcooling. The experimental variation in water and liquid metal flow rates and system pressure (1-10 bar), although smaller than the current conceptual system designs, is sufficient to verify the expected scale effects to demonstrate the phenomena. (authors)

  17. Numerical simulation for gas-liquid two-phase flow in pipe networks

    International Nuclear Information System (INIS)

    Li Xiaoyan; Kuang Bo; Zhou Guoliang; Xu Jijun

    1998-01-01

    The complex pipe network characters can not directly presented in single phase flow, gas-liquid two phase flow pressure drop and void rate change model. Apply fluid network theory and computer numerical simulation technology to phase flow pipe networks carried out simulate and compute. Simulate result shows that flow resistance distribution is non-linear in two phase pipe network

  18. Numerical Simulation of Liquid Nitrogen Chilldown of a Vertical Tube

    Science.gov (United States)

    Darr, Samuel; Hu, Hong; Schaeffer, Reid; Chung, Jacob; Hartwig, Jason; Majumdar, Alok

    2015-01-01

    This paper presents the results of a one-dimensional numerical simulation of the transient chilldown of a vertical stainless steel tube with liquid nitrogen. The direction of flow is downward (with gravity) through the tube. Heat transfer correlations for film, transition, and nucleate boiling, as well as critical heat flux, rewetting temperature, and the temperature at the onset of nucleate boiling were used to model the convection to the tube wall. Chilldown curves from the simulations were compared with data from 55 recent liquid nitrogen chilldown experiments. With these new correlations the simulation is able to predict the time to rewetting temperature and time to onset of nucleate boiling to within 25% for mass fluxes ranging from 61.2 to 1150 kg/(sq m s), inlet pressures from 175 to 817 kPa, and subcooled inlet temperatures from 0 to 14 K below the saturation temperature.

  19. Cloud Liquid Water, Mean Droplet Radius and Number Density Measurements Using a Raman Lidar

    Science.gov (United States)

    Whiteman, David N.; Melfi, S. Harvey

    1999-01-01

    A new technique for measuring cloud liquid water, mean droplet radius and droplet number density is outlined. The technique is based on simultaneously measuring Raman and Mie scattering from cloud liquid droplets using a Raman lidar. Laboratory experiments on liquid micro-spheres have shown that the intensity of Raman scattering is proportional to the amount of liquid present in the spheres. This fact is used as a constraint on calculated Mie intensity assuming a gamma function particle size distribution. The resulting retrieval technique is shown to give stable solutions with no false minima. It is tested using Raman lidar data where the liquid water signal was seen as an enhancement to the water vapor signal. The general relationship of retrieved average radius and number density is consistent with traditional cloud physics models. Sensitivity to the assumed maximum cloud liquid water amount and the water vapor mixing ratio calibration are tested. Improvements to the technique are suggested.

  20. Structure of ionic liquid-water mixtures at interfaces: x-ray and neutron reflectometry studies

    International Nuclear Information System (INIS)

    Lauw, Yansen; Rodopoulos, Theo; Horne, Mike; Follink, Bart; Hamilton, Bill; Knott, Robert; Nelson, Andy

    2009-01-01

    Full text: Fundamental studies on the effect of water in ionic liquids are necessary since the overall performance of ionic liquids in many industrial applications is often hampered by the presence of water.[1] Based on this understanding, the surface and interfacial structures of 1-butyl-1methylpyrrolidinium trifluoromethylsulfonylimide [C4mpyr][NTf2] ionic liquid-water mixtures were probed using x-ray and neutron reflectometry techniques. At the gas-liquid surface, a thick cation+water layer was detected next to the phase boundary, followed by an increasing presence of anion towards the bulk. The overall thickness of the surface exhibits non-monotonic trends with an increasing water content, which explains similar phenomenological trends in surface tension reported in the literature.[2] At an electrified interface, the interfacial structure of pure ionic liquids probed by neutron reflectometry shows similar trends to those predicted by a mean-field model.[3] However, the presence of water within the electrical double-layer is less obvious, although it is widely known that water reduces electrochemical window of ionic liquids. To shed light on this issue, further studies are currently in progress.

  1. Water Quality Analysis Simulation

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Water Quality analysis simulation Program, an enhancement of the original WASP. This model helps users interpret and predict water quality responses to natural...

  2. Water simulation of sodium reactors

    International Nuclear Information System (INIS)

    Grewal, S.S.; Gluekler, E.L.

    1981-01-01

    The thermal hydraulic simulation of a large sodium reactor by a scaled water model is examined. The Richardson Number, friction coefficient and the Peclet Number can be closely matched with the water system at full power and the similarity is retained for buoyancy driven flows. The simulation of thermal-hydraulic conditions in a reactor vessel provided by a scaled water experiment is better than that by a scaled sodium test. Results from a correctly scaled water test can be tentatively extrapolated to a full size sodium system

  3. SimulRad: a Java interface for a Monte-Carlo simulation code to visualize in 3D the early stages of water radiolysis

    International Nuclear Information System (INIS)

    Plante, Ianik L.; Filali-Mouhim, Abdelali; Jay-Gerin, Jean-Paul

    2005-01-01

    Using a Fortran step-by-step Monte-Carlo simulation code of liquid water radiolysis and the Java programming language, we have developed a Java interface software, called SimulRad. This interface enables a user, in a three-dimensional environment, to either visualize the spatial distribution of all reactive species present in the track of an ionizing particle at a chosen simulation time, or present an animation of the chemical development of the particle track over a chosen time interval (between ∼10 -12 and 10 -6 s). It also allows one to select a particular radiation-induced cluster of species to view, in fine detail, the chemical reactions that occur between these species

  4. NATO Advanced Study Institute on Advances in the Computer Simulations of Liquid Crystals

    CERN Document Server

    Zannoni, Claudio

    2000-01-01

    Computer simulations provide an essential set of tools for understanding the macroscopic properties of liquid crystals and of their phase transitions in terms of molecular models. While simulations of liquid crystals are based on the same general Monte Carlo and molecular dynamics techniques as are used for other fluids, they present a number of specific problems and peculiarities connected to the intrinsic properties of these mesophases. The field of computer simulations of anisotropic fluids is interdisciplinary and is evolving very rapidly. The present volume covers a variety of techniques and model systems, from lattices to hard particle and Gay-Berne to atomistic, for thermotropics, lyotropics, and some biologically interesting liquid crystals. Contributions are written by an excellent panel of international lecturers and provides a timely account of the techniques and problems in the field.

  5. Mass transfer model liquid phase catalytic exchange column simulation applicable to any column composition profile

    Energy Technology Data Exchange (ETDEWEB)

    Busigin, A. [NITEK USA Inc., Ocala, FL (United States)

    2015-03-15

    Liquid Phase Catalytic Exchange (LPCE) is a key technology used in water detritiation systems. Rigorous simulation of LPCE is complicated when a column may have both hydrogen and deuterium present in significant concentrations in different sections of the column. This paper presents a general mass transfer model for a homogenous packed bed LPCE column as a set of differential equations describing composition change, and equilibrium equations to define the mass transfer driving force within the column. The model is used to show the effect of deuterium buildup in the bottom of an LPCE column from non-negligible D atom fraction in the bottom feed gas to the column. These types of calculations are important in the design of CECE (Combined Electrolysis and Catalytic Exchange) water detritiation systems.

  6. 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.

  7. Combination of solvent extractants for dispersive liquid-liquid microextraction of fungicides from water and fruit samples by liquid chromatography with tandem mass spectrometry.

    Science.gov (United States)

    Pastor-Belda, Marta; Garrido, Isabel; Campillo, Natalia; Viñas, Pilar; Hellín, Pilar; Flores, Pilar; Fenoll, José

    2017-10-15

    A multiresidue method was developed to determine twenty-five fungicides belonging to three different chemical families, oxazoles, strobilurins and triazoles, in water and fruit samples, using dispersive liquid-liquid microextraction (DLLME) and liquid chromatography/tandem mass spectrometry (LC-MS 2 ). Solid-liquid extraction with acetonitrile was used for the analysis in fruits, the extract being used as dispersant solvent in DLLME. Since some of the analytes showed high affinity for chloroform and the others were more efficiently extracted with undecanol, a mixture of both solvents was used as extractant in DLLME. After evaporation of CHCl 3 , the enriched phase was analyzed. Enrichment factors in the 23-119 and 12-60 ranges were obtained for waters and fruits, respectively. The approach was most sensitive for metominostrobin with limits of quantification of 1ngL -1 and 5ngkg -1 in waters and fruits, respectively, while a similar sensitivity was attained for tebuconazole in fruits. Recoveries of the fungicides varied between 86 and 116%. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Numerical Simulation of 3D Solid-Liquid Turbulent Flow in a Low Specific Speed Centrifugal Pump: Flow Field Analysis

    Directory of Open Access Journals (Sweden)

    Baocheng Shi

    2014-06-01

    Full Text Available For numerically simulating 3D solid-liquid turbulent flow in low specific speed centrifugal pumps, the iteration convergence problem caused by complex internal structure and high rotational speed of pump is always a problem for numeral simulation researchers. To solve this problem, the combination of three measures of dynamic underrelaxation factor adjustment, step method, and rotational velocity control means according to residual curves trends of operating parameters was used to improve the numerical convergence. Numeral simulation of 3D turbulent flow in a low specific speed solid-liquid centrifugal pump was performed, and the results showed that the improved solution strategy is greatly helpful to the numerical convergence. Moreover, the 3D turbulent flow fields in pumps have been simulated for the bottom ash-particles with the volume fraction of 10%, 20%, and 30% at the same particle diameter of 0.1 mm. The two-phase calculation results are compared with those of single-phase clean water flow. The calculated results gave the main region of the abrasion of the impeller and volute casing and improve the hydraulic design of the impeller in order to decrease the abrasion and increase the service life of the pump.

  9. On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

    Science.gov (United States)

    Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

    2018-04-28

    We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact

  10. Simulation methods of rocket fuel refrigerating with liquid nitrogen and intermediate heat carrier

    Directory of Open Access Journals (Sweden)

    O. E. Denisov

    2014-01-01

    Full Text Available Temperature preparation of liquid propellant components (LPC before fueling the tanks of rocket and space technology is the one of the operations performed by ground technological complexes on cosmodromes. Refrigeration of high-boiling LPC is needed to increase its density and to create cold reserve for compensation of heat flows existing during fueling and prelaunch operations of space rockets.The method and results of simulation of LPC refrigeration in the recuperative heat exchangers with heat carrier which is refrigerated by-turn with liquid nitrogen sparging. The refrigerating system consists of two tanks (for the chilled coolant and LPC, LPC and heat carrier circulation loops with heat exchanger and system of heat carrier refrigeration in its tank with bubbler. Application of intermediate heat carrier between LPC and liquid nitrogen allows to avoid LPC crystallization on cold surfaces of the heat exchanger.Simulation of such systems performance is necessary to determine its basic design and functional parameters ensuring effective refrigerating of liquid propellant components, time and the amount of liquid nitrogen spent on refrigeration operation. Creating a simulator is quite complicated because of the need to take into consideration many different heat exchange processes occurring in the system. Also, to determine the influence of various parameters on occurring processes it is necessary to take into consideration the dependence of all heat exchange parameters on each other: heat emission coefficients, heat transfer coefficients, heat flow amounts, etc.The paper offers an overview of 10 references to foreign and Russian publications on separate issues and processes occurring in liquids refrigerating, including LPC refrigeration with liquid nitrogen. Concluded the need to define the LPC refrigerating conditions to minimize cost of liquid nitrogen. The experimental data presented in these publications is conformed with the application of

  11. Monte Carlo simulation of liquid bridge rupture: Application to lung physiology

    Science.gov (United States)

    Alencar, Adriano M.; Wolfe, Elie; Buldyrev, Sergey V.

    2006-08-01

    In the course of certain lung diseases, the surface properties and the amount of fluids coating the airways changes and liquid bridges may form in the small airways blocking the flow of air, impairing gas exchange. During inhalation, these liquid bridges may rupture due to mechanical instability and emit a discrete sound event called pulmonary crackle, which can be heard using a simple stethoscope. We hypothesize that this sound is a result of the acoustical release of energy that had been stored in the surface of liquid bridges prior to its rupture. We develop a lattice gas model capable of describing these phenomena. As a step toward modeling this process, we address a simpler but related problem, that of a liquid bridge between two planar surfaces. This problem has been analytically solved and we use this solution as a validation of the lattice gas model of the liquid bridge rupture. Specifically, we determine the surface free energy and critical stability conditions in a system containing a liquid bridge of volume Ω formed between two parallel planes, separated by a distance 2h , with a contact angle Θ using both Monte Carlo simulation of a lattice gas model and variational calculus based on minimization of the surface area with the volume and the contact angle constraints. In order to simulate systems with different contact angles, we vary the parameters between the constitutive elements of the lattice gas. We numerically and analytically determine the phase diagram of the system as a function of the dimensionless parameters hΩ-1/3 and Θ . The regions of this phase diagram correspond to the mechanical stability and thermodynamical stability of the liquid bridge. We also determine the conditions for the symmetrical versus asymmetrical rupture of the bridge. We numerically and analytically compute the release of free energy during rupture. The simulation results are in agreement with the analytical solution. Furthermore, we discuss the results in connection

  12. Molecular dynamics simulations of surfactant and nanoparticle self-assembly at liquid-liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Luo Mingxiang; Dai, Lenore L [Department of Chemical Engineering, Texas Tech University, Lubbock, TX 79409 (United States)

    2007-09-19

    We have performed molecular dynamics (MD) simulations to investigate self-assembly at water-trichloroethylene (TCE) interfaces with the emphasis on systems containing modified hydrocarbon nanoparticles (1.2 nm in diameter) and sodium dodecyl sulfate (SDS) surfactants. The nanoparticles and surfactants were first distributed randomly in the water phase. The MD simulations have clearly shown the progress of migration and final equilibrium of the SDS molecules at the water-TCE interfaces with the nanoparticles either at or in the vicinity of the interfaces. One unique feature is the 'attachment' of surfactant molecules to the nanoparticle clusters in the water phase followed by the 'detachment' at the water-TCE interfaces. At low concentrations of surfactants, the surfactants and nanoparticles co-equilibrate at the interfaces. However, the surfactants, at high concentrations, competitively dominate the interfaces and deplete nanoparticles away from the interfaces. The interfacial properties, such as interfacial thickness and interfacial tension, are significantly influenced by the presence of the surfactants, but not the nanoparticles. The order of the surfactants at the interfaces increases with increasing surfactant concentration, but is independent of nanoparticle concentration. Finally, the simulation has shown that surfactants can aggregate along the water-TCE interfaces, with and without the presence of nanoparticles.

  13. Simulation of water hammer experiments using RELAP5 code

    International Nuclear Information System (INIS)

    Kaliatka, A.; Vaisnoras, M.

    2005-01-01

    The rapid closing or opening of a valve causes pressure transients in pipelines. The fast deceleration of the liquid results in high pressure surges upstream the valve, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increases. This phenomenon is called water hammer. The intensity of water hammer effects will depend upon the rate of change in the velocity or momentum. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the thermal-hydraulic system since, if the pressure induced exceeds the pressure range of a pipe given by the manufacturer, it can lead to the failure of the pipeline integrity. Due to its potential for damage of pipes, water hammer has been a subject of study since the middle of the nineteenth century. Many theoretical and experimental investigations were performed. The experimental investigation of the water hammer tests performed at Fraunhofer Institute for Environmental, Safety and Energy Technology (UMSICHT) [1] and Cold Water Hammer experiment performed by Forschungszentrum Rossendorf (CWHTF) [2] should be mentioned. The UMSICHT facility in Oberhausen was modified in order to simulate a piping system and associated supports that are typical for a nuclear power plant [3]. The Cold water hammer experiment is interesting and instructive because it covers a wide spectrum of particularities. One of them is sub-cooled water interaction with condensing steam at the closed end of the vertical pipe at room temperature and corresponding saturation pressure [4]. In the paper, the capabilities of RELAP5 code to correctly represent the water hammer phenomenon are presented. Paper presents the comparison of RELAP5 calculated and measured at UMSICHT and CWHTF test facilities pressure transient values after the fast closure (opening) of valves. The analyses of rarefaction wave travels inside the pipe and condensation of vapour bubbles in the liquid column

  14. Single-phase and two-phase gas-liquid turbulent mixing between subchannels in a simulated rod bundle

    International Nuclear Information System (INIS)

    Sadatomi, Michio; Kawahara, Akimaro; Sato, Yoshifusa; Tomino, Takayoshi.

    1996-01-01

    This study is concerned with turbulent mixing which is one of the three mechanisms of cross flows between subchannels in a nuclear fuel rod bundle. The channel used in this experiments was a vertical simulated rod bundle having two subchannels connected through 1 to 3 gaps between two rods and/or rod and channel wall. The number of the gaps was changed to investigate the effect of the number on the turbulent mixing. Turbulent mixing rates of air and water and fluctuations of pressure difference between the subchannels were measured for single-phase and two-phase gas-liquid flows under hydrodynamic equilibrium flow conditions. It has been confirmed that the turbulent mixing rate is affected strongly by the fluctuations especially for liquid phase in two-phase slug or churn flow. (author)

  15. Water Quality Analysis Simulation

    Science.gov (United States)

    The Water Quality analysis simulation Program, an enhancement of the original WASP. This model helps users interpret and predict water quality responses to natural phenomena and man-made pollution for variious pollution management decisions.

  16. 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.

  17. Spectrophotometric determination of mercury in water samples after preconcentration using dispersive liquid-liquid microextraction.

    Science.gov (United States)

    Lemos, Valfredo Azevedo; dos Santos, Liz Oliveira; Silva, Eldevan dos Santos; Vieira, Emanuel Vitor dos Santos

    2012-01-01

    A simple method for the determination of mercury in water samples after preconcentration using dispersive liquid-liquid microextraction is described. The procedure is based on the extraction of mercury in the form of a complex and its subsequent determination by spectrophotometry. The complex is formed between Hg(II) and 2-(2-benzothiazolylazo)-p-cresol. The detection at 650 nm is performed directly in the metal-rich phase, which is spread on a triacetylcellulose membrane. The method eliminates the need to use a cuvet or large quantities of samples and reagents. The parameters that influence the preconcentration were studied, and the analytical characteristics were determined. The enrichment factor and the consumptive index for this method were 64 and 0.16 mL, respectively. The LOD (3.3 microg/L) and LOQ (11.1 microg/L) were also determined. The accuracy of the method was tested by the determination of mercury in certified reference materials BCR 397 (Human Hair) and SRM 2781 (Domestic Sludge). The method was applied to the determination of mercury in samples of drinking water, sea water, and river water.

  18. Biochemistry Oxidation Process for Treatment the Simulation of Organic Liquid Radioactive Waste

    International Nuclear Information System (INIS)

    Gunandjar; Zainus Salimin; Sugeng Purnomo; Ratiko

    2010-01-01

    The nuclear industry activities generate the organic liquid wastes such as detergent waste from laundry, solvent waste of 30% TBP (tri-n-butyl phosphate) in kerosene from purification or recovery of uranium from rejection of nuclear fuel element fabrication, and solvent waste containing D 2 EHPA (di-2-ethyl hexyl phosphoric acid) and TOPO (trioctyl phospine oxide) in kerosene from phosphoric acid purification. The wastes are included in category of the hazard and poison materials which also radioactive, so that the wastes have to be treated to detoxification of the hazard and poison materials and decontamination of the radionuclides. The research of biochemistry oxidation process for treatment the simulation of organic liquid radioactive waste from laundry using mixture of aerobe bacteria of bacillus sp, pseudomonas sp, arthrobacter sp, and aeromonas sp have been carried out. The waste containing detergent 1,496 g/Litre, activity 10 -1 Ci/m 3 , with COD (Chemical Oxygen Demand) 128, BOD (Biological Oxygen Demand) 68 and TSS (Total Suspended Solid) 1000 ppm, it is treated by biochemistry oxidation with addition of bacteria which be fed nutrition of nitrogen and phosphor, and aeration. The result show that the bacteria can decompose the detergent to become carbon dioxyde and water so that can fulfill the quality standard of water group-B with content of BOD and COD are 6 and 10 ppm respectively, the time of decomposition is needed 106 hours to be fulfill the quality standard of water. The longer of process time will give bigger the total solid content in sludge, because the biomass generated from the colony of bacteria which life and dead to so much. (author)

  19. EPR Evidence of Liquid Water in Ice: An Intrinsic Property of Water or a Self-Confinement Effect?

    Science.gov (United States)

    Thangswamy, Muthulakshmi; Maheshwari, Priya; Dutta, Dhanadeep; Rane, Vinayak; Pujari, Pradeep K

    2018-06-01

    Liquid water (LW) existence in pure ice below 273 K has been a controversial aspect primarily because of the lack of experimental evidence. Recently, electron paramagnetic resonance (EPR) has been used to study deeply supercooled water in a rapidly frozen polycrystalline ice. The same technique can also be used to probe the presence of LW in polycrystalline ice that has formed through a more conventional, slow cooling one. In this context, the present study aims to emphasize that in case of an external probe involving techniques such as EPR, the results are influenced by the binary phase (BP) diagram of the probe-water system, which also predicts the existence of LW domains in ice, up to the eutectic point. Here we report the results of our such EPR spin-probe studies on water, which demonstrate that smaller the concentration of the probe stronger is the EPR evidence of liquid domains in polycrystalline ice. We used computer simulations based on stochastic Liouville theory to analyze the lineshapes of the EPR spectra. We show that the presence of the spin probe modifies the BP diagram of water, at very low concentrations of the spin probe. The spin probe thus acts, not like a passive reporter of the behavior of the solvent and its environment, but as an active impurity to influence the solvent. We show that there exists a lower critical concentration, below which BP diagram needs to be modified, by incorporating the effect of confinement of the spin probe. With this approach, we demonstrate that the observed EPR evidence of LW domains in ice can be accounted for by the modified BP diagram of the probe-water system. The present work highlights the importance of taking cognizance of the possibility of spin probes affecting the host systems, when interpreting the EPR (or any other probe based spectroscopic) results of phase transitions of host, as its ignorance may lead to serious misinterpretations.

  20. Electrochemical ion transfer across liquid/liquid interfaces confined within solid-state micropore arrays--simulations and experiments.

    Science.gov (United States)

    Strutwolf, Jörg; Scanlon, Micheál D; Arrigan, Damien W M

    2009-01-01

    Miniaturised liquid/liquid interfaces provide benefits for bioanalytical detection with electrochemical methods. In this work, microporous silicon membranes which can be used for interface miniaturisation were characterized by simulations and experiments. The microporous membranes possessed hexagonal arrays of pores with radii between 10 and 25 microm, a pore depth of 100 microm and pore centre-to-centre separations between 99 and 986 microm. Cyclic voltammetry was used to monitor ion transfer across arrays of micro-interfaces between two immiscible electrolyte solutions (microITIES) formed at these membranes, with the organic phase present as an organogel. The results were compared to computational simulations taking into account mass transport by diffusion and encompassing diffusion to recessed interfaces and overlapped diffusion zones. The simulation and experimental data were both consistent with the situation where the location of the liquid/liquid (l/l) interface was on the aqueous side of the silicon membrane and the pores were filled with the organic phase. While the current for the forward potential scan (transfer of the ion from the aqueous phase to the organic phase) was strongly dependent on the location of the l/l interface, the current peak during the reverse scan (transfer of the ion from the organic phase to the aqueous phase) was influenced by the ratio of the transferring ion's diffusion coefficients in both phases. The diffusion coefficient of the transferring ion in the gelified organic phase was ca. nine times smaller than in the aqueous phase. Asymmetric cyclic voltammogram shapes were caused by the combined effect of non-symmetrical diffusion (spherical and linear) and by the inequality of the diffusion coefficient in both phases. Overlapping diffusion zones were responsible for the observation of current peaks instead of steady-state currents during the forward scan. The characterisation of the diffusion behaviour is an important requirement

  1. Research on Liquid Management Technology in Water Tank and Reactor for Propulsion System with Hydrogen Production System Utilizing Aluminum and Water Reaction

    Science.gov (United States)

    Imai, Ryoji; Imamura, Takuya; Sugioka, Masatoshi; Higashino, Kazuyuki

    2017-12-01

    High pressure hydrogen produced by aluminum and water reaction is considered to be applied to space propulsion system. Water tank and hydrogen production reactor in this propulsion system require gas and liquid separation function under microgravity condition. We consider to install vane type liquid acquisition device (LAD) utilizing surface tension in the water tank, and install gas-liquid separation mechanism by centrifugal force which swirling flow creates in the hydrogen reactor. In water tank, hydrophilic coating was covered on both tank wall and vane surface to improve wettability. Function of LAD in water tank and gas-liquid separation in reaction vessel were evaluated by short duration microgravity experiments using drop tower facility. In the water tank, it was confirmed that liquid was driven and acquired on the outlet due to capillary force created by vanes. In addition of this, it was found that gas-liquid separation worked well by swirling flow in hydrogen production reactor. However, collection of hydrogen gas bubble was sometimes suppressed by aluminum alloy particles, which is open problem to be solved.

  2. Water in Room Temperature Ionic Liquids

    Science.gov (United States)

    Fayer, Michael

    2014-03-01

    Room temperature ionic liquids (or RTILs, salts with a melting point below 25 °C) have become a subject of intense study over the last several decades. Currently, RTIL application research includes synthesis, batteries, solar cells, crystallization, drug delivery, and optics. RTILs are often composed of an inorganic anion paired with an asymmetric organic cation which contains one or more pendant alkyl chains. The asymmetry of the cation frustrates crystallization, causing the salt's melting point to drop significantly. In general, RTILs are very hygroscopic, and therefore, it is of interest to examine the influence of water on RTIL structure and dynamics. In addition, in contrast to normal aqueous salt solutions, which crystallize at low water concentration, in an RTIL it is possible to examine isolated water molecules interacting with ions but not with other water molecules. Here, optical heterodyne-detected optical Kerr effect (OHD-OKE) measurements of orientational relaxation on a series of 1-alkyl-3-methylimidazolium tetrafluoroborate RTILs as a function of chain length and water concentration are presented. The addition of water to the longer alkyl chain RTILs causes the emergence of a long time bi-exponential orientational anisotropy decay. Such decays have not been seen previously in OHD-OKE experiments on any type of liquid and are analyzed here using a wobbling-in-a-cone model. The orientational relaxation is not hydrodynamic, with the slowest relaxation component becoming slower as the viscosity decreases for the longest chain, highest water content samples. The dynamics of isolated D2O molecules in 1-butyl-3-methylimidazolium hexafluorophosphate (BmImPF6) were examined using two dimensional infrared (2D IR) vibrational echo spectroscopy. Spectral diffusion and incoherent and coherent transfer of excitation between the symmetric and antisymmetric modes are examined. The coherent transfer experiments are used to address the nature of inhomogeneous

  3. Optical simulation of quantum algorithms using programmable liquid-crystal displays

    International Nuclear Information System (INIS)

    Puentes, Graciana; La Mela, Cecilia; Ledesma, Silvia; Iemmi, Claudio; Paz, Juan Pablo; Saraceno, Marcos

    2004-01-01

    We present a scheme to perform an all optical simulation of quantum algorithms and maps. The main components are lenses to efficiently implement the Fourier transform and programmable liquid-crystal displays to introduce space dependent phase changes on a classical optical beam. We show how to simulate Deutsch-Jozsa and Grover's quantum algorithms using essentially the same optical array programmed in two different ways

  4. Simultaneous determination of three surfactants and water in shampoo and liquid soap by ATR-FTIR.

    Science.gov (United States)

    Carolei, Luciano; Gutz, Ivano G R

    2005-03-31

    It is demonstrated for the first time that the principal constituents of a shampoo as well as of a liquid soap -three surfactants and water- can be determined directly, simultaneously and quickly in undiluted samples by attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy in the middle infrared region, despite the broad absorption bands of the solvent. Two of the surfactants, sodium lauryl ether sulfate (SLES) and cocoamidopropyl betaine (CAPB), are common to both formulations; alkylpolyglucoside (APG) is the third surfactant of the liquid soap and cocodiethanolamide (CDEA), the corresponding ingredient of the shampoo. Absorbance data of the undiluted samples and of the calibration standards was collected in the middle infrared region of the spectrum (800-1600 and 1900-3000cm(-1)). Two methods of multivariate quantification were compared: classical least squares (CLS), where absorbance data measured at 200 wavenumbers was processed, and inverse least squares (ILS), where data at 10 selected wavenumbers was analyzed. A spectra normalization procedure, based on a dominating water band, was examined. Twenty-seven standard mixtures were used for each application, consisting of all combinations at three concentration levels of each surfactant, respectively the lower limit, the expected value and the upper limit accepted in quality control. By favoring wavenumbers where absorption bands of the minor components (APG in the liquid soap and CDEA in the shampoo) are more intense, good results were obtained for 18 simulated samples of shampoo and 18 samples of liquid soap, no matter if calculations were made by CLS or ILS. The relative errors for water (major component, 84-88%) and SLES (7-10%) were always below 2%; for CAPB (2-4%), APG (<2%) and CDEA (<2%), they occasionally reached 5% of the component, an uncertainty of less than 0.07% in terms of the sample weight.

  5. Self Assembly of Ionic Liquids at the Air/Water Interface

    Czech Academy of Sciences Publication Activity Database

    Minofar, Babak

    2015-01-01

    Roč. 3, aug (2015), s. 27-40 ISSN 2245-4551 Institutional support: RVO:67179843 Keywords : Ionic liquids * air/water interface * self assembly * ion-water interaction * ion-ion interaction Subject RIV: CE - Biochemistry

  6. Droplet-Sizing Liquid Water Content Sensor, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Icing is one of the most significant hazards to aircraft. A sizing supercooled liquid water content (SSLWC) sonde is being developed to meet a directly related need...

  7. Dependence of stratocumulus-topped boundary-layer entrainment on cloud-water sedimentation: Impact on global aerosol indirect effect in GISS ModelE3 single column model and global simulations

    Science.gov (United States)

    Ackerman, A. S.; Kelley, M.; Cheng, Y.; Fridlind, A. M.; Del Genio, A. D.; Bauer, S.

    2017-12-01

    Reduction in cloud-water sedimentation induced by increasing droplet concentrations has been shown in large-eddy simulations (LES) and direct numerical simulation (DNS) to enhance boundary-layer entrainment, thereby reducing cloud liquid water path and offsetting the Twomey effect when the overlying air is sufficiently dry, which is typical. Among recent upgrades to ModelE3, the latest version of the NASA Goddard Institute for Space Studies (GISS) general circulation model (GCM), are a two-moment stratiform cloud microphysics treatment with prognostic precipitation and a moist turbulence scheme that includes an option in its entrainment closure of a simple parameterization for the effect of cloud-water sedimentation. Single column model (SCM) simulations are compared to LES results for a stratocumulus case study and show that invoking the sedimentation-entrainment parameterization option indeed reduces the dependence of cloud liquid water path on increasing aerosol concentrations. Impacts of variations of the SCM configuration and the sedimentation-entrainment parameterization will be explored. Its impact on global aerosol indirect forcing in the framework of idealized atmospheric GCM simulations will also be assessed.

  8. Quantification of the impact of water as an impurity on standard physico-chemical properties of ionic liquids

    International Nuclear Information System (INIS)

    Andanson, J.-M.; Meng, X.; Traïkia, M.; Husson, P.

    2016-01-01

    Highlights: • Residual water has a negligible impact on density of hydrophobic ionic liquids. • The density of a dry sample can be calculated from the density of a wet ionic liquid. • The viscosity of a dry sample can be calculated from the one of a wet ionic liquid. • Water can be quantified by NMR spectroscopy even in dried hydrophobic ionic liquids. - Abstract: The objective of this work was to quantify the effect of the presence of water as impurity in ionic liquids. First, density and viscosity of five ionic liquids as well as their aqueous solutions were measured. For hydrophobic dried ionic liquids, traces of water (50 ppm) have measurable impact neither on the density nor on the viscosity values. In the concentration range studied (up to 5000 ppm), a linear evolution of the molar volume of the mixture with the mole fraction composition is observed. Practically, this allows to estimate the density of an neat ionic liquid provided (i) the water quantity and (ii) the density of the undried sample are known. This is particularly useful for hydrophilic ionic liquids that are difficult to dry. In the studied concentration range, a linear evolution of the relative viscosity was also depicted as a function of the mass fraction composition. It is thus possible to evaluate the viscosity of the pure ionic liquid knowing the water quantity and the viscosity of the undried sample. The comparison of the results obtained using two viscosimeters confirms that a Stabinger viscosimeter is appropriate to precisely measure ionic liquids viscosities. Second, NMR and IR spectroscopies were used to characterize the pure ionic liquids and their solutions with water. The sensitivity of IR spectroscopy does allow neither the quantification nor the detection of water below 1 mol%. With NMR spectroscopy, water can be quantified using either the intensity or the chemical shift of the water proton peak for mole fractions as low as 200 ppm. It is even possible to detect water in

  9. Numerical simulation of CO2 leakage from a geologic disposal reservoir, including transitions from super- to sub-critical conditions, and boiling of liquid of CO2

    International Nuclear Information System (INIS)

    Pruess, Karsten

    2003-01-01

    The critical point of CO 2 is at temperature and pressure conditions of T crit = 31.04 C, P crit = 73.82 bar. At lower (subcritical) temperatures and/or pressures, CO 2 can exist in two different phase states, a liquid and a gaseous state, as well as in two-phase mixtures of these states. Disposal of CO 2 into brine formations would be made at supercritical pressures. However, CO 2 escaping from the storage reservoir may migrate upwards towards regions with lower temperatures and pressures, where CO 2 would be in subcritical conditions. An assessment of the fate of leaking CO 2 requires a capability to model not only supercritical but also subcritical CO 2 , as well as phase changes between liquid and gaseous CO 2 in sub-critical conditions. We have developed a methodology for numerically simulating the behavior of water-CO 2 mixtures in permeable media under conditions that may include liquid, gaseous, and supercritical CO 2 . This has been applied to simulations of leakage from a deep storage reservoir in which a rising CO 2 plume undergoes transitions from supercritical to subcritical conditions. We find strong cooling effects when liquid CO 2 rises to elevations where it begins to boil and evolve a gaseous CO 2 phase. A three-phase zone forms (aqueous - liquid - gas), which over time becomes several hundred meters thick as decreasing temperatures permit liquid CO 2 to advance to shallower elevations. Fluid mobilities are reduced in the three-phase region from phase interference effects. This impedes CO 2 upflow, causes the plume to spread out laterally, and gives rise to dispersed CO 2 discharge at the land surface. Our simulation suggests that temperatures along a CO 2 leakage path may decline to levels low enough so that solid water ice and CO 2 hydrate phases may be formed

  10. Boiling water reactor simulator. Workshop material

    International Nuclear Information System (INIS)

    2003-01-01

    The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and workshop material and sponsors workshops. The workshops are in two parts: techniques and tools for reactor simulator development; and the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA publication: Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 simulator from the Moscow Engineering and Physics Institute, Russian Federation is presented in the IAEA publication: Training Course Series No. 21 'WWER-1000 Reactor Simulator' (2002). Course material for workshops using a pressurized water reactor (PWR) simulator developed by Cassiopeia Technologies Incorporated, Canada, is presented in the IAEA publication: Training Course Series No. 22 'Pressurized Water Reactor Simulator' (2003). This report consists of course material for workshops using a boiling water reactor (BWR) simulator. Cassiopeia Technologies Incorporated, developed the simulator and prepared this report for the IAEA

  11. Phase equilibria of didecyldimethylammonium nitrate ionic liquid with water and organic solvents

    International Nuclear Information System (INIS)

    Domanska, Urszula; Lugowska, Katarzyna; Pernak, Juliusz

    2007-01-01

    The phase diagrams for binary mixtures of an ammonium ionic liquid, didecyldimethylammonium nitrate, [DDA][NO 3 ], with: alcohols (propan-1-ol, butan-1-ol, octan-1-ol, and decan-1-ol): hydrocarbons (toluene, propylbenzene, hexane, and hexadecane) and with water were determined in our laboratory. The phase equilibria were measured by a dynamic method from T 220 K to either the melting point of the ionic liquid, or to the boiling point of the solvent. A simple liquidus curve in a eutectic system was observed for [DDA][NO 3 ] with: alcohols (propan-1-ol, butan-1-ol, and octan-1-ol); aromatic hydrocarbons (toluene and propylbenzene) and with water. (Solid + liquid) equilibria with immiscibility in the liquid phase were detected with the aliphatic hydrocarbons heptane and hexadecane and with decan-1-ol. (Liquid + liquid) equilibria for the system [DDA][NO 3 ] with hexadecane was observed for the whole mole fraction range of the ionic liquid. The observation of the upper critical solution temperature in binary mixtures of ([DDA][NO 3 ] + decan-1-ol, heptane, or hexadecane) was limited by the boiling temperature of the solvent. Characterisation and purity of the compounds were determined by elemental analysis, water content (Fisher method) and differential scanning microcalorimetry (d.s.c.) analysis. The d.s.c. method of analysis was used to determine melting temperatures and enthalpies of fusion. The thermal stability of the ionic liquid was resolved by the thermogravimetric technique-differential thermal analysis (TG-DTA) technique over a wide temperature range from (200 to 780) K. The thermal decomposition temperature of 50% of the sample was greater than 500 K. The (solid + liquid) phase equilibria, curves were correlated by means of different G Ex models utilizing parameters derived from the (solid + liquid) equilibrium. The root-mean-square deviations of the solubility temperatures for all calculated data are dependent upon the particular system and the particular

  12. Structure and dynamics of biomembranes in room-temperature ionic liquid water solutions studied by neutron scattering and by molecular dynamics simulations

    Science.gov (United States)

    Benedetto, Antonio; Ballone, Pietro

    2018-05-01

    Increasing attention is being devoted to the interaction of a new class of organic ionic liquids known as room-temperature ionic liquids (RTILs) with biomolecules, partly because of health and environment concerns, and, even more, for the prospect of exciting new applications in biomedicine, sensing and energy technologies. Here we focus on the interaction between RTILs and phospholipid bilayers that are well-accepted models for bio-membranes. We discuss how neutron scattering has been used to probe both the structure and the dynamics of these systems, and how its integration with molecular dynamics simulation has allowed the determination of the microscopic details of their interaction.

  13. Vibrational and Rotational Energy Relaxation in Liquids

    DEFF Research Database (Denmark)

    Petersen, Jakob

    Vibrational and rotational energy relaxation in liquids are studied by means of computer simulations. As a precursor for studying vibrational energy relaxation of a solute molecule subsequent to the formation of a chemical bond, the validity of the classical Bersohn-Zewail model for describing......, the vibrational energy relaxation of I2 subsequent to photodissociation and recombination in CCl4 is studied using classical Molecular Dynamics simulations. The vibrational relaxation times and the time-dependent I-I pair distribution function are compared to new experimental results, and a qualitative agreement...... is found in both cases. Furthermore, the rotational energy relaxation of H2O in liquid water is studied via simulations and a power-and-work analysis. The mechanism of the energy transfer from the rotationally excited H2O molecule to its water neighbors is elucidated, i.e. the energy-accepting degrees...

  14. Direct simulation of turbulent Rayleigh-Benard convection in liquid sodium

    International Nuclear Information System (INIS)

    Woerner, M.

    1994-11-01

    The numerical results are analysed to investigate both the structures and mechanisms of convection and the statistical features of turbulence in natural convection of liquid metals. The simulations are performed with the finite volume code TURBIT which is extended by a semi-implicit time integration scheme for the energy equation. Due to the implicit treatment of thermal diffusion the computational time for simulation of natural convection in liquid metals is reduced by about one order of magnitude, as compared to the original fully explicit code version. Results for Rayleigh-Benard convection in liquid sodium with Prandtl number Pr=0.006 are given for four different Rayleigh numbers: Ra=3 000, Ra=6 000, Ra=12 000, and Ra=24 000. At the Rayleigh number Ra=3 000 the inertial convection is identified. It is characterized by large two-dimensional vortices, which rotate like a solid body. These vortices are also observed in the simulations for Ra=6 000, Ra=12 000 and Ra=24 000, but, they only exist in certain regions and for short time intervals. The appearance of these two-dimensional structures in three-dimensional, time-dependent and turbulent convection is explained by the relative importance of the non-linear terms in the momentum and energy equation, which is totally different in both equations, and by the coupling of these equations by the buoyancy and the convective term. In order to improve and validate statistical turbulence model for application to natural convection in liquid metals, budgets of turbulence kinetic energy, turbulent heat flux and temperature variance are calculated from the numerical results. For several unknown correlations closure assumptions used in standard turbulence models are analyzed and model coefficients are determined. (orig./HP) [de

  15. Pressurized water reactor simulator. Workshop material

    International Nuclear Information System (INIS)

    2003-01-01

    The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and educational material and sponsors courses and workshops. The workshops are in two parts: techniques and tools for reactor simulator development; and the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 reactor department simulator from the Moscow Engineering and Physics Institute, the Russian Federation is presented in the IAEA Training Course Series No. 21 'WWER-1000 Reactor Simulator' (2002). Course material for workshops using a boiling water reactor simulator developed for the IAEA by Cassiopeia Technologies Incorporated of Canada (CTI) is presented in the IAEA publication: Training Course Series No.23 'Boiling Water Reactor Simulator' (2003). This report consists of course material for workshops using a pressurized water reactor simulator

  16. Liquid Water Transport in the Reactant Channels of Proton Exchange Membrane Fuel Cells

    Science.gov (United States)

    Banerjee, Rupak

    Water management has been identified as a critical issue in the development of PEM fuel cells for automotive applications. Water is present inside the PEM fuel cell in three phases, i.e. liquid phase, vapor phase and mist phase. Liquid water in the reactant channels causes flooding of the cell and blocks the transport of reactants to the reaction sites at the catalyst layer. Understanding the behavior of liquid water in the reactant channels would allow us to devise improved strategies for removing liquid water from the reactant channels. In situ fuel cell tests have been performed to identify and diagnose operating conditions which result in the flooding of the fuel cell. A relationship has been identified between the liquid water present in the reactant channels and the cell performance. A novel diagnostic technique has been established which utilizes the pressure drop multiplier in the reactant channels to predict the flooding of the cell or the drying-out of the membrane. An ex-situ study has been undertaken to quantify the liquid water present in the reactant channels. A new parameter, the Area Coverage Ratio (ACR), has been defined to identify the interfacial area of the reactant channel which is blocked for reactant transport by the presence of liquid water. A parametric study has been conducted to study the effect of changing temperature and the inlet relative humidity on the ACR. The ACR decreases with increase in current density as the gas flow rates increase, removing water more efficiently. With increase in temperature, the ACR decreases rapidly, such that by 60°C, there is no significant ACR to be reported. Inlet relative humidity of the gases does change the saturation of the gases in the channel, but did not show any significant effect on the ACR. Automotive powertrains, which is the target for this work, are continuously faced with transient changes. Water management under transient operating conditions is significantly more challenging and has not

  17. Structure of liquid water at high pressures and temperatures

    CERN Document Server

    Eggert, J H; Loubeyre, P

    2002-01-01

    We report quantitatively accurate structure-factor and radial-distribution-function measurements of liquid water in a diamond-anvil cell (DAC) using x-ray diffraction. During the analysis of our diffraction data, we found it possible (and necessary) to also determine the density. Thus, we believe we present the first-ever diffraction-based determination of a liquid structure factor and equation of state in a DAC experiment.

  18. Computation of liquid-liquid equilibria and phase stabilities: implications for RH-dependent gas/particle partitioning of organic-inorganic aerosols

    Directory of Open Access Journals (Sweden)

    A. Zuend

    2010-08-01

    Full Text Available Semivolatile organic and inorganic aerosol species partition between the gas and aerosol particle phases to maintain thermodynamic equilibrium. Liquid-liquid phase separation into an organic-rich and an aqueous electrolyte phase can occur in the aerosol as a result of the salting-out effect. Such liquid-liquid equilibria (LLE affect the gas/particle partitioning of the different semivolatile compounds and might significantly alter both particle mass and composition as compared to a one-phase particle. We present a new liquid-liquid equilibrium and gas/particle partitioning model, using as a basis the group-contribution model AIOMFAC (Zuend et al., 2008. This model allows the reliable computation of the liquid-liquid coexistence curve (binodal, corresponding tie-lines, the limit of stability/metastability (spinodal, and further thermodynamic properties of multicomponent systems. Calculations for ternary and multicomponent alcohol/polyol-water-salt mixtures suggest that LLE are a prevalent feature of organic-inorganic aerosol systems. A six-component polyol-water-ammonium sulphate system is used to simulate effects of relative humidity (RH and the presence of liquid-liquid phase separation on the gas/particle partitioning. RH, salt concentration, and hydrophilicity (water-solubility are identified as key features in defining the region of a miscibility gap and govern the extent to which compound partitioning is affected by changes in RH. The model predicts that liquid-liquid phase separation can lead to either an increase or decrease in total particulate mass, depending on the overall composition of a system and the particle water content, which is related to the hydrophilicity of the different organic and inorganic compounds. Neglecting non-ideality and liquid-liquid phase separations by assuming an ideal mixture leads to an overestimation of the total particulate mass by up to 30% for the composition and RH range considered in the six

  19. Simulation model of pollution spreading in the water bodies affected by mining mill

    Directory of Open Access Journals (Sweden)

    Kalinkina Natalia Mikhailovna

    2015-09-01

    Full Text Available Water bodies of the northern Karelia are polluted by liquid wastes of Kostomukshsky iron ore-dressing mill. The main components of these wastes are potassium ions. The processes of the potassium spreading in lake-river system of the River Kenty were studied using simulation modeling. For water bodies, where chemical observations were not carried out, the reconstruction of data was realized. The parameters of the model (constants of potassium transfer for seven lakes were calculated. These constants reflect the hydrological regime of water bodies and characterize high-speed transfer of potassium in the upstream and downstream, and low transfer rate - in the middle stream. It is shown that the vast majority of potassium (70% is carried out of the system Kenty and enters the lake Srednee Kuito

  20. Process and apparatus for removing layers of liquids floating on the surface of water

    Energy Technology Data Exchange (ETDEWEB)

    1968-11-12

    This apparatus is towed or pushed by suitable means and collects a suitable thickness of the floating liquid and of water. The 2 liquids are then separated, the purified water is rejected outboard, and the polluting liquid is collected in a reservoir of the apparatus, from which it can easily be pumped and recovered in tanks.

  1. Substrate and surfactant effects on the glass-liquid transition of thin water films.

    Science.gov (United States)

    Souda, Ryutaro

    2006-09-07

    Temperature-programmed time-of-flight secondary ion mass spectrometry (TP-TOF-SIMS) and temperature-programmed desorption (TPD) have been used to perform a detailed investigation of the adsorption, desorption, and glass-liquid transition of water on the graphite and Ni(111) surfaces in the temperature range 13-200 K. Water wets the graphite surface at 100-120 K, and the hydrogen-bonded network is formed preferentially in the first monolayer to reduce the number of nonbonding hydrogens. The strongly chemisorbed water molecules at the Ni(111) surface do not form such a network and play a role in stabilizing the film morphology up to 160 K, where dewetting occurs abruptly irrespective of the film thickness. The surface structure of the water film formed on graphite is fluctuated considerably, resulting in deweting at 150-160 K depending on the film thickness. The dewetted patches of graphite are molecularly clean, whereas the chemisorbed water remains on the Ni(111) surface even after evaporation of the film. The abrupt drop in the desorption rate of water molecules at 160 K, which has been attributed to crystallization in the previous TPD studies, is found to disappear completely when a monolayer of methanol is present on the surface. This is because the morphology of supercooled liquid water is changed by the surface tension, and it is quenched by termination of the free OH groups on the surface. The surfactant methanol desorbs above 160 K since the hydrogen bonds of the water molecules are reconstructed. The drastic change in the properties of supercooled liquid water at 160 K should be ascribed to the liquid-liquid phase transition.

  2. Freely accessible water does not decrease consumption of ethanol liquid diets.

    Science.gov (United States)

    de Fiebre, NancyEllen C; de Fiebre, Christopher M

    2003-02-01

    In experimental studies, liquid ethanol diets are usually given as the sole source of nutrition and fluid. Two series of experiments were conducted to examine the effect of freely accessible water on the consumption of ethanol liquid diets in male Long-Evans rats. The consumption of diets and subsequent learning ability of rats were first examined in animals given twice-daily saline injections. One group received diet with no access to water for 12 weeks and was subsequently given free access to water with diets for an additional 12 weeks. A second group was given diet and water ad libitum for 24 weeks. Control animals received an isocaloric sucrose-containing diet (with or without ad libitum access to water). Subsequently, rats were tested for active avoidance learning. In the first 12 weeks, animals with ad libitum access to water drank more diet than did water-restricted animals, and previously water-restricted animals increased their diet consumption when access to water was freely available. All water-restricted animals, in both ethanol- and sucrose-treated groups, showed deficits in active avoidance learning, whereas only ethanol-treated animals in groups with ad libitum access to water showed learning deficits. In the second series of experiments, the effect of saline injections on diet consumption, both in the presence and absence of water, was examined. Although saline injections were associated with decreased diet consumption, there was no effect of free access to water. No differences in blood ethanol concentration were seen among groups. Findings obtained from both series of studies demonstrate that consumption of a Sustacal-based liquid ethanol diet does not decrease if access to water is freely available.

  3. Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

    International Nuclear Information System (INIS)

    Saykally, Richard J; Cappa, Chris D.; Smith, Jared D.; Wilson, Kevin R.; Saykally, Richard J.

    2008-01-01

    Measurements of the total ion yield (TIY) x-ray absorption spectrum (XAS) of liquid water by Wilson et al. (2002 J. Phys.: Condens. Matter 14 L221 and 2001 J. Phys. Chem. B 105 3346) have been revisited in light of new experimental and theoretical efforts by our group. Previously, the TIY spectrum was interpreted as a distinct measure of the electronic structure of the liquid water surface. However, our new results indicate that the previously obtained spectrum may have suffered from as yet unidentified experimental artifacts. Although computational results indicate that the liquid water surface should exhibit a TIY-XAS that is fundamentally distinguishable from the bulk liquid XAS, the new experimental results suggest that the observable TIY-XAS is actually nearly identical in appearance to the total electron yield (TEY-)XAS, which is a bulk probe. This surprising similarity between the observed TIY-XAS and TEY-XAS likely results from large contributions from x-ray induced electron stimulated desorption of ions, and does not necessarily indicate that the electronic structure of the bulk liquid and liquid surface are identical

  4. Numerical simulation of the gas-liquid interaction of a liquid jet in supersonic crossflow

    Science.gov (United States)

    Li, Peibo; Wang, Zhenguo; Sun, Mingbo; Wang, Hongbo

    2017-05-01

    The gas-liquid interaction process of a liquid jet in supersonic crossflow with a Mach number of 1.94 was investigated numerically using the Eulerian-Lagrangian method. The KH (Kelvin-Helmholtz) breakup model was used to calculate the droplet stripping process, and the secondary breakup process was simulated by the competition of RT (Rayleigh-Taylor) breakup model and TAB (Taylor Analogy Breakup) model. A correction of drag coefficient was proposed by considering the compressible effects and the deformation of droplets. The location and velocity models of child droplets after breakup were improved according to droplet deformation. It was found that the calculated spray features, including spray penetration, droplet size distribution and droplet velocity profile agree reasonably well with the experiment. Numerical results revealed that the streamlines of air flow could intersect with the trajectory of droplets and are deflected towards the near-wall region after they enter into spray zone around the central plane. The analysis of gas-liquid relative velocity and droplet deformation suggested that the breakup of droplets mainly occurs around the front region of the spray where gathered a large number of droplets with different sizes. The liquid trailing phenomenon of jet spray which has been discovered by the previous experiment was successfully captured, and a reasonable explanation was given based on the analysis of gas-liquid interaction process.

  5. Water Energy Simulation Toolset

    Energy Technology Data Exchange (ETDEWEB)

    2017-05-17

    The Water-Energy Simulation Toolset (WEST) is an interactive simulation model that helps visualize impacts of different stakeholders on water quantity and quality of a watershed. The case study is applied for the Snake River Basin with the fictional name Cutthroat River Basin. There are four groups of stakeholders of interest: hydropower, agriculture, flood control, and environmental protection. Currently, the quality component depicts nitrogen-nitrate contaminant. Users can easily interact with the model by changing certain inputs (climate change, fertilizer inputs, etc.) to observe the change over the entire system. Users can also change certain parameters to test their management policy.

  6. The structure of liquid water; La structure de l'eau liquide

    Energy Technology Data Exchange (ETDEWEB)

    Marin, B [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1969-07-01

    We have tried to expose a bibliography so complete as possible on structure of liquid water. One synthesis of the different models of water structure is presently impossible, so, we have exposed the main properties of water. We have pointed out the new hypotheses on the electronic structure of water molecule and on the theory of hydrogen bond. After that, we have put together the studies of structure by spectroscopy and given the main deductions of some workers on this subject. We have also exposed the characteristics of processes: relaxation and dielectric constant, influence of temperature on structure. At last, we have considered briefly the partition and thermodynamic functions established from the various models proposed. (author) [French] Nous nous sommes proposes d'ecrire une bibliographie aussi complete que possible sur la structure de l'eau liquide. Apres avoir rappele les differentes tentatives d'etablissement de modele de structure, et s'etre rendu compte qu'une synthese s'averait impossible, il nous est apparu souhaitable d'exposer les principales proprietes de l'eau. C'est ainsi que nous avons donne les hypotheses les plus recentes sur la structure electronique de la molecule d'eau ainsi que celles concernant la theorie de la liaison hydrogene. Puis nous avons rassemble les etudes de structure par spectroscopie et fourni les deductions auxquelles les divers auteurs sont arrives. Nous avons egalement expose les caracteristiques des processus tels que: relaxation et constante dielectrique, l'influence de la temperature sur la structure et enfin nous avons donne brievement les fonctions de partition et les grandeurs thermodynamiques etablies a partir des divers modeles proposes. (auteur)

  7. The Relationship Between Dynamics and Structure in the Far Infrared Absorption Spectrum of Liquid Water

    Energy Technology Data Exchange (ETDEWEB)

    Woods, K.

    2005-01-14

    Using an intense source of far-infrared radiation, the absorption spectrum of liquid water is measured at a temperature ranging from 269 to 323 K. In the infrared spectrum we observe modes that are related to the local structure of liquid water. Here we present a FIR measured spectrum that is sensitive to the low frequency (< 100cm{sup -1}) microscopic details that exist in liquid water.

  8. Characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials.

    Science.gov (United States)

    Kreck, Cara A; Mancera, Ricardo L

    2014-02-20

    Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The T(g) predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials.

  9. 'Transitorion' program for the simulation of the liquid zone evolution against power transients

    International Nuclear Information System (INIS)

    Coutsiers, Ernesto; Rabiti, Arnaldo; Pomerantz, Marcelo E.; Villar, Javier

    2003-01-01

    This work presents a program that allows to simulate the liquid zones evolution against power transients at Embalse nuclear power plant reactor. This program takes into account the dynamic effects of plutonium, samarium, xenon and iodine. It simulates also fuel burning, coolant void and the behavior of the reactor regulating system. The validation, based in the comparison with plant's real cases, gives a maximum error of 7% in liquid zone's average in periods of around 5 days. However, the typical adjustment has a lower error, around 2% in liquid zone's average. As the main conclusions of this work the good adjustment of the results of the code as well as the building of an important economic tool for the power plant could be highlighted. (author )

  10. Pressure-induced transformations in glassy water: A computer simulation study using the TIP4P/2005 model

    Science.gov (United States)

    Wong, Jessina; Jahn, David A.; Giovambattista, Nicolas

    2015-08-01

    We study the pressure-induced transformations between low-density amorphous (LDA) and high-density amorphous (HDA) ice by performing out-of-equilibrium molecular dynamics (MD) simulations. We employ the TIP4P/2005 water model and show that this model reproduces qualitatively the LDA-HDA transformations observed experimentally. Specifically, the TIP4P/2005 model reproduces remarkably well the (i) structure (OO, OH, and HH radial distribution functions) and (ii) densities of LDA and HDA at P = 0.1 MPa and T = 80 K, as well as (iii) the qualitative behavior of ρ(P) during compression-induced LDA-to-HDA and decompression-induced HDA-to-LDA transformations. At the rates explored, the HDA-to-LDA transformation is less pronounced than in experiments. By studying the LDA-HDA transformations for a broad range of compression/decompression temperatures, we construct a "P-T phase diagram" for glassy water that is consistent with experiments and remarkably similar to that reported previously for ST2 water. This phase diagram is not inconsistent with the possibility of TIP4P/2005 water exhibiting a liquid-liquid phase transition at low temperatures. A comparison with previous MD simulation studies of SPC/E and ST2 water as well as experiments indicates that, overall, the TIP4P/2005 model performs better than the SPC/E and ST2 models. The effects of cooling and compression rates as well as aging on our MD simulations results are also discussed. The MD results are qualitatively robust under variations of cooling/compression rates (accessible in simulations) and are not affected by aging the hyperquenched glass for at least 1 μs. A byproduct of this work is the calculation of TIP4P/2005 water's diffusion coefficient D(T) at P = 0.1 MPa. It is found that, for T ≥ 210 K, D(T) ≈ (T - TMCT)-γ as predicted by mode coupling theory and in agreement with experiments. For TIP4P/2005 water, TMCT = 209 K and γ = 2.14, very close to the corresponding experimental values TMCT = 221 K

  11. Boiling water reactor liquid radioactive waste processing system

    International Nuclear Information System (INIS)

    Anon.

    1977-01-01

    The standard sets forth minimum design, construction and performance requirements with due consideration for operation of the liquid radioactive waste processing system for boiling water reactor plants for routine operation including design basis fuel leakage and design basis occurrences. For the purpose of this standard, the liquid radioactive waste processing system begins at the interfaces with the reactor coolant pressure boundary, at the interface valve(s) in lines from other systems and at those sumps and floor drains provided for liquid waste with the potential of containing radioactive material. The system terminates at the point of controlled discharge to the environment, at the point of interface with the waste solidification system and at the point of recycle back to storage for reuse. The standard does not include the reactor coolant clean-up system, fuel pool clean-up system, sanitary waste system, any nonaqueous liquid system or controlled area storm drains

  12. Thermodynamic and kinetic simulation of transient liquid-phase bonding

    Science.gov (United States)

    Lindner, Brad

    The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.

  13. A mass conserving level set method for detailed numerical simulation of liquid atomization

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Kun; Shao, Changxiao [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China); Yang, Yue [State Key Laboratory of Turbulence and Complex Systems, Peking University, Beijing 100871 (China); Fan, Jianren, E-mail: fanjr@zju.edu.cn [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)

    2015-10-01

    An improved mass conserving level set method for detailed numerical simulations of liquid atomization is developed to address the issue of mass loss in the existing level set method. This method introduces a mass remedy procedure based on the local curvature at the interface, and in principle, can ensure the absolute mass conservation of the liquid phase in the computational domain. Three benchmark cases, including Zalesak's disk, a drop deforming in a vortex field, and the binary drop head-on collision, are simulated to validate the present method, and the excellent agreement with exact solutions or experimental results is achieved. It is shown that the present method is able to capture the complex interface with second-order accuracy and negligible additional computational cost. The present method is then applied to study more complex flows, such as a drop impacting on a liquid film and the swirling liquid sheet atomization, which again, demonstrates the advantages of mass conservation and the capability to represent the interface accurately.

  14. New results on water in bulk, nanoconfined, and biological environments

    Science.gov (United States)

    Stanley, H. E.; Kumar, Pradeep; Xu, Limei; Yan, Zhenyu; Mazza, Marco G.; Buldyrev, S. V.; Chen, S.-H.; Mallamace, F.

    2007-12-01

    Water is perhaps the most ubiquitous, and the most essential, of any molecule on earth. Despite decades of research, however, water's puzzling properties are not understood and 63 anomalies that distinguish water from other liquids remain unsolved. We present evidence from experiments and computer simulations supporting the hypothesis that water displays polyamorphism, i.e., water separates into two distinct liquid phases. This concept of a new liquid-liquid critical point is finding application to other liquids as well as water, such as silicon and silica. We also discuss related puzzles, such as the mysterious behavior of water near a biomolecule.

  15. New Mexico cloud super cooled liquid water survey final report 2009.

    Energy Technology Data Exchange (ETDEWEB)

    Beavis, Nick; Roskovensky, John K.; Ivey, Mark D.

    2010-02-01

    Los Alamos and Sandia National Laboratories are partners in an effort to survey the super-cooled liquid water in clouds over the state of New Mexico in a project sponsored by the New Mexico Small Business Assistance Program. This report summarizes the scientific work performed at Sandia National Laboratories during the 2009. In this second year of the project a practical methodology for estimating cloud super-cooled liquid water was created. This was accomplished through the analysis of certain MODIS sensor satellite derived cloud products and vetted parameterizations techniques. A software code was developed to analyze multiple cases automatically. The eighty-one storm events identified in the previous year effort from 2006-2007 were again the focus. Six derived MODIS products were obtained first through careful MODIS image evaluation. Both cloud and clear-sky properties from this dataset were determined over New Mexico. Sensitivity studies were performed that identified the parameters which most influenced the estimation of cloud super-cooled liquid water. Limited validation was undertaken to ensure the soundness of the cloud super-cooled estimates. Finally, a path forward was formulized to insure the successful completion of the initial scientific goals which include analyzing different of annual datasets, validation of the developed algorithm, and the creation of a user-friendly and interactive tool for estimating cloud super-cooled liquid water.

  16. Numerical simulation analysis of four-stage mutation of solid-liquid two-phase grinding

    Science.gov (United States)

    Li, Junye; Liu, Yang; Hou, Jikun; Hu, Jinglei; Zhang, Hengfu; Wu, Guiling

    2018-03-01

    In order to explore the numerical simulation of solid-liquid two-phase abrasive grain polishing and abrupt change tube, in this paper, the fourth order abrupt change tube was selected as the research object, using the fluid mechanics software to simulate,based on the theory of solid-liquid two-phase flow dynamics, study on the mechanism of AFM micromachining a workpiece during polishing.Analysis at different inlet pressures, the dynamic pressure distribution pipe mutant fourth order abrasive flow field, turbulence intensity, discuss the influence of the inlet pressure of different abrasive flow polishing effect.

  17. Numerical simulation on single bubble rising behavior in liquid metal using moving particle semi-implicit method

    International Nuclear Information System (INIS)

    Zuo Juanli; Tian Wenxi; Qiu Suizheng; Chen Ronghua; Su Guanghui

    2011-01-01

    The gas-lift pump in liquid metal cooling fast reactor (LMFR) is an innovational conceptual design to enhance the natural circulation ability of reactor core. The two-phase flow character of gas-liquid metal makes significant improvement of the natural circulation capacity and reactor safety. In present basic study, the rising behavior of a single nitrogen bubble in five kinds of liquid metals (lead bismuth alloy, liquid kalium, sodium, potassium sodium alloy and lithium lead alloy) was numerically simulated using moving particle semi-implicit (MPS) method. The whole growing process of single nitrogen bubble in liquid metal was captured. The bubble shape and rising speed of single nitrogen bubble in each liquid metal were compared. The comparison between simulation results using MPS method and Grace graphical correlation shows a good agreement. (authors)

  18. Model potentials in liquid water ionization by fast electron impact

    International Nuclear Information System (INIS)

    De Sanctis, M L; Stia, C R; Fojón, O A; Politis, M-F; Vuilleumier, R

    2015-01-01

    We study the ionization of water molecules in liquid phase by fast electron impact. We use our previous first-order model within an independent electron approximation that allows the reduction of the multielectronic problem into a monoelectronic one. The initial molecular states of the liquid water are represented in a realistic way through a Wannier orbital formalism. We complete our previous study by taking into account approximately the influence of the passive electrons of the target by means of different model potentials. We compute multiple differential cross sections for the most external orbital 1B 1 and compare them with other results

  19. Water Phase Diagram Is Significantly Altered by Imidazolium Ionic Liquid

    DEFF Research Database (Denmark)

    Chaban, V. V.; Prezhdo, O. V.

    2014-01-01

    We report unusually large changes in the boiling temperature, saturated vapor pressure, and structure of the liquid-vapor interface for a range of 1-butyl-3-methyl tetrafluoroborate, [C4C1IM][BF4]-water mixtures. Even modest molar fractions of [C4C1IM][BF4] significantly affect the phase behavior...... of water, as represented, for instance, by strong negative deviations from Raoult's law, extending far beyond the standard descriptions. The investigation was carried out using classical molecular dynamics employing a specifically refined force field. The changes in the liquid-vapor interface and saturated...

  20. (Liquid + liquid) equilibrium of {l_brace}water + phenol + (1-butanol, or 2-butanol, or tert-butanol){r_brace} systems

    Energy Technology Data Exchange (ETDEWEB)

    Hadlich de Oliveira, Leonardo [School of Chemical Engineering, State University of Campinas, UNICAMP, P.O. Box 6066, 13083-970 Campinas-SP (Brazil); Aznar, Martin, E-mail: maznar@feq.unicamp.b [School of Chemical Engineering, State University of Campinas, UNICAMP, P.O. Box 6066, 13083-970 Campinas-SP (Brazil)

    2010-11-15

    (Liquid + liquid) equilibrium (LLE) and binodal curve data were determined for the systems (water + phenol + tert-butanol) at T = 298.15 K, (water + phenol + 2-butanol) and (water + phenol + 1-butanol) at T = 298.15 K and T = 313.15 K by the combined techniques of densimetry and refractometry. Type I curve (for tert-butanol) and Type II curves (for 1- and 2-butanol) were found. The data were correlated with the NRTL model and the parameters estimated present root mean square deviations below 2% for the system with tert-butanol and lower than 0.8% for the other systems.

  1. Pulse radiolysis study on solvated electrons in ionic liquid with controlling water content

    International Nuclear Information System (INIS)

    Yang Jinfeng; Kondoh, T.; Yoshida, Y.; Nagaishi, R.

    2006-01-01

    Room-temperature ionic liquids, which are nonvolatile and nonflammable, have been proposed as 'green solvents' for new applications in chemical synthesis, separation chemistry, electrochemistry and other areas. In the separation chemistry, the hydrophobic ionic liquids have been practically expected to be alternative to traditional organic solvents for solvent extraction of 4f and 5f elements from the viewpoints of the immiscibility in water, especially in the spent nuclear fuel reprocessing. However, the chemical reaction or kinetics studies are important to apply the ionic liquids for various processes. To understand the effects of ionic liquids on chemical reactions, pulse radiolysis studies of ionic liquid have been carried out on nanosecond scale by using a 27 MeV electron beam and an analyzing light source of xenon lamp. In the experiment, a hydrophobic ionic liquid of diethylmethyl(2-methoxy)ammonium-bis(trifluoromethanesulfonyl)imide (DEMMA-TFSI) salt was used. The ionic liquid of DEMMA-TFSI was prepared by reacting equimolar amounts of diethylmethyl(2-methoxy)ammonium chloride (C 10 H 20 F 6 N 2 O 5 S 2 Cl, >98%, Nisshinbo) with lithium bis(trifluoromethanesulfonyl)imide (LiN(SO 2 CF 3 ) 2 , SynQuest Labs., Inc.) in aqueous solutions at room temperature. The ionic liquid was separated from the aqueous phase, purified by repeated extractions with water to LiCl and excess reagent, and finally dried at 110 degree C under vacuum. The transient absorptions of the ionic liquid were measured at wavelengths from 350 to 1400 nm, in which two photodiodes of silicon ( 1000 nm) were used. The spectrum of solvated electrons in the ionic liquid of DEMMA-TFSI was obtained with an absorption peak of 1060 nm and a wide bandwidth of about 600 nm (FWHM). The decay constant of the solvated electrons in the ionic liquid was 1.54 x 10 7 s -1 , which is independent on the wavelength. The absorption peak of the spectrum was blue-shifted from 1060 to 780 nm with increasing water

  2. Track structure of protons and other light ions in liquid water: applications of the LIonTrack code at the nanometer scale.

    Science.gov (United States)

    Bäckström, G; Galassi, M E; Tilly, N; Ahnesjö, A; Fernández-Varea, J M

    2013-06-01

    The LIonTrack (Light Ion Track) Monte Carlo (MC) code for the simulation of H(+), He(2+), and other light ions in liquid water is presented together with the results of a novel investigation of energy-deposition site properties from single ion tracks. The continuum distorted-wave formalism with the eikonal initial state approximation (CDW-EIS) is employed to generate the initial energy and angle of the electrons emitted in ionizing collisions of the ions with H2O molecules. The model of Dingfelder et al. ["Electron inelastic-scattering cross sections in liquid water," Radiat. Phys. Chem. 53, 1-18 (1998); "Comparisons of calculations with PARTRAC and NOREC: Transport of electrons in liquid water," Radiat. Res. 169, 584-594 (2008)] is linked to the general-purpose MC code PENELOPE/penEasy to simulate the inelastic interactions of the secondary electrons in liquid water. In this way, the extended PENELOPE/penEasy code may provide an improved description of the 3D distribution of energy deposits (EDs), making it suitable for applications at the micrometer and nanometer scales. Single-ionization cross sections calculated with the ab initio CDW-EIS formalism are compared to available experimental values, some of them reported very recently, and the theoretical electronic stopping powers are benchmarked against those recommended by the ICRU. The authors also analyze distinct aspects of the spatial patterns of EDs, such as the frequency of nearest-neighbor distances for various radiation qualities, and the variation of the mean specific energy imparted in nanoscopic targets located around the track. For 1 MeV/u particles, the C(6+) ions generate about 15 times more clusters of six EDs within an ED distance of 3 nm than H(+). On average clusters of two to three EDs for 1 MeV/u H(+) and clusters of four to five EDs for 1 MeV/u C(6+) could be expected for a modeling double strand break distance of 3.4 nm.

  3. The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Skinner, L. B. [X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Mineral Physics Institute, Stony Brook University, Stony Brook, New York, New York 11794-2100 (United States); Galib, M.; Fulton, J. L., E-mail: John.Fulton@pnnl.gov, E-mail: benmore@anl.gov; Mundy, C. J.; Schenter, G. K. [Physical and Computational Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354 (United States); Parise, J. B. [Mineral Physics Institute, Stony Brook University, Stony Brook, New York, New York 11794-2100 (United States); Department of Geosciences, Stony Brook University, Stony Brook, New York, New York 11794-2100 (United States); Photon Sciences Division, Brookhaven National Laboratory, Upton, New York 11973 (United States); Pham, V.-T. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette (France); Center for Quantum Electronics, Institute of Physics, Vietnam Academy of Science and Technology, P.O. Box 429, Boho, Hanoi 10000 (Viet Nam); Benmore, C. J., E-mail: John.Fulton@pnnl.gov, E-mail: benmore@anl.gov [X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2016-04-07

    X-ray diffraction measurements of liquid water are reported at pressures up to 360 MPa corresponding to a density of 0.0373 molecules per Å{sup 3}. The measurements were conducted at a spatial resolution corresponding to Q{sub max} = 16 Å{sup −1}. The method of data analysis and measurement in this study follows the earlier benchmark results reported for water under ambient conditions having a density of 0.0333 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 138, 074506 (2013)] and at 70 °C having a density of 0.0327 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 141, 214507 (2014)]. The structure of water is very different at these three different T and P state points and thus they provide the basis for evaluating the fidelity of molecular simulation. Measurements show that at 360 MPa, the 4 waters residing in the region between 2.3 and 3 Å are nearly unchanged: the peak position, shape, and coordination number are nearly identical to their values under ambient conditions. However, in the region above 3 Å, large structural changes occur with the collapse of the well-defined 2nd shell and shifting of higher shells to shorter distances. The measured structure is compared to simulated structure using intermolecular potentials described by both first-principles methods (revPBE-D3) and classical potentials (TIP4P/2005, MB-pol, and mW). The DFT-based, revPBE-D3, method and the many-body empirical potential model, MB-pol, provide the best overall representation of the ambient, high-temperature, and high-pressure data. The revPBE-D3, MB-pol, and the TIP4P/2005 models capture the densification mechanism, whereby the non-bonded 5th nearest neighbor molecule, which partially encroaches the 1st shell at ambient pressure, is pushed further into the local tetrahedral arrangement at higher pressures by the more distant molecules filling the void space in the network between the 1st and 2nd shells.

  4. Experiment-scale molecular simulation study of liquid crystal thin films

    Science.gov (United States)

    Nguyen, Trung Dac; Carrillo, Jan-Michael Y.; Matheson, Michael A.; Brown, W. Michael

    2014-03-01

    Supercomputers have now reached a performance level adequate for studying thin films with molecular detail at the relevant scales. By exploiting the power of GPU accelerators on Titan, we have been able to perform simulations of characteristic liquid crystal films that provide remarkable qualitative agreement with experimental images. We have demonstrated that key features of spinodal instability can only be observed with sufficiently large system sizes, which were not accessible with previous simulation studies. Our study emphasizes the capability and significance of petascale simulations in providing molecular-level insights in thin film systems as well as other interfacial phenomena.

  5. Improved thermal lattice Boltzmann model for simulation of liquid-vapor phase change

    Science.gov (United States)

    Li, Qing; Zhou, P.; Yan, H. J.

    2017-12-01

    In this paper, an improved thermal lattice Boltzmann (LB) model is proposed for simulating liquid-vapor phase change, which is aimed at improving an existing thermal LB model for liquid-vapor phase change [S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037]. First, we emphasize that the replacement of ∇ .(λ ∇ T ) /∇.(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) is an inappropriate treatment for diffuse interface modeling of liquid-vapor phase change. Furthermore, the error terms ∂t 0(T v ) +∇ .(T vv ) , which exist in the macroscopic temperature equation recovered from the previous model, are eliminated in the present model through a way that is consistent with the philosophy of the LB method. Moreover, the discrete effect of the source term is also eliminated in the present model. Numerical simulations are performed for droplet evaporation and bubble nucleation to validate the capability of the model for simulating liquid-vapor phase change. It is shown that the numerical results of the improved model agree well with those of a finite-difference scheme. Meanwhile, it is found that the replacement of ∇ .(λ ∇ T ) /∇ .(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) leads to significant numerical errors and the error terms in the recovered macroscopic temperature equation also result in considerable errors.

  6. Polarized View of Supercooled Liquid Water Clouds

    Science.gov (United States)

    Alexandrov, Mikhail D.; Cairns, Brian; Van Diedenhoven, Bastiaan; Ackerman, Andrew S.; Wasilewski, Andrzej P.; McGill, Matthew J.; Yorks, John E.; Hlavka, Dennis L.; Platnick, Steven E.; Arnold, G. Thomas

    2016-01-01

    Supercooled liquid water (SLW) clouds, where liquid droplets exist at temperatures below 0 C present a well known aviation hazard through aircraft icing, in which SLW accretes on the airframe. SLW clouds are common over the Southern Ocean, and climate-induced changes in their occurrence is thought to constitute a strong cloud feedback on global climate. The two recent NASA field campaigns POlarimeter Definition EXperiment (PODEX, based in Palmdale, California, January-February 2013) and Studies of Emissions and Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys (SEAC4RS, based in Houston, Texas in August- September 2013) provided a unique opportunity to observe SLW clouds from the high-altitude airborne platform of NASA's ER-2 aircraft. We present an analysis of measurements made by the Research Scanning Polarimeter (RSP) during these experiments accompanied by correlative retrievals from other sensors. The RSP measures both polarized and total reflectance in 9 spectral channels with wavelengths ranging from 410 to 2250 nm. It is a scanning sensor taking samples at 0.8deg intervals within 60deg from nadir in both forward and backward directions. This unique angular resolution allows for characterization of liquid water droplet size using the rainbow structure observed in the polarized reflectances in the scattering angle range between 135deg and 165deg. Simple parametric fitting algorithms applied to the polarized reflectance provide retrievals of the droplet effective radius and variance assuming a prescribed size distribution shape (gamma distribution). In addition to this, we use a non-parametric method, Rainbow Fourier Transform (RFT),which allows retrieval of the droplet size distribution without assuming a size distribution shape. We present an overview of the RSP campaign datasets available from the NASA GISS website, as well as two detailed examples of the retrievals. In these case studies we focus on cloud fields with spatial features

  7. Liquid interfacial water and brines in the upper surface of Mars

    Science.gov (United States)

    Moehlmann, Diedrich

    2013-04-01

    Liquid interfacial water and brines in the upper surface of Mars Diedrich T.F. Möhlmann DLR Institut für Planetenforschung, Rutherfordstr. 2, D - 12489 Berlin, Germany dirk.moehlmann@dlr.de Interfacial water films and numerous brines are known to remain liquid at temperatures far below 0° C. The physical processes behind are described in some detail. Deliquescence, i.e. the liquefaction of hygroscopic salts at the threshold of a specific "Deliquescence Relative Humidity", is shown to be that process, which on present Mars supports the formation of stable interfacial water and bulk liquids in form of temporary brines on and in a salty upper surface of present Mars in a diurnally temporary and repetitive process. Temperature and relative humidity are the governing conditions for deliquescence (and the counterpart "efflorescence") to evolve. The current thermo-dynamical conditions on Mars support these processes to evolve on present Mars. The deliquescence-driven presence of liquid brines in the soil of the upper surface of Mars can expected to be followed by physical and chemical processes like "surface cementation", down-slope flows, and physical and chemical weathering processes. A remarkable and possibly also biologically relevant evolution towards internally interfacial water bearing structures of dendritic capillaries is related to their freezing - thawing driven formation. The internal walls of these network-pores or -tubes can be covered by films of interfacial water, providing that way possibly habitable crack-systems in soil and rock. These evolutionary processes of networks, driven by their tip-growth, can expected to be ongoing also at present.

  8. 3D numerical simulation on heat transfer performance of a cylindrical liquid immersion solar receiver

    International Nuclear Information System (INIS)

    Xiang Haijun; Wang Yiping; Zhu Li; Han Xinyue; Sun Yong; Zhao Zhengjian

    2012-01-01

    Highlights: ► Establishment of a three-dimensional numerical simulation model of a cylindrical liquid immersion solar receiver. ► Determination of model parameters and validation of the model by using the real-collected data. ► Optimization of liquid flow rate and fin’s structure for better heat transfer performance. - Abstract: Liquid immersion cooling for a cylindrical solar receiver in a dish concentrator photovoltaic system has been experimentally verified to be a promising method of removing surplus heat from densely packed solar cells. In the present study, a three-dimensional (3D) numerical simulation model of the prototype was established for better understanding the mechanism of the direct-contact heat transfer process. With the selection of standard k–ε turbulent model, the detailed simulation results of velocity field and temperature characteristics were obtained. The heat transfer performance of two structural modules (bare module and finned module) under actual weather conditions was simulated. It was found that the predicted temperature distribution of the two structural modules at the axial and lateral direction was in good agreement with the experimental data. Based on the validated simulation model, the influence of liquid flow rate and module geometric parameters on the cell temperature was then investigated. The simulated results indicated that the cell module with fin height of 4 mm and fin number of 11 has the best heat transfer performance and will be used in further works.

  9. Differences and similarity in the dynamic and acoustic properties of gas microbubbles in liquid mercury and water

    International Nuclear Information System (INIS)

    Ida, Masato; Haga, Katsuhiro; Kogawa, Hiroyuki; Naoe, Takashi; Futakawa, Masatoshi

    2010-01-01

    Differences and similarities in the dynamics of microbubbles in liquid mercury and water are clarified and summarized in order to evaluate the validity and usefulness of experiments with water as an alternative to experiments with mercury. Pressure-wave induced cavitation in liquid mercury is of particular concern in the high-power pulsed neutron sources working in Japan and the U.S. Toward suppressing the pressure waves and cavitation, injection of gas microbubbles into liquid mercury has been attempted. However, many difficulties arise in mercury experiments mainly because liquid mercury is an opaque liquid. Hence we and collaborators have performed water experiments as an alternative, in conjunction with mercury experiments. In this paper, we discussed how we should use the result with water and how we can make the water experiments meaningful. The non-dimensional numbers of bubbly liquids and bubbles' rise velocity, coalescence frequency, and response to heat input were investigated theoretically for both mercury and water. A suggestion was made to 'see through' bubble distribution in flowing mercury from the result of water study, and a notable similarity was found in the effect of bubbles to absorb thermal expansion of the liquids. (author)

  10. Modeling the Liquid Water Transport in the Gas Diffusion Layer for Polymer Electrolyte Membrane Fuel Cells Using a Water Path Network

    Directory of Open Access Journals (Sweden)

    Dietmar Gerteisen

    2013-09-01

    Full Text Available In order to model the liquid water transport in the porous materials used in polymer electrolyte membrane (PEM fuel cells, the pore network models are often applied. The presented model is a novel approach to further develop these models towards a percolation model that is based on the fiber structure rather than the pore structure. The developed algorithm determines the stable liquid water paths in the gas diffusion layer (GDL structure and the transitions from the paths to the subsequent paths. The obtained water path network represents the basis for the calculation of the percolation process with low calculation efforts. A good agreement with experimental capillary pressure-saturation curves and synchrotron liquid water visualization data from other literature sources is found. The oxygen diffusivity for the GDL with liquid water saturation at breakthrough reveals that the porosity is not a crucial factor for the limiting current density. An algorithm for condensation is included into the model, which shows that condensing water is redirecting the water path in the GDL, leading to an improved oxygen diffusion by a decreased breakthrough pressure and changed saturation distribution at breakthrough.

  11. A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

    Science.gov (United States)

    Klähn, Marco; Seduraman, Abirami; Wu, Ping

    2008-11-06

    We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes

  12. Liquid velocity in upward and downward air-water flows

    International Nuclear Information System (INIS)

    Sun Xiaodong; Paranjape, Sidharth; Kim, Seungjin; Ozar, Basar; Ishii, Mamoru

    2004-01-01

    Local characteristics of the liquid phase in upward and downward air-water two-phase flows were experimentally investigated in a 50.8-mm inner-diameter round pipe. An integral laser Doppler anemometry (LDA) system was used to measure the axial liquid velocity and its fluctuations. No effect of the flow direction on the liquid velocity radial profile was observed in single-phase liquid benchmark experiments. Local multi-sensor conductivity probes were used to measure the radial profiles of the bubble velocity and the void fraction. The measurement results in the upward and downward two-phase flows are compared and discussed. The results in the downward flow demonstrated that the presence of the bubbles tended to flatten the liquid velocity radial profile, and the maximum liquid velocity could occur off the pipe centerline, in particular at relatively low flow rates. However, the maximum liquid velocity always occurred at the pipe center in the upward flow. Also, noticeable turbulence enhancement due to the bubbles in the two-phase flows was observed in the current experimental flow conditions. Furthermore, the distribution parameter and the void-weighted area-averaged drift velocity were obtained based on the definitions

  13. Shallow transient liquid water environments on present-day mars, and their implications for life

    Science.gov (United States)

    Jones, Eriita G.

    2018-05-01

    The identification and characterisation of subsurface liquid water environments on Mars are of high scientific interest. Such environments have the potential to support microbial life, and, more broadly, to develop our understanding of the habitability of planets and moons beyond Earth. Given our current state of knowledge of life on Earth, three pre-requisites are necessary for an environment to be considered 'habitable' and therefore capable of supporting terrestrial-like life: energy, biogenic elements, and liquid water with a sufficiently high water activity. The surface of Mars today is predominately cold and dry, and any liquid water exposed to the atmosphere will vaporise or freeze on timescales of hours to days. These conditions have likely persisted for much of the last 10 million years, and perhaps longer. Despite this, briny liquid water flows (Recurrent Slope Linea) have been observed in a number of locations in the present-day. This review examines evidence from the Phoenix Lander (2008) and the Mars Science Laboratory (2012-current), to assess the occurrence of habitable conditions in the shallow Martian regolith. It will be argued that shallow, transient, liquid water brines are potentially habitable by microbial life, are likely a widespread occurrence on Mars, and that future exploration aimed at finding present-day habitable conditions and potential biology should 'follow the salt'.

  14. Predicting glass-to-glass and liquid-to-liquid phase transitions in supercooled water using classical nucleation theory

    Science.gov (United States)

    Tournier, Robert F.

    2018-01-01

    Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on temperature. The classical nucleation equation of these phases is completed by this quantity existing at all temperatures, a pressure contribution, and an enthalpy excess. This equation leads to two homogeneous nucleation temperatures in each liquid phase; the first one (Tn- below Tm) being the formation temperature of an "ordered" liquid phase and the second one corresponding to the overheating temperature (Tn+ above Tm). Thermodynamic properties, double glass transition temperatures, sharp enthalpy and volume changes are predicted in agreement with experimental results. The first-order transition line at TLL = 0.833 × Tm between fragile and strong liquids joins two critical points. Glass phase above Tg becomes "ordered" liquid phase disappearing at TLL at low pressure and at Tn+ = 1.302 × Tm at high pressure.

  15. (Liquid + liquid) equilibria of (water + linalool + limonene) ternary system at T = (298.15, 308.15, and 318.15) K

    International Nuclear Information System (INIS)

    Gramajo de Doz, Monica B.; Cases, Alicia M.; Solimo, Horacio N.

    2008-01-01

    (Liquid + liquid) equilibrium (LLE) data for {water (1) + linalool (2) + limonene (3)} ternary system at T = (298.15, 308.15, and 318.15 ± 0.05) K are reported. The organic chemicals were quantified by gas chromatography using a flame ionisation detector while water was quantified using a thermal conductivity detector. The effect of the temperature on (liquid + liquid) equilibrium is determined and discussed. Experimental data for the ternary mixture are compared with values calculated by the NRTL and UNIQUAC equations, and predicted by means of the UNIFAC group contribution method. It is found that the UNIQUAC and NRTL models provide a good correlation of the solubility curve at these three temperatures, while comparing the calculated values with the experimental ones, the best fit is obtained with the NRTL model. Finally, the UNIFAC model provides poor results, since it predicts a greater heterogeneous region than experimentally observed

  16. Influence of the temperature on the (liquid + liquid) phase equilibria of (water + 1-propanl + linalool or geraniol)

    International Nuclear Information System (INIS)

    Wan, Li; Li, Hengde; Huang, Cheng; Feng, Yuqing; Chu, Guoqiang; Zheng, Yuying; Tan, Wei; Qin, Yanlin; Sun, Dalei; Fang, Yanxiong

    2017-01-01

    Highlights: • Ternary LLEs containing linalool and geraniol are presented. • Distribution ratios of 1-propanol in the mixtures are examined. • Influence of the temperature on the LLE is studied. • The LLE data were correlated using the NRTL and UNIQUAC models. - Abstract: Linalool and geraniol are the primary components of rose oil, palmarosa oil, and citronella oil and many other essential oils, and two important compounds used in the flavour and fragrance, cosmetic or pharmaceutical industries. Phase equilibria (LLE, VLE, solubility, etc.) and related thermodynamic properties of a mixture are essential in the processes design and control of mass transfer process. In this work, experimental (liquid + liquid) equilibria data of the systems (water + 1-propanl + linalool) and (water + 1-propanl + geraniol) are presented. The (liquid + liquid) equilibria of both systems were determined with a tie-line method at T = (283.15, 298.15 and 313.15) K under atmospheric pressure. The well-known Hand, Bachman and Othmer–Tobias equations were used to test the reliability of the experimental values. The influence of the temperature on the (liquid + liquid) phase equilibria of the mixtures, the binodal curves and distribution ratios of 1-propanl are shown and discussed. Moreover, the NRTL and UNIQUAC models were applied to fit the data for both ternary systems. The interaction parameters obtained from both models successfully correlated the equilibrium compositions. Furthermore, the ternary systems could be represented using the binary parameters of the thermodynamic model with a function of temperature.

  17. Experimental Observation of Bulk Liquid Water Structure in ``No Man's Land''

    Science.gov (United States)

    Sellberg, Jonas; McQueen, Trevor; Huang, Congcong; Loh, Duane; Laksmono, Hartawan; Sierra, Raymond; Hampton, Christina; Starodub, Dmitri; Deponte, Daniel; Martin, Andrew; Barty, Anton; Wikfeldt, Thor; Schlesinger, Daniel; Pettersson, Lars; Beye, Martin; Nordlund, Dennis; Weiss, Thomas; Feldkamp, Jan; Caronna, Chiara; Seibert, Marvin; Messerschmidt, Marc; Williams, Garth; Boutet, Sebastien; Bogan, Michael; Nilsson, Anders

    2013-03-01

    Experiments on pure bulk water below about 235 K have so far been difficult: water crystallization occurs very rapidly below the homogeneous nucleation temperature of 232 K and above 160 K, leading to a ``no man's land'' devoid of experimental results regarding the structure. Here, we demonstrate a new, general experimental approach to study the structure of liquid states at supercooled conditions below their limit of homogeneous nucleation. We use femtosecond x-ray pulses generated by the LCLS x-ray laser to probe evaporatively cooled droplets of supercooled bulk water and find experimental evidence for the existence of metastable bulk liquid water down to temperatures of 223 K in the previously largely unexplored ``no man's land''. We acknoweledge NSF (CHE-0809324), Office of Basic Energy Sciences, and the Swedish Research Council for financial support.

  18. Heaters to simulate fuel pins for heat transfer tests in single-phase liquid-metal-flow

    International Nuclear Information System (INIS)

    Casal, V.; Graf, E.; Hartmann, W.

    1976-09-01

    The development of heaters for thermal simulation of the fuel elements of liquid metal cooled fast breeder reactors (SNR) is reported. Beginning with the experimental demands various heating methods are discussed for thermodynamic investigations of the heat transfer in liquid metals. Then a preferred heater rod is derived to simulate the fuel pins of a SNR. Finally it is reported on the fabrication and the operation practice. (orig.) [de

  19. Alternative solvent-based methyl benzoate vortex-assisted dispersive liquid-liquid microextraction for the high-performance liquid chromatographic determination of benzimidazole fungicides in environmental water samples.

    Science.gov (United States)

    Santaladchaiyakit, Yanawath; Srijaranai, Supalax

    2014-11-01

    Vortex-assisted dispersive liquid-liquid microextraction using methyl benzoate as an alternative extraction solvent for extracting and preconcentrating three benzimidazole fungicides (i.e., carbendazim, thiabendazole, and fluberidazole) in environmental water samples before high-performance liquid chromatographic analysis has been developed. The selected microextraction conditions were 250 μL of methyl benzoate containing 300 μL of ethanol, 1.0% w/v sodium acetate, and vortex agitation speed of 2100 rpm for 30 s. Under optimum conditions, preconcentration factors were 14.5-39.0 for the target fungicides. Limits of detection were obtained in the range of 0.01-0.05 μg/L. The proposed method was then applied to surface water samples and the recovery evaluations at three spiked concentration levels of 5, 30, and 50 μg/L were obtained in the range of 77.4-110.9% with the relative standard deviation water samples. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Study on novel ionic liquids as extracting agent for priority metals from waste waters

    International Nuclear Information System (INIS)

    Fischer, L.; Falta, T.; Stingeder, G.; Koellensperger, G.; Hann, S.; Kogelnig, D.; Stojanovic, A.; Krachler, R.; Keppler, B.K.

    2009-01-01

    Full text: As the new EU Water Framework Directive (2000/60/EC) sets high environmental quality standards for priority substances in surface water, effective procedures for wastewater treatment are required. The characteristics of ionic liquids (IL) can be adjusted by modifying their ionic composition for liquid-liquid extraction of metals and metal containing compounds (Cd, Hg, Ni, Pb, tributyltin, cancerostatic platinum compounds) from the water phase. The potential of novel IL for selective removal of the above mentioned substances regarding extraction time, pH and matrix were determined by ICPSFMS, HPLC-ICPMS and GC-ICPMS measurements. (author)

  1. Seasonally-Active Water on Mars: Vapour, Ice, Adsorbate, and the Possibility of Liquid

    Science.gov (United States)

    Richardson, M. I.

    2002-12-01

    southern caps. Similar climate-models of the water cycle also do not need much exchangeable adsorbed water in order to explain the observed vapour distributions. The possibility of liquid water is tantalizing, but difficult to definitively judge. On scales greater than a meter or so, Mars is most definitely well away from the water triple point--although the surface pressure can exceed 6.1 mbars, the partial pressure of water vapor (to which the triple point refers) is at best orders of magnitude lower. Several careful studies have shown, however, that locally transient (meta-stable) liquid is possible, if the net heating of ice deposits is high enough. This process is aided if the total surface pressure exceeds 6.1mbar (this prevents boiling, or the explosive loss of vapour into the atmosphere) or if the liquid is covered by a thin ice shell, and is only possible if surface temperatures exceed 273K (for pure water, or the appropriate eutectic for brines) and if ice is present. The former challenge is much easier to meet than the latter. The melt scenario requires that ice deposited in winter must be protected from sublimation as surface temperatures increase in spring, but then exposed to the peak of solar heating in summer. Available spacecraft observations of seasonal water will be discussed with the aid of GCM model simulations, and examined in the context of water distributions and phases.

  2. PREFACE: Water at interfaces Water at interfaces

    Science.gov (United States)

    Gallo, P.; Rovere, M.

    2010-07-01

    This special issue is devoted to illustrating important aspects and significant results in the field of modeling and simulation of water at interfaces with solutes or with confining substrates, focusing on a range of temperatures from ambient to supercooled. Understanding the behavior of water, in contact with different substrates and/or in solutions, is of pivotal importance for a wide range of applications in physics, chemistry and biochemistry. Simulations of confined and/or interfacial water are also relevant for testing how different its behavior is with respect to bulk water. Simulations and modeling in this field are of particular importance when studying supercooled regions where water shows anomalous properties. These considerations motivated the organization of a workshop at CECAM in the summer of 2009 which aimed to bring together scientists working with computer simulations on the properties of water in various environments with different methodologies. In this special issue, we collected a variety of interesting contributions from some of the speakers of the workshop. We have roughly classified the contributions into four groups. The papers of the first group address the properties of interfacial and confined water upon supercooling in an effort to understand the relation with anomalous behavior of supercooled bulk water. The second group deals with the specific problem of solvation. The next group deals with water in different environments by considering problems of great importance in technological and biological applications. Finally, the last group deals with quantum mechanical calculations related to the role of water in chemical processes. The first group of papers is introduced by the general paper of Stanley et al. The authors discuss recent progress in understanding the anomalies of water in bulk, nanoconfined, and biological environments. They present evidence that liquid water may display 'polymorphism', a property that can be present in

  3. Optimizing a Water Simulation based on Wavefront Parameter Optimization

    OpenAIRE

    Lundgren, Martin

    2017-01-01

    DICE, a Swedish game company, wanted a more realistic water simulation. Currently, most large scale water simulations used in games are based upon ocean simulation technology. These techniques falter when used in other scenarios, such as coastlines. In order to produce a more realistic simulation, a new one was created based upon the water simulation technique "Wavefront Parameter Interpolation". This technique involves a rather extensive preprocess that enables ocean simulations to have inte...

  4. Pressure evolution of the high-frequency sound velocity in liquid water

    International Nuclear Information System (INIS)

    Krisch, M.; Sette, F.; D'Astuto, M.; Lorenzen, M.; Mermet, A.; Monaco, G.; Verbeni, R.; Loubeyre, P.; Le Toullec, R.; Ruocco, G.; Cunsolo, A.

    2002-01-01

    The high-frequency sound velocity v ∞ of liquid water has been determined to densities of 1.37 g/cm 3 by inelastic x-ray scattering. In comparison to the hydrodynamic sound velocity v 0 , the increase of v ∞ with density is substantially less pronounced, indicating that, at high density, the hydrogen-bond network is decreasingly relevant to the physical properties of liquid water. Furthermore, we observe an anomaly in v ∞ at densities around 1.12 g/cm 3 , contrasting the smooth density evolution of v 0

  5. Biochemical process of low level radioactive liquid simulation waste containing detergent

    International Nuclear Information System (INIS)

    Kundari, Noor Anis; Putra, Sugili; Mukaromah, Umi

    2015-01-01

    Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10 −5 Ci/m 3 . The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod’s model and the decreasing of COD and BOD were first order with the rate constant of 0.01 hour −1

  6. Biochemical process of low level radioactive liquid simulation waste containing detergent

    Energy Technology Data Exchange (ETDEWEB)

    Kundari, Noor Anis, E-mail: nooranis@batan.go.id; Putra, Sugili; Mukaromah, Umi [Sekolah Tinggi Teknologi Nuklir – Badan Tenaga Nuklir Nasional Jl. Babarsari P.O. BOX 6101 YKBB Yogyakarta 55281 Telp : (0274) 48085, 489716, Fax : (0274) 489715 (Indonesia)

    2015-12-29

    Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10{sup −5} Ci/m{sup 3}. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod’s model and the decreasing of COD and BOD were first order with the rate constant of 0

  7. Biochemical process of low level radioactive liquid simulation waste containing detergent

    Science.gov (United States)

    Kundari, Noor Anis; Putra, Sugili; Mukaromah, Umi

    2015-12-01

    Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10-5 Ci/m3. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod's model and the decreasing of COD and BOD were first order with the rate constant of 0.01 hour-1.

  8. Effect of surface free energies on the heterogeneous nucleation of water droplet: A molecular dynamics simulation approach

    Energy Technology Data Exchange (ETDEWEB)

    Xu, W.; Lan, Z.; Peng, B. L.; Wen, R. F.; Ma, X. H., E-mail: xuehuma@dlut.edu.cn [Liaoning Provincial Key Laboratory of Clean Utilization of Chemical Resources, Institute of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China)

    2015-02-07

    Heterogeneous nucleation of water droplet on surfaces with different solid-liquid interaction intensities is investigated by molecular dynamics simulation. The interaction potentials between surface atoms and vapor molecules are adjusted to obtain various surface free energies, and the nucleation process and wetting state of nuclei on surfaces are investigated. The results indicate that near-constant contact angles are already established for nano-scale nuclei on various surfaces, with the contact angle decreasing with solid-liquid interaction intensities linearly. Meanwhile, noticeable fluctuation of vapor-liquid interfaces can be observed for the nuclei that deposited on surfaces, which is caused by the asymmetric forces from vapor molecules. The formation and growth rate of nuclei are increasing with the solid-liquid interaction intensities. For low energy surface, the attraction of surface atoms to water molecules is comparably weak, and the pre-existing clusters can depart from the surface and enter into the bulk vapor phase. The distribution of clusters within the bulk vapor phase becomes competitive as compared with that absorbed on surface. For moderate energy surfaces, heterogeneous nucleation predominates and the formation of clusters within bulk vapor phase is suppressed. The effect of high energy particles that embedded in low energy surface is also discussed under the same simulation system. The nucleation preferably initiates on the high energy particles, and the clusters that formed on the heterogeneous particles are trapped around their original positions instead of migrating around as that observed on smooth surfaces. This feature makes it possible for the heterogeneous particles to act as fixed nucleation sites, and simulation results also suggest that the number of nuclei increases monotonously with the number of high energy particles. The growth of nuclei on high energy particles can be divided into three sub-stages, beginning with the formation

  9. Track-structure simulations for charged particles.

    Science.gov (United States)

    Dingfelder, Michael

    2012-11-01

    Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

  10. Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements.

    Science.gov (United States)

    Yasaka, Yoshiro; Klein, Michael L; Nakahara, Masaru; Matubayasi, Nobuyuki

    2012-02-21

    The rotational dynamics of benzene and water in the ionic liquid (IL) 1-butyl-3-methylimidazolium chloride are studied using molecular dynamics (MD) simulation and NMR T(1) measurements. MD trajectories based on an effective potential are used to calculate the (2)H NMR relaxation time, T(1) via Fourier transform of the relevant rotational time correlation function, C(2R)(t). To compensate for the lack of polarization in the standard fixed-charge modeling of the IL, an effective ionic charge, which is smaller than the elementary charge is employed. The simulation results are in closest agreement with NMR experiments with respect to the temperature and Larmor frequency dependencies of T(1) when an effective charge of ±0.5e is used for the anion and the cation, respectively. The computed C(2R)(t) of both solutes shows a bi-modal nature, comprised of an initial non-diffusive ps relaxation plus a long-time ns tail extending to the diffusive regime. Due to the latter component, the solute dynamics is not under the motional narrowing condition with respect to the prevalent Larmor frequency. It is shown that the diffusive tail of the C(2R)(t) is most important to understand frequency and temperature dependencies of T(1) in ILs. On the other hand, the effect of the initial ps relaxation is an increase of T(1) by a constant factor. This is equivalent to an "effective" reduction of the quadrupolar coupling constant (QCC). Thus, in the NMR T(1) analysis, the rotational time correlation function can be modeled analytically in the form of aexp (-t/τ) (Lipari-Szabo model), where the constant a, the Lipari-Szabo factor, contains the integrated contribution of the short-time relaxation and τ represents the relaxation time of the exponential (diffusive) tail. The Debye model is a special case of the Lipari-Szabo model with a = 1, and turns out to be inappropriate to represent benzene and water dynamics in ILs since a is as small as 0.1. The use of the Debye model would result in

  11. The dynamical simulation of transient three-dimensional cryogenic liquid sloshing oscillations under low-gravity and microgravity

    Science.gov (United States)

    Chi, Yong Mann

    A numerical simulation model has been developed for the dynamical behavior of spacecraft propellant, both during the draining and the closing of the tank outlet at the onset of suction dip affected by the asymmetric combined gravity gradient and gravity jitter accelerations. In particular the effect of the surface tension of the fluids in the partially filled dewar (applicable to the Gravity Probe-B spacecraft dewar tank and fuel tanks for a liquid rocket) with rotation has been simulated and investigated. Two different cases of accelerations, one with gravity jitter dominated and the other equally weighted between gravity gradient and gravity jitter accelerations, are studied. In the development of this numerical simulation model, the NASA-VOF3D has been used as a supplement to the numerical program of this dissertation. The NASA-VOF3D code has been used for performing the three-dimensional incompressible flows with free surface. This is also used for controlling liquid sloshing inside the tank when the spacecraft is orbiting. To keep track of the location of the liquid, the fractional volume of fluid (VOF) technique was used. The VOF is based on the indicator function of the region occupied by the liquid with an Eulerian approach to solve the free surface phenomena between liquid and gas phases. For the calculation of surface tension force, the VOF model is also used. The newly developed simulation model is used to investigate the characteristics of liquid hydrogen draining in terms of the residual amount of trapped liquid at the onset of the suction dip and residual liquid volume at the time the dip of the liquid-vapor interface formed. This investigation simulates the characteristics of liquid oscillations due to liquid container outlet shut-off at the onset of suction dip. These phenomena checked how these mechanisms affected the excitation of slosh waves during the course of liquid draining and after shut-off tank outlet. In the present study, the dynamical

  12. Simulations of the structure and dynamics of nanoparticle-based ionic liquids

    KAUST Repository

    Hong, Bingbing; Chremos, Alexandros; Panagiotopoulos, Athanassios Z.

    2012-01-01

    We use molecular dynamics simulations over microsecond time scales to study the structure and dynamics of coarse-grained models for nanoparticle-based ionic liquids. The systems of interest consist of particles with charged surface groups and linear

  13. Rapid pretreatment and determination of bisphenol A in water samples based on vortex-assisted liquid-liquid microextraction followed by high-performance liquid chromatography with fluorescence detection.

    Science.gov (United States)

    Yang, Xiao; Diao, Chun-Peng; Sun, Ai-Ling; Liu, Ren-Min

    2014-10-01

    A method for the rapid pretreatment and determination of bisphenol A in water samples based on vortex-assisted liquid-liquid microextraction followed by high-performance liquid chromatography with fluorescence detection was proposed in this paper. A simple apparatus consisting of a test tube and a cut-glass dropper was designed and applied to collect the floating extraction drop in liquid-liquid microextraction when low-density organic solvent was used as the extraction solvent. Solidification and melting steps that were tedious but necessary once the low-density organic solvent used as extraction solvent could be avoided by using this apparatus. Bisphenol A was selected as model pollutant and vortex-assisted liquid-liquid microextraction was employed to investigate the usefulness of the apparatus. High-performance liquid chromatography with fluorescence detection was selected as the analytical tool for the detection of bisphenol A. The linear dynamic range was from 0.10 to 100 μg/L for bisphenol A, with good squared regression coefficient (r(2) = 0.9990). The relative standard deviation (n = 7) was 4.7% and the limit of detection was 0.02 μg/L. The proposed method had been applied to the determination of bisphenol A in natural water samples and was shown to be economical, fast, and convenient. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Deuterium isotope separation factor between hydrogen and liquid water

    International Nuclear Information System (INIS)

    Rolston, J.H.; den Hartog, J.; Butler, J.P.

    1976-01-01

    The overall deuterium isotope separation factor between hydrogen and liquid water, α, has been measured directly for the first time between 280 and 370 0 K. The data are in good agreement with values of α calculated from literature data on the equilibrium constant for isotopic exchange between hydrogen and water vapor, K 1 , and the liquid-vapor separation factor, α/sub V/. The temperature dependence of α over the range 273-473 0 K based upon these new experimental results and existing literature data is given by the equation ln α = -0.2143 + (368.9/T) + (27,870/T 2 ). Measurements on α/sub V/ given in the literature have been surveyed and the results are summarized over the same temperature range by the equation ln α/sub V/ = 0.0592 - (80.3/T) +

  15. Water hammer phenomena occurring in nuclear power installations while filling horizontal pipe containing saturated steam with liquid

    Energy Technology Data Exchange (ETDEWEB)

    Selivanov, Y.F.; Kirillov, P.L.; Yefanov, A.D. [Institute of Physics and Power Engineering, Obninsk (Russian Federation)

    1995-09-01

    The potentiality of the water hammer occurrence in nuclear reactor loop components has been considered under the conditions of filling a steam-containing pipeline leg involving horizontal and vertical sections with liquid subcooled to the saturation temperature. As a result of free discharging from the tank, the liquid enters the horizontal pipeline. When the liquid slug formation in the pipeline is fulfilled. The pressure drop being occurred in steam flowing along the pipelines causes the liquid slug to move to the pipeline inlet. When the liquid slug decelerates, a water hammer occurs. This mechanism of water hammer occurrence is tested by experiments. The regimes of the occurrence of multiple considerable water hammers were identified.

  16. Water hammer phenomena occurring in nuclear power installations while filling horizontal pipe containing saturated steam with liquid

    International Nuclear Information System (INIS)

    Selivanov, Y.F.; Kirillov, P.L.; Yefanov, A.D.

    1995-01-01

    The potentiality of the water hammer occurrence in nuclear reactor loop components has been considered under the conditions of filling a steam-containing pipeline leg involving horizontal and vertical sections with liquid subcooled to the saturation temperature. As a result of free discharging from the tank, the liquid enters the horizontal pipeline. When the liquid slug formation in the pipeline is fulfilled. The pressure drop being occurred in steam flowing along the pipelines causes the liquid slug to move to the pipeline inlet. When the liquid slug decelerates, a water hammer occurs. This mechanism of water hammer occurrence is tested by experiments. The regimes of the occurrence of multiple considerable water hammers were identified

  17. Mass imbalances in EPANET water-quality simulations

    Science.gov (United States)

    Davis, Michael J.; Janke, Robert; Taxon, Thomas N.

    2018-04-01

    EPANET is widely employed to simulate water quality in water distribution systems. However, in general, the time-driven simulation approach used to determine concentrations of water-quality constituents provides accurate results only for short water-quality time steps. Overly long time steps can yield errors in concentration estimates and can result in situations in which constituent mass is not conserved. The use of a time step that is sufficiently short to avoid these problems may not always be feasible. The absence of EPANET errors or warnings does not ensure conservation of mass. This paper provides examples illustrating mass imbalances and explains how such imbalances can occur because of fundamental limitations in the water-quality routing algorithm used in EPANET. In general, these limitations cannot be overcome by the use of improved water-quality modeling practices. This paper also presents a preliminary event-driven approach that conserves mass with a water-quality time step that is as long as the hydraulic time step. Results obtained using the current approach converge, or tend to converge, toward those obtained using the preliminary event-driven approach as the water-quality time step decreases. Improving the water-quality routing algorithm used in EPANET could eliminate mass imbalances and related errors in estimated concentrations. The results presented in this paper should be of value to those who perform water-quality simulations using EPANET or use the results of such simulations, including utility managers and engineers.

  18. Preparation of 'dead water' for low background liquid scintillation counting

    International Nuclear Information System (INIS)

    Morishima, Hiroshige; Koga, Taeko; Niwa, Takeo; Kawai, Hiroshi

    1987-01-01

    'Dead water', low level tritiated water is indispensable to measure tritium concentration in environmental waters using a low background liquid scintillation counter. Water produced by combustion of natural gas, or deep sea water etc. are usually used for the above purpose. A new method of reducing tritium concentration in natural water has been introduced for preparation of 'dead water'. This method is to combine hydrogen-oxygen mixture produced by water electrolysis with hopcalite catalyzer at 700 deg C. Deep well water was electrolized up to 2/3 volume, and tritium concentration of recombined water was reduced to be about one third of that of the original one. (author)

  19. Use of Dispersive Liquid-Liquid Microextraction and UV-Vis Spectrophotometry for the Determination of Cadmium in Water Samples

    Directory of Open Access Journals (Sweden)

    J. Pérez-Outeiral

    2014-01-01

    Full Text Available A simple and inexpensive method for cadmium determination in water using dispersive liquid-liquid microextraction and ultraviolet-visible spectrophotometry was developed. In order to obtain the best experimental conditions, experimental design was applied. Calibration was made in the range of 10–100 μg/L, obtaining good linearity (R2 = 0.9947. The obtained limit of detection based on calibration curve was 8.5 μg/L. Intra- and interday repeatability were checked at two levels, obtaining relative standard deviation values from 9.0 to 13.3%. The enrichment factor had a value of 73. Metal interferences were also checked and tolerable limits were evaluated. Finally, the method was applied to cadmium determination in real spiked water samples. Therefore, the method showed potential applicability for cadmium determination in highly contaminated liquid samples.

  20. Rapid determination of octanol-water partition coefficient using vortex-assisted liquid-liquid microextraction.

    Science.gov (United States)

    Román, Iván P; Mastromichali, Anna; Tyrovola, Konstantina; Canals, Antonio; Psillakis, Elefteria

    2014-02-21

    Vortex-assisted liquid-liquid microextraction (VALLME) coupled with high-performance liquid chromatography (HPLC) is proposed here for the rapid determination of octanol-water partitioning coefficients (Kow). VALLME uses vortex agitation, a mild emulsification procedure, to disperse microvolumes of octanol in the aqueous phase thus increasing the interfacial contact area and ensuring faster partitioning rates. With VALLME, 2min were enough to achieve equilibrium conditions between the octanolic and aqueous phases. Upon equilibration, separation was achieved using centrifugation and the octanolic microdrop was collected and analyzed in a HPLC system. Six model compounds with logKow values ranging between ∼0.5 and 3.5 were used during the present investigations. The proposed method produced logKow values that were consistent with previously published values and the recorded uncertainty was well within the acceptable log unit range. Overall, the key features of the proposed Kow determination procedure comprised speed, reliability, simplicity, low cost and minimal solvent consumption. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. LIQUID-LIQUID EQUILIBRIA OF THE TERNARY SYSTEMS PROPIONIC ACID - WATER - SOLVENT (n-AMYL ALCOHOL AND n-AMYL ACETATE

    Directory of Open Access Journals (Sweden)

    Dilek ÖZMEN

    2005-02-01

    Full Text Available The experimental liquid-liquid equilibrium (LLE data have been obtained at 25 oC for ternary systems propionic acid-water-n-amyl alcohol and propionic acid-water-n-amyl acetate. The reliability of the experimental tie line data are checked using the methods of Othmer-Tobias and Hand. The distribution coefficients and separation factors were obtained from experimental results and are also reported. The predicted tie line data obtained by UNIFAC method are compared with experimental data. It is concluded that n-amyl alcohol and n-amyl acetate are suitable separating agents for dilute aqueous propionic acid solutions.

  2. A new water-based liquid scintillator and potential applications

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, M., E-mail: yeh@bnl.gov [Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Hans, S.; Beriguete, W.; Rosero, R.; Hu, L.; Hahn, R.L. [Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Diwan, M.V.; Jaffe, D.E.; Kettell, S.H.; Littenberg, L. [Physics Department, Brookhaven National Laboratory, Upton, NY 11973 (United States)

    2011-12-21

    In this paper we describe a new type of scintillating liquid based on water. We describe the concept, preparation, and properties of this liquid, and how it could be used for a very large, but economical detector. The applications of such a detector range from fundamental physics such as nucleon decay and neutrino physics to physics with broader application such as neutron detection. We briefly describe the scientific requirements of these applications, and how they can be satisfied by the new material.

  3. Microstructure and hydrogen bonding in water-acetonitrile mixtures.

    Science.gov (United States)

    Mountain, Raymond D

    2010-12-16

    The connection of hydrogen bonding between water and acetonitrile in determining the microheterogeneity of the liquid mixture is examined using NPT molecular dynamics simulations. Mixtures for six, rigid, three-site models for acetonitrile and one water model (SPC/E) were simulated to determine the amount of water-acetonitrile hydrogen bonding. Only one of the six acetonitrile models (TraPPE-UA) was able to reproduce both the liquid density and the experimental estimates of hydrogen bonding derived from Raman scattering of the CN stretch band or from NMR quadrupole relaxation measurements. A simple modification of the acetonitrile model parameters for the models that provided poor estimates produced hydrogen-bonding results consistent with experiments for two of the models. Of these, only one of the modified models also accurately determined the density of the mixtures. The self-diffusion coefficient of liquid acetonitrile provided a final winnowing of the modified model and the successful, unmodified model. The unmodified model is provisionally recommended for simulations of water-acetonitrile mixtures.

  4. Liquid-vapor coexistence by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Baranyai, Andras; Cummings, Peter T.

    2000-01-01

    We present a simple and consistent molecular dynamics algorithm for determining the equilibrium properties of a bulk liquid and its coexisting vapor phase. The simulation follows the dynamics of the two systems simultaneously while maintaining the volume and the number of particles of the composite system fixed. The thermostat can constrain either the total energy or the temperature at a desired value. Division of the extensive properties between the two phases is governed by the difference of the corresponding intensive state variables. Particle numbers are continuous variables and vary only in virtual sense, i.e., the real sizes of the two systems are the same and do not change during the course of the simulation. Calculation of the chemical potential is separate from the dynamics; thus, one can replace the particle exchange step with other method if it improves the efficiency of the code. (c) 2000 American Institute of Physics

  5. Ionic liquid-based ultrasound-assisted dispersive liquid-liquid microextraction combined with electrothermal atomic absorption spectrometry for a sensitive determination of cadmium in water samples

    International Nuclear Information System (INIS)

    Li Shengqing; Cai Shun; Hu Wei; Chen Hao; Liu Hanlan

    2009-01-01

    A new method was developed for the determination of cadmium in water samples using ionic liquid-based ultrasound-assisted dispersive liquid-liquid microextraction (IL-based USA-DLLME) followed by electrothermal atomic absorption spectrometry (ETAAS). The IL-based USA-DLLME procedure is free of volatile organic solvents, and there is no need for a dispersive solvent, in contrast to conventional DLLME. The ionic liquid, 1-hexyl-3-methylimidazolium hexafluorophosphate (HMIMPF 6 ), was quickly disrupted by an ultrasonic probe for 1 min and dispersed in water samples like a cloud. At this stage, a hydrophobic cadmium-DDTC complex was formed and extracted into the fine droplets of HMIMPF 6 . After centrifugation, the concentration of the enriched cadmium in the sedimented phase was determined by ETAAS. Some effective parameters of the complex formation and microextraction, such as the concentration of the chelating agent, the pH, the volume of the extraction solvent, the extraction time, and the salt effect, have been optimized. Under optimal conditions, a high extraction efficiency and selectivity were reached for the extraction of 1.0 ng of cadmium in 10.0 mL of water solution employing 73 μL of HMIMPF 6 as the extraction solvent. The enrichment factor of the method is 67. The detection limit was 7.4 ng L - 1 , and the characteristic mass (m 0 , 0.0044 absorbance) of the proposed method was 0.02 pg for cadmium (Cd). The relative standard deviation (RSD) for 11 replicates of 50 ng L - 1 Cd was 3.3%. The method was applied to the analysis of tap, well, river, and lake water samples and the Environmental Water Reference Material GSBZ 50009-88 (200921). The recoveries of spiked samples were in the range of 87.2-106%.

  6. Analyzing the Molecular Kinetics of Water Spreading on Hydrophobic Surfaces via Molecular Dynamics Simulation.

    Science.gov (United States)

    Zhao, Lei; Cheng, Jiangtao

    2017-09-07

    In this paper, we report molecular kinetic analyses of water spreading on hydrophobic surfaces via molecular dynamics simulation. The hydrophobic surfaces are composed of amorphous polytetrafluoroethylene (PTFE) with a static contact angle of ~112.4° for water. On the basis of the molecular kinetic theory (MKT), the influences of both viscous damping and solid-liquid retarding were analyzed in evaluating contact line friction, which characterizes the frictional force on the contact line. The unit displacement length on PTFE was estimated to be ~0.621 nm and is ~4 times as long as the bond length of C-C backbone. The static friction coefficient was found to be ~[Formula: see text] Pa·s, which is on the same order of magnitude as the dynamic viscosity of water, and increases with the droplet size. A nondimensional number defined by the ratio of the standard deviation of wetting velocity to the characteristic wetting velocity was put forward to signify the strength of the inherent contact line fluctuation and unveil the mechanism of enhanced energy dissipation in nanoscale, whereas such effect would become insignificant in macroscale. Moreover, regarding a liquid droplet on hydrophobic or superhydrophobic surfaces, an approximate solution to the base radius development was derived by an asymptotic expansion approach.

  7. Liquid Nitrogen (Oxygen Simulant) Thermodynamic Vent System Test Data Analysis

    Science.gov (United States)

    Hedayat, A.; Nelson, S. L.; Hastings, L. J.; Flachbart, R. H.; Tucker, S. P.

    2005-01-01

    In designing systems for the long-term storage of cryogens in low-gravity (space) environments, one must consider the effects of thermal stratification on tank pressure that will occur due to environmental heat leaks. During low-gravity operations, a Thermodynamic Vent System (TVS) concept is expected to maintain tank pressure without propellant resettling. A series of TVS tests was conducted at NASA Marshall Space Flight Center (MSFC) using liquid nitrogen (LN2) as a liquid oxygen (LO2) simulant. The tests were performed at tank til1 levels of 90%, 50%, and 25%, and with a specified tank pressure control band. A transient one-dimensional TVS performance program is used to analyze and correlate the test data for all three fill levels. Predictions and comparisons of ullage pressure and temperature and bulk liquid saturation pressure and temperature with test data are presented.

  8. Liquid scintillator mixable with water

    International Nuclear Information System (INIS)

    Benson, R.H.

    1976-01-01

    A liquid scintillator mixable with water is described consisting of an aromatic solvent (xylene), a scintillation material and an ethoxylated alkyl phenol (as surface-active substance). So far such kinds of system have not given good measurements on counting samples with high water content. Due to the invention's composition one gets good results even with counting samples having a water content of over 30% if the alkyl substituent of the alkyl phenol contains 7, 10, 11, 13, 14, 15 or 16 C atoms and the ratio n/x of the number n of C atoms of the alkyl substituents to the average number x of the ethoxy groups of the ethoxylated alkyl phenols lie between 0.83 and 1.67. The following alkyl phenols are mentioned: heptyl phenol (n/x between 0.83 and 1.08), decyl phenol (n/x between 0.90 and 1.17), hendecyl phenol (n/x between 0.93 and 1.22), tridecyl phenol (n/x between 0.97 and 1.34), tetradecyl phenol (n/x between 1.08 and 1.55), pentadecyl phenol (n/x between 1.15 and 1.67), hexadecyl phenol (n/x between 1.33 and 1.51). (UWI) [de

  9. Water-soluble, triflate-based, pyrrolidinium ionic liquids

    International Nuclear Information System (INIS)

    Moreno, M.; Montanino, M.; Carewska, M.; Appetecchi, G.B.; Jeremias, S.; Passerini, S.

    2013-01-01

    Highlights: • Water-soluble, pyrrolidinium triflate ILs as solvents for extraction processes. • Electrolyte components for high safety, electrochemical devices. • Effect of the oxygen atom in the alkyl main side chain of pyrrolidinium cation. -- Abstract: The physicochemical and electrochemical properties of the water-soluble, N-methoxyethyl-N-methylpyrrolidinium trifluoromethanesulfonate (PYR 1(2O1) OSO 2 CF 3 ) ionic liquid (IL) were investigated and compared with those of commercial N-butyl-N-methylpyrrolidinium trifluoromethanesulfonate (PYR 14 OSO 2 CF 3 ). The results have shown that the transport properties are well correlated with the rheological and thermal behavior. The incorporation of an oxygen atom in the pyrrolidinium cation aliphatic side chain resulted in enhanced flexibility of the ether side chain, this supporting for the higher ionic conductivity, self-diffusion coefficient and density of PYR 1(2O1) OSO 2 CF 3 with respect to PYR 14 OSO 2 CF 3 , whereas no relevant effect on the crystallization of the ionic liquid was found. Finally, the presence of the ether side chain material in the pyrrolidinium cation led to a reduction in electrochemical stability, particularly on the cathodic verse

  10. The structure of molecular liquids. Neutron diffraction and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Bianchi, L.

    2000-05-01

    Neutron diffraction (ND) measurements on liquid methanol (CD 3 OD, CD 3 O(H/D), CD 3 OH) under ambient conditions were performed to obtain the distinct (intra- + inter-molecular), G dist (r) and inter-molecular, G inter (r) radial distribution functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G XHo (r) (X=C, O, and H - a methyl hydrogen) and G XX (r) at both the distinct and inter-molecular levels from the difference techniques of ND. The O-Ho bond length, which has been the subject of controversy in the past, is found purely from the distinct partial distribution function, G XHo (r) to be 0.98 ± 0.01 A. The C-H distance obtained from the distinct G XX (r) partial is 1.08 ± 0.01 A. These distances determined by fitting an intra-molecular model to the total distinct structure functions are 0.961 ± 0.001 A and 1.096 ± 0.001 A, respectively. The inter-molecular G XX (r) function, dominated by contributions from the methyl groups, apart from showing broad oscillations extending up to ∼14 A is featureless, mainly because of cancellation effects from six contributing pairs. The Ho-Ho partial pair distribution function (pdf), g HoHo (r), determined from the second order difference, shows that only one other Ho atom can be found within a mean Ho-Ho separation of 2.36 A. The average position of the O-Ho hydrogen bond determined for the first time purely from experimental inter-molecular G XHo (r) partial distribution function is found to be at 1.75 ± 0.03 A. The experimental structural results at the partial distribution level are compared with those obtained from molecular dynamics (MD) simulations performed in NVE ensemble by using both 3- and 6-site force field models for the first time in this study. The MD simulations with both the models reproduce the ND rdfs rather well. However, discrepancies begin to appear between the simulated and the experimental partial

  11. Ionic liquid-based microwave-assisted dispersive liquid-liquid microextraction and derivatization of sulfonamides in river water, honey, milk, and animal plasma

    Energy Technology Data Exchange (ETDEWEB)

    Xu Xu; Su Rui; Zhao Xin; Liu Zhuang; Zhang Yupu; Li Dan; Li Xueyuan; Zhang Hanqi [College of Chemistry, Jilin University, Changchun 130012 (China); Wang Ziming, E-mail: analchem@jlu.edu.cn [College of Chemistry, Jilin University, Changchun 130012 (China)

    2011-11-30

    Graphical abstract: The extraction and derivatization efficiency of SAs is dependent on type and volume of extraction solvent, type and volume of disperser, microwave power and irradiation time, volume of derivatization reagent, pH of sample solution as well as ionic strength. Highlights: Black-Right-Pointing-Pointer A new, rapid and sensitive method for determining sulfonamides (SAs) was proposed. Black-Right-Pointing-Pointer Derivatization, extraction and preconcentration of SAs were performed in one step. Black-Right-Pointing-Pointer IL-based MADLLME and derivatization were first applied for the determination of SAs. Black-Right-Pointing-Pointer Trace SAs in river water, honey, milk, and pig plasma were determined. - Abstract: The ionic liquid-based microwave-assisted dispersive liquid-liquid microextraction (IL-based MADLLME) and derivatization was applied for the pretreatment of six sulfonamides (SAs) prior to the determination by high-performance liquid chromatography (HPLC). By adding methanol (disperser), fluorescamine solution (derivatization reagent) and ionic liquid (extraction solvent) into sample, extraction, derivatization, and preconcentration were continuously performed. Several experimental parameters, such as the type and volume of extraction solvent, the type and volume of disperser, amount of derivatization reagent, microwave power, microwave irradiation time, pH of sample solution, and ionic strength were investigated and optimized. When the microwave power was 240 W, the analytes could be derivatized and extracted simultaneously within 90 s. The proposed method was applied to the analysis of river water, honey, milk, and pig plasma samples, and the recoveries of analytes obtained were in the range of 95.0-110.8, 95.4-106.3, 95.0-108.3, and 95.7-107.7, respectively. The relative standard deviations varied between 1.5% and 7.3% (n = 5). The results showed that the proposed method was a rapid, convenient and feasible method for the determination

  12. Simulating human photoreceptor optics using a liquid-filled photonic crystal fiber.

    Science.gov (United States)

    Rativa, Diego; Vohnsen, Brian

    2011-02-11

    We introduce a liquid-filled photonic crystal fiber to simulate a retinal cone photoreceptor mosaic and the directionality selective mechanism broadly known as the Stiles-Crawford effect. Experimental measurements are realized across the visible spectrum to study waveguide coupling and directionality at different managed waveguide parameters. The crystal fiber method is a hybrid tool between theory and a real biological sample and a valuable addition as a retina model for real eye simulations.

  13. Numerical simulation of severe water ingress accidents in a modular high temperature gas cooled reactor

    International Nuclear Information System (INIS)

    Zhang Zuoyi; Scherer, W.

    1996-01-01

    This report analyzes reverse water ingress accidents in the SIEMENS 200 MW Modular Pebble-Bed High Temperature Gas Cooled Reactor (HTR-MODULE) under the assumption of no active safety protection systems in order to find the safety margins of the current HTR-MODULE design and to realize a catastrophe-free nuclear technology. A water, steam and helium multi-phase cavity model is developed and implemented in the DSNP simulation system. The DSNP system is then used to simulate the primary and secondary circuit of a HTR-MODULE power plant. Comparisons of the model with experiments and with TINTE calculations serve as validation of the simulation. The analysis of the primary circuit tries to answer the question how fast the water enters the reactor core. It was found that the maximum H 2 O concentration increase in the reactor core is smaller than 0.3 kg/(m 3 s). The liquid water vaporization in the steam generator and H 2 O transport from the steam generator to the reactor core reduce the ingress velocity of the H 2 O into the reactor core. In order to answer the question how much water enters the primary circuit, the full cavitation of the feed water pumps is analyzed. It is found that if the secondary circuit is depressurized enough, the feed water pumps will be inherently stopped by the full cavitation. This limits the water to be pumped from the deaerator to the steam generator. A comprehensive simulation of the MODUL-HTR power plant then shows that the H 2 O inventory in the primary circuit can be limited to about 3000 kg. The nuclear reactivity increase caused by the water ingress leads to a fast power excursion, which, however, is inherently counterbalanced by negative feedback effects. Concerning the integrity of the fuel elements, the safety relevant temperature limit of 1600 C was not reached in any case. (orig.) [de

  14. Ultrafast soft X-ray photoelectron spectroscopy at liquid water microjets.

    Science.gov (United States)

    Faubel, M; Siefermann, K R; Liu, Y; Abel, B

    2012-01-17

    Since the pioneering work of Kai Siegbahn, electron spectroscopy for chemical analysis (ESCA) has been developed into an indispensable analytical technique for surface science. The value of this powerful method of photoelectron spectroscopy (PES, also termed photoemission spectroscopy) and Siegbahn's contributions were recognized in the 1981 Nobel Prize in Physics. The need for high vacuum, however, originally prohibited PES of volatile liquids, and only allowed for investigation of low-vapor-pressure molecules attached to a surface (or close to a surface) or liquid films of low volatility. Only with the invention of liquid beams of volatile liquids compatible with high-vacuum conditions was PES from liquid surfaces under vacuum made feasible. Because of the ubiquity of water interfaces in nature, the liquid water-vacuum interface became a most attractive research topic, particularly over the past 10 years. PES studies of these important aqueous interfaces remained significantly challenging because of the need to develop high-pressure PES methods. For decades, ESCA or PES (termed XPS, for X-ray photoelectron spectroscopy, in the case of soft X-ray photons) was restricted to conventional laboratory X-ray sources or beamlines in synchrotron facilities. This approach enabled frequency domain measurements, but with poor time resolution. Indirect access to time-resolved processes in the condensed phase was only achieved if line-widths could be analyzed or if processes could be related to a fast clock, that is, reference processes that are fast enough and are also well understood in the condensed phase. Just recently, the emergence of high harmonic light sources, providing short-wavelength radiation in ultrashort light pulses, added the dimension of time to the classical ESCA or XPS technique and opened the door to (soft) X-ray photoelectron spectroscopy with ultrahigh time resolution. The combination of high harmonic light sources (providing radiation with laserlike

  15. Phase transitions on (liquid + liquid) equilibria for (water + 1-methylnaphthalene + light aromatic hydrocarbon) ternary systems at T = (563, 573, and 583) K

    International Nuclear Information System (INIS)

    Togo, Masaki; Inamori, Yoshiki; Shimoyama, Yusuke

    2012-01-01

    Highlights: ► Mixtures of (water + 1-methylnaphthalene + light aromatic hydrocarbon) are focused. ► Phase transition pressures on (liquid + liquid) equilibria were measured. ► Effects of aromatic hydrocarbons on phase transition pressure are investigated. ► Phase transition pressures are discussed using dielectric constants of hydrocarbons. - Abstract: Phase transitions for (water + 1-methylnaphthalene + light aromatic hydrocarbon) ternary systems are observed at their (liquid + liquid) equilibria at T = (563, 573, and 583) K and (8.6 to 25.0) MPa. The phase transition pressures at T = (563, 573, and 583) K were measured for the five species of light aromatic hydrocarbons, o-, m-, p-xylenes, ethylbenzene, and mesitylene. The measurements of the phase transition pressures were carried out by changing the feed mole fraction of water and 1-methylnaphthalene in water free, respectively. Effects of the feed mole fraction of water on the phase transition pressures are very small. Increasing the feed mole fraction of 1-methylnaphthalene results in decreasing the phase transition pressures at constant temperature. The slopes depending on the feed mole fraction for 1-methylnaphthalene at the phase transition pressures are decreased with increasing temperature for (water + 1-methylnaphthalene + p-xylene), (water + 1-methylnaphthalene + o-xylene), and (water + 1-methylnaphthalene + mesitylene) systems. For xylene isomers, the highest and lowest of the phase transition pressures are obtained in the case of p- and o-xylenes, respectively. The phase transition pressures for ethylbenzene are lower than those in the case of p-xylene. The similar phase transition pressures are given for p-xylene and mesitylene.

  16. Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.

    Science.gov (United States)

    Do, Hainam; Wheatley, Richard J; Hirst, Jonathan D

    2010-10-28

    1-1-1-2-tetrafluoroethane (R134a) is one of the most commonly used refrigerants. Its thermophysical properties are important for evaluating the performance of refrigeration cycles. These can be obtained via computer simulation, with an insight into the microscopic structure of the liquid, which is not accessible to experiment. In this paper, vapour-liquid equilibrium properties of R134a and its liquid microscopic structure are investigated using coupled-decoupled configurational-bias Monte Carlo simulation in the Gibbs ensemble, with a recent potential [J. Phys. Chem. B 2009, 113, 178]. We find that the simulations agree well with the experimental data, except at the vicinity of the critical region. Liquid R134a packs like liquid argon, with a coordination number in the first solvation shell of 12 at 260 K. The nearest neighbours prefer to be localized in three different spaces around the central molecule, in such a manner that the dipole moments are in a parallel alignment. Analysis of the pair interaction energy shows clear association of R134a molecules, but no evidence for C-HF type hydrogen bonding is found. The above findings should be of relevance to a broad range of fluoroalkanes.

  17. Experimental and Monte Carlo simulated spectra of a liquid-metal-jet x-ray source

    International Nuclear Information System (INIS)

    Marziani, M.; Gambaccini, M.; Di Domenico, G.; Taibi, A.; Cardarelli, P.

    2014-01-01

    A prototype x-ray system based on a liquid-metal-jet anode was evaluated within the framework of the LABSYNC project. The generated spectrum was measured using a CZT-based spectrometer and was compared with spectra simulated by three Monte Carlo codes: MCNPX, PENELOPE and EGS5. Notable differences in the simulated spectra were found. These are mainly attributable to differences in the models adopted for the electron-impact ionization cross section. The simulation that more closely reproduces the experimentally measured spectrum was provided by PENELOPE. - Highlights: • The x-ray spectrum of a liquid-jet x-ray anode was measured with a CZT spectrometer. • Results were compared with Monte Carlo simulations using MCNPX, PENELOPE, EGS5. • Notable differences were found among the Monte Carlo simulated spectra. • The key role was played by the electron-impact ionization cross-section model used. • The experimentally measured spectrum was closely reproduced by the PENELOPE code

  18. Equilibration and analysis of first-principles molecular dynamics simulations of water

    Science.gov (United States)

    Dawson, William; Gygi, François

    2018-03-01

    First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In view of the high computational cost of these simulations, the choice of an appropriate equilibration protocol is critical. We assess two methods of estimation of equilibration times using a large dataset of first-principles molecular dynamics simulations of water. The Gelman-Rubin potential scale reduction factor [A. Gelman and D. B. Rubin, Stat. Sci. 7, 457 (1992)] and the marginal standard error rule heuristic proposed by White [Simulation 69, 323 (1997)] are evaluated on a set of 32 independent 64-molecule simulations of 58 ps each, amounting to a combined cumulative time of 1.85 ns. The availability of multiple independent simulations also allows for an estimation of the variance of averaged quantities, both within MD runs and between runs. We analyze atomic trajectories, focusing on correlations of the Kohn-Sham energy, pair correlation functions, number of hydrogen bonds, and diffusion coefficient. The observed variability across samples provides a measure of the uncertainty associated with these quantities, thus facilitating meaningful comparisons of different approximations used in the simulations. We find that the computed diffusion coefficient and average number of hydrogen bonds are affected by a significant uncertainty in spite of the large size of the dataset used. A comparison with classical simulations using the TIP4P/2005 model confirms that the variability of the diffusivity is also observed after long equilibration times. Complete atomic trajectories and simulation output files are available online for further analysis.

  19. Numerical simulation of pool boiling of a Lennard-Jones liquid

    KAUST Repository

    Inaoka, Hajime; Ito, Nobuyasu

    2013-01-01

    We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.

  20. Numerical simulation of pool boiling of a Lennard-Jones liquid

    KAUST Repository

    Inaoka, Hajime

    2013-09-01

    We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.

  1. The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

    Science.gov (United States)

    Temleitner, László; Pusztai, László; Schweika, Werner

    2007-08-22

    The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

  2. Water Quality Analysis Simulation Program (WASP)

    Science.gov (United States)

    The Water Quality Analysis Simulation Program (WASP) model helps users interpret and predict water quality responses to natural phenomena and manmade pollution for various pollution management decisions.

  3. Dynamics of nanoparticle self-assembly into superhydrophobic liquid marbles during water condensation.

    Science.gov (United States)

    Rykaczewski, Konrad; Chinn, Jeff; Walker, Marlon L; Scott, John Henry J; Chinn, Amy; Jones, Wanda

    2011-12-27

    Nanoparticles adsorbed onto the surface of a drop can fully encapsulate the liquid, creating a robust and durable soft solid with superhydrophobic characteristics referred to as a liquid marble. Artificially created liquid marbles have been studied for about a decade but are already utilized in some hair and skin care products and have numerous other potential applications. These soft solids are usually formed in small quantity by depositing and rolling a drop of liquid on a layer of hydrophobic particles but can also be made in larger quantities in an industrial mixer. In this work, we demonstrate that microscale liquid marbles can also form through self-assembly during water condensation on a superhydrophobic surface covered with a loose layer of hydrophobic nanoparticles. Using in situ environmental scanning electron microscopy and optical microscopy, we study the dynamics of liquid marble formation and evaporation as well as their interaction with condensing water droplets. We demonstrate that the self-assembly of nanoparticle films into three-dimensional liquid marbles is driven by multiple coalescence events between partially covered droplets and is aided by surface flows causing rapid nanoparticle film redistribution. We also show that droplet and liquid marble coalescence can occur due to liquid-to-liquid contact or squeezing of the two objects into each other as a result of compressive forces from surrounding droplets and marbles. Irrelevant of the mechanism, coalescence of marbles and drops can cause their rapid movement across and rolling off the edge of the surface. We also demonstrate that the liquid marbles randomly moving across the surface can be captured and immobilized by hydrophilic surface patterns.

  4. Role of the interaction processes in the depth-dose distribution of proton beams in liquid water

    International Nuclear Information System (INIS)

    Garcia-Molina, Rafael; Abril, Isabel; De Vera, Pablo; Kyriakou, Ioanna; Emfietzoglou, Dimitris

    2012-01-01

    We use a simulation code, based on Molecular Dynamics and Monte Carlo, to investigate the depth-dose profile and lateral radial spreading of swift proton beams in liquid water. The stochastic nature of the projectile-target interaction is accounted for in a detailed manner by including in a consistent way fluctuations in both the energy loss due to inelastic collisions and the angular deflection from multiple elastic scattering. Depth-variation of the projectile charge-state as it slows down into the target, due to electron capture and loss processes, is also considered. By selectively switching on/off these stochastic processes in the simulation, we evaluate the contribution of each one of them to the Bragg curve. Our simulations show that the inclusion of the energy-loss straggling sizeably affects the width of the Bragg peak, whose position is mainly determined by the stopping power. The lateral spread of the beam as a function of the depth in the target is also examined.

  5. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

    International Nuclear Information System (INIS)

    Benedetto, Antonio; Bingham, Richard J.; Ballone, Pietro

    2015-01-01

    Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF 6 ]) salts of the 1-buthyl-3-methylimidazolium ([bmim] + ) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim] + into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim] + and of POPC. The [bmim] + absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D POPC ) does not reveal a clearly identifiable trend, since D POPC increases upon addition of [bmim][Cl] and decreases in the [bmim][PF 6 ] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers

  6. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Benedetto, Antonio [School of Physics, University College Dublin, Dublin 4 (Ireland); Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen (Switzerland); Bingham, Richard J. [York Centre for Complex Systems Analysis, University of York, York YO10 5GE (United Kingdom); Ballone, Pietro [Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia (IIT), 00185 Roma (Italy); Department of Physics, Università di Roma “La Sapienza,” 00185 Roma (Italy)

    2015-03-28

    Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not reveal a clearly identifiable trend, since D{sub POPC} increases upon addition of [bmim][Cl] and decreases in the [bmim][PF{sub 6}] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers.

  7. Speciation of mercury in water samples by dispersive liquid-liquid microextraction combined with high performance liquid chromatography-inductively coupled plasma mass spectrometry

    International Nuclear Information System (INIS)

    Jia Xiaoyu; Han Yi; Liu Xinli; Duan Taicheng; Chen Hangting

    2011-01-01

    The dispersive liquid-liquid microextraction (DLLME) combined with high performance liquid chromatography-inductively coupled plasma mass spectrometry for the speciation of mercury in water samples was described. Firstly methylmercury (MeHg + ) and mercury (Hg 2+ ) were complexed with sodium diethyldithiocarbamate, and then the complexes were extracted into carbon tetrachloride by using DLLME. Under the optimized conditions, the enrichment factors of 138 and 350 for MeHg + and Hg 2+ were obtained from only 5.00 mL sample solution. The detection limits of the analytes (as Hg) were 0.0076 ng mL -1 for MeHg + and 0.0014 ng mL -1 for Hg 2+ , respectively. The relative standard deviations for ten replicate measurements of 0.5 ng mL -1 MeHg + and Hg 2+ were 6.9% and 4.4%, respectively. Standard reference material of seawater (GBW(E)080042) was analyzed to verify the accuracy of the method and the results were in good agreement with the certified values. Finally, the developed method was successfully applied for the speciation of mercury in three environmental water samples.

  8. 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.

  9. Simulation of the high-pressure phase equilibria of hydrocarbon-water/brine systems

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan; Guo, Tian-Min

    1996-01-01

    The major objectives of this work are: (1) extend the modified Patel-Teja (MPT) equation of state proposed for aqueous electrolyte systems (Zuo and Guo, 1991) to describe the liquid-liquid and vapor-liquid-liquid equilibria of hydrocarbon-water/brine systems through introducing an unconventional...

  10. In-situ ionic liquid dispersive liquid-liquid microextraction using a new anion-exchange reagent combined Fe3O4 magnetic nanoparticles for determination of pyrethroid pesticides in water samples.

    Science.gov (United States)

    Fan, Chen; Liang, You; Dong, Hongqiang; Ding, Guanglong; Zhang, Wenbing; Tang, Gang; Yang, Jiale; Kong, Dandan; Wang, Deng; Cao, Yongsong

    2017-07-04

    In this work, in-situ ionic liquid dispersive liquid-liquid microextraction combined ultrasmall Fe 3 O 4 magnetic nanoparticles was developed as a kind of pretreatment method to detect pyrethroid pesticides in water samples. New anion-exchange reagents including Na[DDTC] and Na[N(CN) 2 ] were optimized for in-situ extraction pyrethroids, which showed enhanced microextraction performance. Pyrethroids were enriched by hydrophilic ionic liquid [P 4448 ][Br] (aqueous solution, 200 μL, 0.2 mmol mL -1 ) reaction in-situ with anion-exchange reagent Na[N(CN) 2 ] (aqueous solution, 300 μL, 0.2 mmol mL -1 ) forming hydrophobic ionic liquid as extraction agent in water sample (10 mL). Ultrasmall superparamagnetic iron oxide nanoparticles (30 mg) were used to collect the mixture of ionic liquid and pyrethroids followed by elution with acetonitrile. The extraction of ionic liquid strategies was unique and efficiently fulfilled with high enrichment factors (176-213) and good recoveries (80.20-117.31%). The method was successively applied to the determination of pyrethroid pesticides in different kinds of water samples with the limits of detection ranged from 0.16 to 0.21 μg L -1 . The proposed method is actually nanometer-level microextraction (average size 80 nm) with the advantages of simplicity, rapidity, and sensitivity. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. A new dispersive liquid-liquid microextraction using ionic liquid based microemulsion coupled with cloud point extraction for determination of copper in serum and water samples.

    Science.gov (United States)

    Arain, Salma Aslam; Kazi, Tasneem Gul; Afridi, Hassan Imran; Arain, Mariam Shahzadi; Panhwar, Abdul Haleem; Khan, Naeemullah; Baig, Jameel Ahmed; Shah, Faheem

    2016-04-01

    A simple and rapid dispersive liquid-liquid microextraction procedure based on ionic liquid assisted microemulsion (IL-µE-DLLME) combined with cloud point extraction has been developed for preconcentration copper (Cu(2+)) in drinking water and serum samples of adolescent female hepatitits C (HCV) patients. In this method a ternary system was developed to form microemulsion (µE) by phase inversion method (PIM), using ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate ([C4mim][PF6]) and nonionic surfactant, TX-100 (as a stabilizer in aqueous media). The Ionic liquid microemulsion (IL-µE) was evaluated through visual assessment, optical light microscope and spectrophotometrically. The Cu(2+) in real water and aqueous acid digested serum samples were complexed with 8-hydroxyquinoline (oxine) and extracted into IL-µE medium. The phase separation of stable IL-µE was carried out by the micellar cloud point extraction approach. The influence of of different parameters such as pH, oxine concentration, centrifugation time and rate were investigated. At optimized experimental conditions, the limit of detection and enhancement factor were found to be 0.132 µg/L and 70 respectively, with relative standard deviation <5%. In order to validate the developed method, certified reference materials (SLRS-4 Riverine water) and human serum (Sero-M10181) were analyzed. The resulting data indicated a non-significant difference in obtained and certified values of Cu(2+). The developed procedure was successfully applied for the preconcentration and determination of trace levels of Cu(2+) in environmental and biological samples. Copyright © 2015 Elsevier Inc. All rights reserved.

  12. Integrated Water Resources Simulation Model for Rural Community

    Science.gov (United States)

    Li, Y.-H.; Liao, W.-T.; Tung, C.-P.

    2012-04-01

    The purpose of this study is to develop several water resources simulation models for residence houses, constructed wetlands and farms and then integrate these models for a rural community. Domestic and irrigation water uses are the major water demand in rural community. To build up a model estimating domestic water demand for residence houses, the average water use per person per day should be accounted first, including water uses of kitchen, bathroom, toilet and laundry. On the other hand, rice is the major crop in the study region, and its productive efficiency sometimes depends on the quantity of irrigation water. The water demand can be estimated by crop water use, field leakage and water distribution loss. Irrigation water comes from rainfall, water supply system and reclaimed water which treated by constructed wetland. In recent years, constructed wetlands play an important role in water resources recycle. They can purify domestic wastewater for water recycling and reuse. After treating from constructed wetlands, the reclaimed water can be reused in washing toilets, watering gardens and irrigating farms. Constructed wetland is one of highly economic benefits for treating wastewater through imitating the processing mechanism of natural wetlands. In general, the treatment efficiency of constructed wetlands is determined by evapotranspiration, inflow, and water temperature. This study uses system dynamics modeling to develop models for different water resource components in a rural community. Furthermore, these models are integrated into a whole system. The model not only is utilized to simulate how water moves through different components, including residence houses, constructed wetlands and farms, but also evaluates the efficiency of water use. By analyzing the flow of water, the water resource simulation model can optimizes water resource distribution under different scenarios, and the result can provide suggestions for designing water resource system of a

  13. Monte carlo simulation of anisotropic grain growth in liquid phase sintering

    International Nuclear Information System (INIS)

    Han, Yoon Soo; Kim, Do Kyung

    2003-01-01

    One of the key techniques in modern engineering ceramic system is microstructural control of anisotropic grain growth because grain orientation and shape proved to have an influence on mechanic, dielectric and electric behavior of ceramics. But until now, computer simulation for grain growth has not sufficiently addressed to this subject. The reason is that simulation algorithm was laborious because it has to contain mass transfer through liquid phase and especially anisotropic grain growth has to be considered based on interfacial properties in real system. The goal of present study is simulation of anisotropic grain growth in liquid phase by Q-states model. To give anisotropic inherency to grains, constraint on mobility to specific boundaries was applied. For comparison, we measured grain size distribution and deduced grain growth kinetics from relation ship between average grain size and time. As a result, the grain size distribution functions become broader and the peak height decreases as the anisotropy is increased. The growth exponent 0.67 and 0.47 found by linear fitting have slightly different values in comparison with work of Grest et al. but similar is trend to the decrease of exponent with anisotropy

  14. Cloud Droplet Size and Liquid Water Path Retrievals From Zenith Radiance Measurements: Examples From the Atmospheric Radiation Measurement Program and the Aerosol Robotic Network

    Science.gov (United States)

    Chiu, J. C.; Marshak, A.; Huang, C.-H.; Varnai, T.; Hogan, R. J.; Giles, D. M.; Holben, B. N.; Knyazikhin, Y.; O'Connor, E. J.; Wiscombe, W. J.

    2012-01-01

    The ground-based Atmospheric Radiation Measurement Program (ARM) and NASA Aerosol Robotic Network (AERONET) routinely monitor clouds using zenith radiances at visible and near-infrared wavelengths. Using the transmittance calculated from such measurements, we have developed a new retrieval method for cloud effective droplet size and conducted extensive tests for non-precipitating liquid water clouds. The underlying principle is to combine a water-absorbing wavelength (i.e. 1640 nm) with a nonwater-absorbing wavelength for acquiring information on cloud droplet size and optical depth. For simulated stratocumulus clouds with liquid water path less than 300 g/sq m and horizontal resolution of 201m, the retrieval method underestimates the mean effective radius by 0.8 m, with a root-mean-squared error of 1.7 m and a relative deviation of 13 %. For actual observations with a liquid water path less than 450 gm.2 at the ARM Oklahoma site during 2007-2008, our 1.5 min-averaged retrievals are generally larger by around 1 m than those from combined ground-based cloud radar and microwave radiometer at a 5min temporal resolution. We also compared our retrievals to those from combined shortwave flux and microwave observations for relatively homogeneous clouds, showing that the bias between these two retrieval sets is negligible, but the error of 2.6 m and the relative deviation of 22% are larger than those found in our simulation case. Finally, the transmittance-based cloud effective droplet radii agree to better than 11% with satellite observations and have a negative bias of 1 m. Overall, the retrieval method provides reasonable cloud effective radius estimates, which can enhance the cloud products of both ARM and AERONET.

  15. Lattice Boltzmann simulations of liquid crystalline fluids: active gels and blue phases

    OpenAIRE

    Cates, M. E.; Henrich, O.; Marenduzzo, D.; Stratford, K.

    2010-01-01

    Lattice Boltzmann simulations have become a method of choice to solve the hydrodynamic equations of motion of a number of complex fluids. Here we review some recent applications of lattice Boltzmann to study the hydrodynamics of liquid crystalline materials. In particular, we focus on the study of (a) the exotic blue phases of cholesteric liquid crystals, and (b) active gels - a model system for actin plus myosin solutions or bacterial suspensions. In both cases lattice Boltzmann studies have...

  16. Numerical simulation of gas-liquid two-phase flow behavior with condensation heat transfer

    International Nuclear Information System (INIS)

    Takamori, Kazuhide; Murase, Michio; Baba, Yoshikazu; Aihara, Tsuyoshi.

    1995-01-01

    In this study, condensation heat transfer experiments were performed in order to verify a condensation heat transfer model coupled with a three-dimensional two-phase flow analysis. In the heat transfer model, the liquid film flow rate on the heat transfer tubes was calculated by a mass balance equation and the liquid film thickness was calculated from the liquid film flow rate using Nusselt's laminar flow model and Fujii's equation for steam velocity effect. In the experiments, 112 horizontal staggered tubes with an outer diameter of 16 mm and length of 0.55 m were used. Steam and spray water were supplied to the test section, and inlet quality was controlled by the spray water flow rate. The temperature was 100degC and the pressure was 0.1 MPa. The overall heat transfer coefficients were measured for inlet quality of 13-100%. From parameter calculations for the falling liquid film ratio from the upper tubes to the lower tubes, the calculated overall heat transfer coefficients agreed with the data to within ±5% at the falling liquid film ratio of 0.7. (author)

  17. Emergence of the Coherent Structure of Liquid Water

    Directory of Open Access Journals (Sweden)

    Ivan Bono

    2012-07-01

    Full Text Available We examine in some detail the interaction of water molecules with the radiative electromagnetic field and find the existence of phase transitions from the vapor phase to a condensed phase where all molecules oscillate in unison, in tune with a self-trapped electromagnetic field within extended mesoscopic space regions (Coherence Domains. The properties of such a condensed phase are examined and found to be compatible with the phenomenological properties of liquid water. In particular, the observed value of critical density is calculated with good accuracy.

  18. Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids.

    Science.gov (United States)

    Del Rio, Beatriz G; Dieterich, Johannes M; Carter, Emily A

    2017-08-08

    The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol.

  19. Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.

    Science.gov (United States)

    Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David

    2015-07-14

    In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http

  20. Homogeneous SPC/E water nucleation in large molecular dynamics simulations.

    Science.gov (United States)

    Angélil, Raymond; Diemand, Jürg; Tanaka, Kyoko K; Tanaka, Hidekazu

    2015-08-14

    We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼ 4 ⋅ 10(6) molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼ 10(19) cm(-3) s(-1), helping close the gap between experimentally measured rates ∼ 10(17) cm(-3) s(-1). We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼ 5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.

  1. Development of analytical model for condensation of vapor mixture of nitric acid and water affected volatilized ruthenium behavior in accident of evaporation to dryness by boiling of reprocessed high level liquid waste at fuel reprocessing facilities

    International Nuclear Information System (INIS)

    Yoshida, Kazuo

    2016-08-01

    An accident of evaporation to dryness by boiling of high level liquid waste is postulated as one of the severe accidents caused by the loss of cooling function at a fuel reprocessing plant. In this case, continuous vaporing of nitric acid and water leads to increase Ru volatilization in liquid waste temperature over 120degC at later boiling and dry out phases. It has been observed at the experiments with actual and synthetic liquid waste that some amount of Ru volatilizes and transfers into condensed nitric acid solution at those phases. The nitric acid and water vapor flowing from waste tank are expected to condense at compartments of actual facilities building. The volatilized Ru could transfer into condensed liquid. It is key issues for quantifying the amount of transferred Ru through the facility building to simulate these thermodynamic and chemical behaviors. An analytical model has been proposed in this report based on the condensation mechanisms of nitric acid and water in vapor-liquid equilibria. It has been also carried out for the proposed model being feasible to formulate the activity coefficients and to review the thermodynamic properties of nitric acid solution. Practicability of the proposed analytical model has been shown successfully through the feasibility study with simulation of an experiment result. (author)

  2. [Determination of four phenolic endocrine disruptors in environmental water samples by high performance liquid chromatography-fluorescence detection using dispersive liquid-liquid microextraction coupled with derivatization].

    Science.gov (United States)

    Wang, Xiaoyan; Qi, Weimei; Zhao, Xian'en; Lü, Tao; Wang, Xiya; Zheng, Longfang; Yan, Yehao; You, Jinmao

    2014-06-01

    To achieve accurate, fast and sensitive detection of phenolic endocrine disruptors in small volume of environmental water samples, a method of dispersive liquid-liquid microextraction (DLLME) coupled with fluorescent derivatization was developed for the determination of bisphenol A, nonylphenol, octylphenol and 4-tert-octylphenol in environmental water samples by high performance liquid chromatography-fluorescence detection (HPLC-FLD). The DLLME and derivatization conditions were investigated, and the optimized DLLME conditions for small volume of environmental water samples (pH 4.0) at room temperature were as follows: 70 microL chloroform as extraction solvent, 400 microL acetonitrile as dispersing solvent, vortex mixing for 3 min, and then high-speed centrifugation for 2 min. Using 2-[2-(7H-dibenzo [a, g] carbazol-7-yl)-ethoxy] ethyl chloroformate (DBCEC-Cl) as precolumn derivatization reagent, the stable derivatives of the four phenolic endocrine disruptors were obtained in pH 10.5 Na2CO3-NaHCO3 buffer/acetonitrile at 50 degrees C for 3 min, and then separated within 10 min by HPLC-FLD. The limits of detection (LODs) were in the range of 0.9-1.6 ng/L, and the limits of quantification (LOQs) were in the range of 3.8-7.1 ng/L. This method had perfect linearity, precision and recovery results, and showed obvious advantages and practicality comparing to the previously reported methods. It is a convenient and validated method for the routine analysis of phenolic endocrine disruptors in waste water of paper mill, lake water, domestic wastewater, tap water, etc.

  3. Growing correlation length on cooling below the onset of caging in a simulated glass-forming liquid

    DEFF Research Database (Denmark)

    Lačević, N.; Starr, F. W.; Schrøder, Thomas

    2002-01-01

    We present a calculation of a fourth-order, time-dependent density correlation function that measures higher-order spatiotemporal correlations of the density of a liquid. From molecular dynamics simulations of a glass-forming Lennard-Jones liquid, we find that the characteristic length scale...... of the dynamics of the liquid in the alpha-relaxation regime....

  4. 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.

  5. 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.

  6. High density liquid structure enhancement in glass forming aqueous solution of LiCl

    Science.gov (United States)

    Camisasca, G.; De Marzio, M.; Rovere, M.; Gallo, P.

    2018-06-01

    We investigate using molecular dynamics simulations the dynamical and structural properties of LiCl:6H2O aqueous solution upon supercooling. This ionic solution is a glass forming liquid of relevant interest in connection with the study of the anomalies of supercooled water. The LiCl:6H2O solution is easily supercooled and the liquid state can be maintained over a large decreasing temperature range. We performed simulations from ambient to 200 K in order to investigate how the presence of the salt modifies the behavior of supercooled water. The study of the relaxation time of the self-density correlation function shows that the system follows the prediction of the mode coupling theory and behaves like a fragile liquid in all the range explored. The analysis of the changes in the water structure induced by the salt shows that while the salt preserves the water hydrogen bonds in the system, it strongly affects the tetrahedral hydrogen bond network. Following the interpretation of the anomalies of water in terms of a two-state model, the modifications of the oxygen radial distribution function and the angular distribution function of the hydrogen bonds in water indicate that LiCl has the role of enhancing the high density liquid component of water with respect to the low density component. This is in agreement with recent experiments on aqueous ionic solutions.

  7. Method for determination of radon-222 in water by liquid scintillation counting

    International Nuclear Information System (INIS)

    Suomela, J.

    1993-06-01

    The procedure for the determination of radon-222 by liquid scintillation counting is quite specific for this radionuclide. Radon-222 is extracted readily from the water sample by an organic scintillant. The decay products of radon-222 will remain in the water phase whilst radon-222 will be extracted into the organic phase. Before measurement the sample is stored for three hours until equilibrium is reached between radon-222 and its alpha emitting decay products. The alpha activity from radon-222 and its decay products is measured in a liquid scintillation counter

  8. Separation of rate processes for isotopic exchange between hydrogen and liquid water in packed columns 10

    International Nuclear Information System (INIS)

    Butler, J.P.; Hartog, J. den; Goodale, J.W.; Rolston, J.H.

    1977-01-01

    Wetproofed platinum catalysts in packed columns promote isotopic exchange between counter-current streams of hydrogen saturated with water vapour and liquid water. The net rate of deuterium transfer from isotopically enriched hydrogen has been measured and separated into two rate processes involving the transfer of deuterium from hydrogen to water vapour and from water vapour to liquid. These are compared with independent measurements of the two rate processes to test the two-step successive exchange model for trickle bed reactors. The separated transfer rates are independent of bed height and characterize the deuterium concentrations of each stream along the length of the bed. The dependences of the transfer rates upon hydrogen and liquid flow, hydrogen pressure, platinum loading and the effect of dilution of the hydrophobic catalyst with inert hydrophilic packing are reported. The results indicate a third process may be important in the transfer of deuterium between hydrogen and liquid water. (author)

  9. Process and apparatus for determining the proportion of water in a liquid containing petroleum

    International Nuclear Information System (INIS)

    Smith, H.D. Jr.; Arnold, D.M.

    1980-01-01

    This invention concerns nuclear techniques for determining the proportion or percentage of water contained in a petroleum stream and the salinity level of such water in oil refining and production operations. This technique consists in bombarding the liquid with fast neutrons from an appropriate source, these neutrons being slowed down to the point of becoming slow neutrons that can be captured by the substances present in the liquid thus giving rise to capture gamma rays. The energy spectrum of the gamma rays resulting from the capture of these slow or 'thermal' neutrons obtained in this manner, makes it possible to determine the presence of chlorine in the liquid and to measure its concentration so that if the degree of salinity of the liquid is known, the amount of salt water in it may be determined. Furthermore, the sulphur level can also be determined at the same time as the concentration of chlorine in certain conditions [fr

  10. Phosphorus loss to runoff water twenty-four hours after application of liquid swine manure or fertilizer.

    Science.gov (United States)

    Tabbara, Hadi

    2003-01-01

    Phosphorus (P) added to soil from fertilizer or manure application could pose a threat to water quality due to its role in eutrophication of fresh water resources. Incorporating such amendments into the soil is an established best management practice (BMP) for reducing soluble P losses in runoff water, but could also lead to higher erosion. The objective of this study was to test whether incorporation of manure or fertilizer 24 h before an intense rain could also reduce sediment-bound and total phosphorus (TP) losses in runoff. A rainfall simulation study was conducted on field plots (sandy loam with 6-7% slope, little surface residue, recently cultivated) that received two application rates of liquid swine manure or liquid ammonium polyphosphate fertilizer, using either surface-broadcast or incorporated methods of application. Incorporation increased the total suspended solids (TSS) concentrations in runoff but mass losses were not affected. Incorporation also reduced flow-weighted concentrations and losses of dissolved reactive phosphorus (DRP) and TP by as much as 30 to 60% depending on source (fertilizer vs. manure) and application rate. Phosphorus is moved below the mixing zone of interaction on incorporation, and thus the effect of the amount and availability of P in this zone is more important than cultivation on subsequent P losses in runoff. Incorporating manure or fertilizer in areas of intense erosive rain, recent extensive tillage, and with little or no surface residue is therefore a best management practice that should be adhered to in order to minimize contamination of surface water. Results also show comparatively lower P losses from manure than fertilizer.

  11. Particle self-assembly at ionic liquid-based interfaces.

    Science.gov (United States)

    Frost, Denzil S; Nofen, Elizabeth M; Dai, Lenore L

    2014-04-01

    This review presents an overview of the nature of ionic liquid (IL)-based interfaces and self-assembled particle morphologies of IL-in-water, oil- and water-in-IL, and novel IL-in-IL Pickering emulsions with emphasis on their unique phenomena, by means of experimental and computational studies. In IL-in-water Pickering emulsions, particles formed monolayers at ionic liquid-water interfaces and were close-packed on fully covered emulsion droplets or aggregated on partially covered droplets. Interestingly, other than equilibrating at the ionic liquid-water interfaces, microparticles with certain surface chemistries were extracted into the ionic liquid phase with a high efficiency. These experimental findings were supported by potential of mean force calculations, which showed large energy drops as hydrophobic particles crossed the interface into the IL phase. In the oil- and water-in-IL Pickering emulsions, microparticles with acidic surface chemistries formed monolayer bridges between the internal phase droplets rather than residing at the oil/water-ionic liquid interfaces, a significant deviation from traditional Pickering emulsion morphology. Molecular dynamics simulations revealed aspects of the mechanism behind this bridging phenomenon, including the role of the droplet phase, surface chemistry, and inter-particle film. Novel IL-in-IL Pickering emulsions exhibited an array of self-assembled morphologies including the previously observed particle absorption and bridging phenomena. The appearance of these morphologies depended on the particle surface chemistry as well as the ILs used. The incorporation of particle self-assembly with ionic liquid science allows for new applications at the intersection of these two fields, and have the potential to be numerous due to the tunability of the ionic liquids and particles incorporated, as well as the particle morphology by combining certain groups of particle surface chemistry, IL type (protic or aprotic), and whether oil

  12. Numerical simulation of superheated vapor bubble rising in stagnant liquid

    Science.gov (United States)

    Samkhaniani, N.; Ansari, M. R.

    2017-09-01

    In present study, the rising of superheated vapor bubble in saturated liquid is simulated using volume of fluid method in OpenFOAM cfd package. The surface tension between vapor-liquid phases is considered using continuous surface force method. In order to reduce spurious current near interface, Lafaurie smoothing filter is applied to improve curvature calculation. Phase change is considered using Tanasawa mass transfer model. The variation of saturation temperature in vapor bubble with local pressure is considered with simplified Clausius-Clapeyron relation. The couple velocity-pressure equation is solved using PISO algorithm. The numerical model is validated with: (1) isothermal bubble rising and (2) one-dimensional horizontal film condensation. Then, the shape and life time history of single superheated vapor bubble are investigated. The present numerical study shows vapor bubble in saturated liquid undergoes boiling and condensation. It indicates bubble life time is nearly linear proportional with bubble size and superheat temperature.

  13. Looking for the rainbow on exoplanets covered by liquid and icy water clouds

    NARCIS (Netherlands)

    Karalidi, T.; Stam, D.M.; Hovenier, J.W.

    2012-01-01

    Aims. Looking for the primary rainbow in starlight that is reflected by exoplanets appears to be a promising method to search for liquid water clouds in exoplanetary atmospheres. Ice water clouds, that consist of water crystals instead of water droplets, could potentially mask the rainbow feature in

  14. Gas hydrate inhibition by perturbation of liquid water structure

    Science.gov (United States)

    Sa, Jeong-Hoon; Kwak, Gye-Hoon; Han, Kunwoo; Ahn, Docheon; Lee, Kun-Hong

    2015-06-01

    Natural gas hydrates are icy crystalline materials that contain hydrocarbons, which are the primary energy source for this civilization. The abundance of naturally occurring gas hydrates leads to a growing interest in exploitation. Despite their potential as energy resources and in industrial applications, there is insufficient understanding of hydrate kinetics, which hinders the utilization of these invaluable resources. Perturbation of liquid water structure by solutes has been proposed to be a key process in hydrate inhibition, but this hypothesis remains unproven. Here, we report the direct observation of the perturbation of the liquid water structure induced by amino acids using polarized Raman spectroscopy, and its influence on gas hydrate nucleation and growth kinetics. Amino acids with hydrophilic and/or electrically charged side chains disrupted the water structure and thus provided effective hydrate inhibition. The strong correlation between the extent of perturbation by amino acids and their inhibition performance constitutes convincing evidence for the perturbation inhibition mechanism. The present findings bring the practical applications of gas hydrates significantly closer, and provide a new perspective on the freezing and melting phenomena of naturally occurring gas hydrates.

  15. Molecular dynamics simulation of cyclodextrin aggregation and extraction of Anthracene from non-aqueous liquid phase

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Xinzhe [Shenzhen Key Laboratory for Coastal Ocean Dynamic and Environment, Division of Ocean Science and Technology, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China); School of Environment, Tsinghua University, Beijing 100084 (China); Wu, Guozhong [Shenzhen Key Laboratory for Coastal Ocean Dynamic and Environment, Division of Ocean Science and Technology, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China); Chen, Daoyi, E-mail: chen.daoyi@sz.tsinghua.edu.cn [Shenzhen Key Laboratory for Coastal Ocean Dynamic and Environment, Division of Ocean Science and Technology, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China)

    2016-12-15

    Cyclodextrin (CD) extraction is widely used for the remediation of polycyclic aromatic hydrocarbons (PAH) pollution, but it remains unclear about the influence of CD aggregation on the PAH transport from non-aqueous liquid phase to water. The atomistic adsorption and complexation of PAHs (32 anthracenes) by CD aggregates (48 β-cyclodextrins) were studied by molecular dynamics simulations at hundreds of nanoseconds time scale. Results indicated that high temperature promoted the βCD aggregation in bulk oil, which was not found in bulk water. Nevertheless, the fractions of anthracenes entrapped inside the βCDs cavity in both scenarios were significantly increased when temperature increased from 298 to 328 K. Free energy calculation for the sub-steps of CD extraction demonstrated that the anthracenes could be extracted when the βCDs arrived at the water-oil interface or after the βCDs entered the bulk oil. The former was kinetic-controlled while the latter was thermodynamic-limited process. Results also highlighted the formation of porous structures by CD aggregates in water, which was able to sequestrate PAH clusters with the size obviously larger than the cavity diameter of individual CD. This provided an opportunity for the extraction of recalcitrant PAHs with molecular size larger than anthracenes by cyclodextrins.

  16. Ionic liquid-based microwave-assisted dispersive liquid-liquid microextraction and derivatization of sulfonamides in river water, honey, milk, and animal plasma.

    Science.gov (United States)

    Xu, Xu; Su, Rui; Zhao, Xin; Liu, Zhuang; Zhang, Yupu; Li, Dan; Li, Xueyuan; Zhang, Hanqi; Wang, Ziming

    2011-11-30

    The ionic liquid-based microwave-assisted dispersive liquid-liquid microextraction (IL-based MADLLME) and derivatization was applied for the pretreatment of six sulfonamides (SAs) prior to the determination by high-performance liquid chromatography (HPLC). By adding methanol (disperser), fluorescamine solution (derivatization reagent) and ionic liquid (extraction solvent) into sample, extraction, derivatization, and preconcentration were continuously performed. Several experimental parameters, such as the type and volume of extraction solvent, the type and volume of disperser, amount of derivatization reagent, microwave power, microwave irradiation time, pH of sample solution, and ionic strength were investigated and optimized. When the microwave power was 240 W, the analytes could be derivatized and extracted simultaneously within 90 s. The proposed method was applied to the analysis of river water, honey, milk, and pig plasma samples, and the recoveries of analytes obtained were in the range of 95.0-110.8, 95.4-106.3, 95.0-108.3, and 95.7-107.7, respectively. The relative standard deviations varied between 1.5% and 7.3% (n=5). The results showed that the proposed method was a rapid, convenient and feasible method for the determination of SAs in liquid samples. Copyright © 2011 Elsevier B.V. All rights reserved.

  17. Simulation of Two-Phase Natural Circulation Loop for Core Cather Cooling Using Air Water

    International Nuclear Information System (INIS)

    Revankar, S. T.; Huang, S. F.; Song, K. W.; Rhee, B. W.; Park, R. J.; Song, J. H.

    2012-01-01

    A closed loop natural circulation system employs thermally induced density gradients in single phase or two-phase liquid form to induce circulation of the working fluid thereby obviating the need for any mechanical moving parts such as pumps and pump controls. This increases the reliability and safety of the cooling system and reduces installation, operation and maintenance costs. That is the reason natural circulation cooling has been considered in advanced reactor core cooling and in engineered safety systems. Natural circulation cooling has been proposed to remove reactor decay heat by external vessel cooling for in-vessel core retention during sever accident scenario. Recently in APR1400 reactor core catcher design natural circulation cooling is proposed to stabilize and cool the corium ejected from the reactor vessel following core melt and breach of reactor vessel. The natural circulation flow is similar to external vessel cooling where water flows through an inclined narrow gap below hot surface and is heated to produce boiling. The two-phase natural circulation enables cooling of the corium pool collected on core catcher. Due to importance of this problem this paper focuses simulation of the two-phase natural circulation through inclined gap using air-water system. Scaling criteria for air-water loop are derived that enable simulation of the flow regimes and natural circulation flow rates in such systems using air-water system

  18. Range-energy relations and stopping power of water, water vapour and tissue equivalent liquid for α particles over the energy range 0.5 to 8 MeV

    International Nuclear Information System (INIS)

    Palmer, R.B.J.; Akhavan-Rezayat, Ahmad

    1978-01-01

    Experimental range-energy relations are presented for alpha particles in water, water vapour and tissue equivalent liquid at energies up to 8 MeV. From these relations differential stopping powers are derived at 0.25 MeV energy intervals. Consideration is given to sources of error in the range-energy measurements and to the uncertainties that these will introduce into the stopping power values. The ratio of the differential stopping power of muscle equivalent liquid to that of water over the energy range 0.5 to 7.5 MeV is discussed in relation to the specific gravity and chemical composition of the muscle equivalent liquid. Theoretical molecular stopping power calculations based upon the Bethe formula are also presented for water. The effect of phase upon the stopping power of water is discussed. The molecular stopping power of water vapour is shown to be significantly higher than that of water for energies below 1.25 MeV and above 2.5 MeV, the ratio of the two stopping powers rising to 1.39 at 0.5 MeV and to 1.13 at 7.0 MeV. Stopping power measurements for other liquids and vapours are compared with the results for water and water vapour and some are observed to have stopping power ratios in the vapour and liquid phases which vary with energy in a similar way to water. It is suggested that there may be several factors contributing to the increased stopping power of liquids. The need for further experimental results on a wider range of liquids is stressed

  19. Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface.

    Science.gov (United States)

    Chevrot, G; Schurhammer, R; Wipff, G

    2007-04-28

    We report a molecular dynamics study of chlorinated cobalt bis(dicarbollide) anions [(B(9)C(2)H(8)Cl(3))(2)Co](-)"CCD(-)" in octanol and at the octanol-water interface, with the main aim to understand why these hydrophobic species act as strong synergists in assisted liquid-liquid cation extraction. Neat octanol is quite heterogeneous and is found to display dual solvation properties, allowing to well solubilize CCD(-), Cs(+) salts in the form of diluted pairs or oligomers, without displaying aggregation. At the aqueous interface, octanol behaves as an amphiphile, forming either monolayers or bilayers, depending on the initial state and confinement conditions. In biphasic octanol-water systems, CCD(-) anions are found to mainly partition to the organic phase, thus attracting Cs(+) or even more hydrophilic counterions like Eu(3+) into that phase. The remaining CCD(-) anions adsorb at the interface, but are less surface active than at the chloroform interface. Finally, we compare the interfacial behavior of the Eu(BTP)(3)(3+) complex in the absence and in the presence of CCD(-) anions and extractant molecules. It is found that when the CCD(-)'s are concentrated enough, the complex is extracted to the octanol phase. Otherwise, it is trapped at the interface, attracted by water. These results are compared to those obtained with chloroform as organic phase and discussed in the context of synergistic effect of CCD(-) in liquid-liquid extraction, pointing to the importance of dual solvation properties of octanol and of the hydrophobic character of CCD(-) for synergistic extraction of cations.

  20. [Development and application of a multi-species water quality model for water distribution systems with EPANET-MSX].

    Science.gov (United States)

    Sun, Fu; Chen, Ji-ning; Zeng, Si-yu

    2008-12-01

    A conceptual multi-species water quality model for water distribution systems was developed on the basis of the toolkit of the EPANET-MSX software. The model divided the pipe segment into four compartments including pipe wall, biofilm, boundary layer and bulk liquid. The involved processes were substrate utilization and microbial growth, decay and inactivation of microorganisms, mass transfer of soluble components through the boundary layer, adsorption and desorption of particular components between bulk liquid and biofilm, oxidation and halogenation of organic matter by residual chlorine, and chlorine consumption by pipe wall. The fifteen simulated variables included the seven common variables both in the biofilm and in the bulk liquid, i.e. soluble organic matter, particular organic matter, ammonia nitrogen, residual chlorine, heterotrophic bacteria, autotrophic bacteria and inert solids, as well as biofilm thickness on the pipe wall. The model was validated against the data from a series of pilot experiments, and the simulation accuracy for residual chlorine and turbidity were 0.1 mg/L and 0.3 NTU respectively. A case study showed that the model could reasonably reflect the dynamic variation of residual chlorine and turbidity in the studied water distribution system, while Monte Carlo simulation, taking into account both the variability of finished water from the waterworks and the uncertainties of model parameters, could be performed to assess the violation risk of water quality in the water distribution system.

  1. Speciation of mercury in water samples by dispersive liquid-liquid microextraction combined with high performance liquid chromatography-inductively coupled plasma mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Jia Xiaoyu; Han Yi; Liu Xinli [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Science, Changchun 130022 (China); Graduate School of Chinese Academy of Sciences, Beijing 100039 (China); Duan Taicheng, E-mail: tcduan@ciac.jl.cn [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Science, Changchun 130022 (China); Chen Hangting, E-mail: htchen@ciac.jl.cn [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Science, Changchun 130022 (China)

    2011-01-15

    The dispersive liquid-liquid microextraction (DLLME) combined with high performance liquid chromatography-inductively coupled plasma mass spectrometry for the speciation of mercury in water samples was described. Firstly methylmercury (MeHg{sup +}) and mercury (Hg{sup 2+}) were complexed with sodium diethyldithiocarbamate, and then the complexes were extracted into carbon tetrachloride by using DLLME. Under the optimized conditions, the enrichment factors of 138 and 350 for MeHg{sup +} and Hg{sup 2+} were obtained from only 5.00 mL sample solution. The detection limits of the analytes (as Hg) were 0.0076 ng mL{sup -1} for MeHg{sup +} and 0.0014 ng mL{sup -1} for Hg{sup 2+}, respectively. The relative standard deviations for ten replicate measurements of 0.5 ng mL{sup -1} MeHg{sup +} and Hg{sup 2+} were 6.9% and 4.4%, respectively. Standard reference material of seawater (GBW(E)080042) was analyzed to verify the accuracy of the method and the results were in good agreement with the certified values. Finally, the developed method was successfully applied for the speciation of mercury in three environmental water samples.

  2. Liquid densities and excess molar volumes for (ionic liquids + methanol + water) ternary system at atmospheric pressure and at various temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Deenadayalu, Nirmala [Department of Chemistry, Durban University of Technology, Steve Biko Campus, P.O. Box 1334, Durban, KwaZulu-Natal 4001 (South Africa)], E-mail: NirmalaD@dut.ac.za; Kumar, Satish; Bhujrajh, Pravena [Department of Chemistry, Durban University of Technology, Steve Biko Campus, P.O. Box 1334, Durban, KwaZulu-Natal 4001 (South Africa)

    2007-09-15

    Excess molar volumes, V{sub m}{sup E} have been evaluated from density measurements over the entire composition range for ternary liquid system of ionic liquid (1-ethyl-3-methyl-imidazolium diethylenglycol monomethylether sulphate {l_brace}[EMIM][CH{sub 3}(OCH{sub 2}CH{sub 2}){sub 2}OSO{sub 3}]) (1) + methanol (2) + water (3){r_brace} at T = (298.15, 303.15, and 313.15) K. A vibrating tube densimeter was used for these measurements at atmospheric pressure. The V{sub m}{sup E} values were found to be negative at T = (298.15 and 303.15) K. For {l_brace}[EMIM][CH{sub 3}(OCH{sub 2}CH{sub 2}){sub 2}OSO{sub 3}] (1) + methanol (2) + water (3){r_brace} at T = 313.15 K the V{sub m}{sup E} values become positive at higher mole fraction of ionic liquid and at a corresponding decrease in mole fraction of water. All the experimental data were fitted with the Redlich-Kister equation. The results have also been analysed in term of graph theoretical approach.

  3. Towards Molecular Dynamics Simulations of Chiral Room-Temperature Ionic Liquids

    Czech Academy of Sciences Publication Activity Database

    Lísal, Martin; Chval, Z.; Storch, Jan; Izák, Pavel

    2014-01-01

    Roč. 189, SI (2014), s. 85-94 ISSN 0167-7322 R&D Projects: GA ČR(CZ) GAP106/12/0569; GA MŠk LH12020 Institutional support: RVO:67985858 Keywords : chiral room-temperature ionic liquid * molecular dynamics simulation * non-polarizable fully flexible all-atom force field Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.515, year: 2014

  4. Laboratory simulation of high-level liquid waste evaporation and storage

    International Nuclear Information System (INIS)

    Anderson, P.A.

    1978-01-01

    The reprocessing of nuclear fuel generates high-level liquid wastes (HLLW) which require interim storage pending solidification. Interim storage facilities are most efficient if the HLLW is evaporated prior to or during the storage period. Laboratory evaporation and storage studies with simulated waste slurries have yielded data which are applicable to the efficient design and economical operation of actual process equipment

  5. Liquid radioactive waste processing system for pressurized water reactor plants

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    This Standard sets forth design, construction, and performance requirements, with due consideration for operation, of the Liquid Radioactive Waste Processing System for pressurized water reactor plants for design basis inputs. For the purpose of this Standard, the Liquid Radioactive Waste Processing System begins at the interfaces with the reactor coolant pressure boundary and the interface valve(s) in lines from other systems, or at those sumps and floor drains provided for liquid waste with the potential of containing radioactive material; and it terminates at the point of controlled discharge to the environment, at the point of interface with the waste solidification system, and at the point of recycle back to storage for reuse

  6. Kapitza Resistance between Few-Layer Graphene and Water: Liquid Layering Effects

    DEFF Research Database (Denmark)

    Alexeev, Dmitry; Chen, Jie; Walther, Jens Honore

    2015-01-01

    difference in the phonon mean free path between the FLG and water. Remarkably, RK is strongly dependent on the layering of water adjacent to the FLG, exhibiting an inverse proportionality relationship to the peak density of the first water layer, which is consistent with better acoustic phonon matching...... between FLG and water. These findings suggest novel ways to engineer the thermal transport properties of solid−liquidinterfaces by controlling and regulating the liquid layering at the interface....

  7. Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih

    Energy Technology Data Exchange (ETDEWEB)

    Shi, L.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

    2015-07-07

    OH-stretch inelastic incoherent neutron scattering (IINS) has been measured to determine the vibrational density of states (VDOS) in the OH-stretch region for liquid water, supercooled water, and ice Ih, providing complementary information to IR and Raman spectroscopies about hydrogen bonding in these phases. In this work, we extend the combined electronic-structure/molecular-dynamics (ES/MD) method, originally developed by Skinner and co-workers to simulate OH-stretch IR and Raman spectra, to the calculation of IINS spectra with small k values. The agreement between theory and experiment in the limit k → 0 is reasonable, further validating the reliability of the ES/MD method in simulating OH-stretch spectroscopy in condensed phases. The connections and differences between IINS and IR spectra are analyzed to illustrate the advantages of IINS over IR in estimating the OH-stretch VDOS.

  8. Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih

    International Nuclear Information System (INIS)

    Shi, L.; Skinner, J. L.

    2015-01-01

    OH-stretch inelastic incoherent neutron scattering (IINS) has been measured to determine the vibrational density of states (VDOS) in the OH-stretch region for liquid water, supercooled water, and ice Ih, providing complementary information to IR and Raman spectroscopies about hydrogen bonding in these phases. In this work, we extend the combined electronic-structure/molecular-dynamics (ES/MD) method, originally developed by Skinner and co-workers to simulate OH-stretch IR and Raman spectra, to the calculation of IINS spectra with small k values. The agreement between theory and experiment in the limit k → 0 is reasonable, further validating the reliability of the ES/MD method in simulating OH-stretch spectroscopy in condensed phases. The connections and differences between IINS and IR spectra are analyzed to illustrate the advantages of IINS over IR in estimating the OH-stretch VDOS

  9. The flexibility of SIMPSON and SIMMOL for numerical simulations in solid-and liquid-state NMR spectroscopy

    International Nuclear Information System (INIS)

    Vosegaard, T.; Malmendal, A.; Nielsen, N.C.

    2002-01-01

    Addressing the need for numerical simulations in the design and interpretation of advanced solid- and liquid-state NMR experiments, we present a number of novel features for numerical simulations based on the SIMPSON and SIMMOL open source software packages. Major attention is devoted to the flexibility of these Tcl-interfaced programs for numerical simulation of NMR experiments being complicated by demands for efficient powder averaging, large spin systems, and multiple-pulse rf irradiation. These features are exemplified by fast simulation of second-order quadrupolar powder patterns using crystallite interpolation, analysis of rotary resonance triple-quantum excitation for quadrupolar nuclei, iterative fitting of MQ-MAS spectra by combination of SIMIPSON and MINUIT, simulation of multiple-dimensional PISEMA-type correlation experiments for macroscopically oriented membrane proteins, simulation of Hartman-Hahn polarization transfers in liquid-state NMR, and visualization of the spin evolution under complex composite broad-band excitation pulses. (author)

  10. Measuring Low Concentrations of Liquid Water in Soil

    Science.gov (United States)

    Buehler, Martin

    2009-01-01

    An apparatus has been developed for measuring the low concentrations of liquid water and ice in relatively dry soil samples. Designed as a prototype of instruments for measuring the liquidwater and ice contents of Lunar and Martian soils, the apparatus could also be applied similarly to terrestrial desert soils and sands. The apparatus is a special-purpose impedance spectrometer: Its design is based on the fact that the electrical behavior of a typical soil sample is well approximated by a network of resistors and capacitors in which resistances decrease and capacitances increase (and, hence, the magnitude of impedance decreases) with increasing water content.

  11. A comparison between integral equation theory and molecular dynamics simulations of dense, flexible polymer liquids

    International Nuclear Information System (INIS)

    Curro, J.G.; Schweizer, K.S.; Grest, G.S.; Kremer, K.; Corporate Research Science Laboratory, Exxon Research and Engineering Company, Annandale, New Jersey 08801; Institut fur Festkorperforschung der Kernforschungsanlage Julich, D-5170 Julich, Federal Republic of Germany)

    1989-01-01

    Recently we (J.G.C. and K.S.S.) formulated a tractable ''reference interaction site model'' (RISM) integral equation theory of flexible polymer liquids. The purpose of this paper is to compare the results of the theory with recent molecular dynamics simulations (G.S.G. and K.K.) on dense chain liquids of degree of polymerization N=50 and 200. Specific comparisons were made between theory and simulation for the intramolecular structure factor ω(k) and the intermolecular radial distribution function g(r) in the liquid. In particular it was possible to independently test the assumptions inherent in the RISM theory and the additional ideality approximation that was made in the initial application of the theory. This comparison was accomplished by calculating the intermolecular g(r) using the simulated intramolecular structure factor, as well as, ω(k) derived from a freely jointed chain model.The RISM theory results, using the simulated ω(k), were found to be in excellent agreement, over all length scales, with the g(r) from molecular dynamics simulations. The theoretical predictions using the ''ideal'' intramolecular structure factor tended to underestimate g(r) near contact, indicating local intramolecular expansion of the chains. This local expansion can be incorporated into the theory self consistently by including the effects of the ''medium induced'' potential on the intramolecular structure

  12. Behavior of supercooled aqueous solutions stemming from hidden liquid–liquid transition in water

    Energy Technology Data Exchange (ETDEWEB)

    Biddle, John W.; Holten, Vincent; Anisimov, Mikhail A., E-mail: anisimov@umd.edu [Institute for Physical Science and Technology and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742 (United States)

    2014-08-21

    A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid–liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid–liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H{sub 2}O-NaCl and H{sub 2}O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid–liquid transition. We elucidate the non-conserved nature of the order parameter (extent of “reaction” between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.

  13. Behavior of supercooled aqueous solutions stemming from hidden liquid–liquid transition in water

    International Nuclear Information System (INIS)

    Biddle, John W.; Holten, Vincent; Anisimov, Mikhail A.

    2014-01-01

    A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid–liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid–liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H 2 O-NaCl and H 2 O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid–liquid transition. We elucidate the non-conserved nature of the order parameter (extent of “reaction” between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases

  14. Modified ionic liquid cold-induced aggregation dispersive liquid-liquid microextraction followed by atomic absorption spectrometry for trace determination of zinc in water and food samples

    International Nuclear Information System (INIS)

    Zeeb, M.; Sadeghi, M.

    2011-01-01

    We report on a new method for the microextraction and determination of zinc (II). The ion is accumulated via ionic-liquid cold-induced aggregation dispersive liquid-liquid microextraction (IL-CIA-DLLME) followed by flame atomic absorption spectrometry (FAAS). The ionic liquid (IL) 1-hexyl-3-methylimidazolium hexafluorophosphate is dispersed into a heated sample solution containing sodium hexafluorophosphate as a common ion source. The solution is then placed in an ice-water bath upon which a cloudy solution forms due to the decrease of the solubility of the IL. Zinc is complexed with 8-hydroxyquinoline and extracted into the IL. The enriched phase is dissolved in a diluting agent and introduced to the FAAS. The method is not influenced by variations in the ionic strength of the sample solution. Factors affecting the performance were evaluated and optimized. At optimum conditions, the limit of detection is 0.18 μg L -1 , and the relative standard deviation is 3.0% (at n=5). The method was validated by recovery experiments and by analyzing a certified reference material and successfully applied to the determination of Zn (II) in water and food samples. (author)

  15. Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study

    Science.gov (United States)

    Nikzad, Mohammadreza; Azimian, Ahmad Reza; Rezaei, Majid; Nikzad, Safoora

    2017-11-01

    Investigation of the effects of E-fields on the liquid-vapor interface is essential for the study of floating water bridge and wetting phenomena. The present study employs the molecular dynamics method to investigate the effects of parallel and perpendicular E-fields on the water liquid-vapor interface. For this purpose, density distribution, number of hydrogen bonds, molecular orientation, and surface tension are examined to gain a better understanding of the interface structure. Results indicate enhancements in parallel E-field decrease the interface width and number of hydrogen bonds, while the opposite holds true in the case of perpendicular E-fields. Moreover, perpendicular fields disturb the water structure at the interface. Given that water molecules tend to be parallel to the interface plane, it is observed that perpendicular E-fields fail to realign water molecules in the field direction while the parallel ones easily do so. It is also shown that surface tension rises with increasing strength of parallel E-fields, while it reduces in the case of perpendicular E-fields. Enhancement of surface tension in the parallel field direction demonstrates how the floating water bridge forms between the beakers. Finally, it is found that application of external E-fields to the liquid-vapor interface does not lead to uniform changes in surface tension and that the liquid-vapor interfacial tension term in Young's equation should be calculated near the triple-line of the droplet. This is attributed to the multi-directional nature of the droplet surface, indicating that no constant value can be assigned to a droplet's surface tension in the presence of large electric fields.

  16. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  17. Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes

    Science.gov (United States)

    Chiou, C.T.; Schmedding, D.W.; Manes, M.

    2005-01-01

    A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V??), is adapted to predict the octanol-water partition coefficient (K ow) from the liquid or supercooled-liquid solute water solubility (Sw), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g., halogenated aliphatic hydrocarbons, alkylbenzenes, halogenated benzenes, ethers, esters, PAHs, PCBs, organochlorines, organophosphates, carbamates, and amidesureas-triazines), which comprise a total of 215 test compounds spanning about 10 orders of magnitude in Sw and 8.5 orders of magnitude in Kow. Except for phenols and alcohols, which require special considerations of the Kow data, the correlation predicts the Kow within 0.1 log units for most compounds, much independent of the compound type or the magnitude in K ow. With reliable Sw and V data for compounds of interest, the correlation provides an effective means for either predicting the unavailable log Kow values or verifying the reliability of the reported log Kow data. ?? 2005 American Chemical Society.

  18. The HKS model for electron production in liquid water by light ions

    International Nuclear Information System (INIS)

    Bernal, M.A.; Liendo, J.A.

    2006-01-01

    The HKS model developed to determine ionization cross sections (ICS) for the interaction of non-relativistic ions with matter, is used for 0.5 MeV protons impinging on liquid water and some inconsistencies between the single (SDCS) and double (DDCS) differential cross section values predicted by the formalism are found. To overcome this problem, new SDCS and DDCS formulas are determined analytically by use of the transition probabilities published by Hansen and Kocbach [J.P. Hansen, L. Kocbach, J. Phys. B 22 (1989) L71]. The new cross section expressions applied to the 0.5 MeV proton on liquid water case, give perfectly consistent SDCS and DDCS values. Furthermore, SDCS and DDCS values predicted from the new formulas for ionization of liquid water by protons (0.5-4.2 MeV/u) and alpha particles (0.3-0.5 MeV/u) are compared with corresponding experimental cross section values reported in the literature for water vapor ionization. Despite of the simplicity of the HKS model, accurate secondary electron energy distributions can be obtained, even for electron energies as low as 10 eV. Although the same accuracy cannot be achieved for electron angular distributions, the HKS formalism can still be used when these distributions are not critical

  19. Vapor-liquid equilibria of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems

    Energy Technology Data Exchange (ETDEWEB)

    Mun, S Y; Lee, H

    1999-12-01

    Vapor-liquid equilibrium data of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems were measured at 60, 160, 300, and 760 mmHg at temperatures ranging from 315 to 488 K. The apparatus used in this work is a modified still especially designed for the measurement of low-pressure VLE, in which both liquid and vapor are continuously recirculated. For the analysis of salt-containing solutions, a method incorporating refractometry and gravimetry was used. From the experimental measurements, the effect of lithium bromide on the VLE behavior of water + 1,3-propanediol was investigated. The experimental data of the salt-free system were successfully correlated using the Wilson, NRTL, and UNIQUAC models. In addition, the extended UNIQUAC model of Sander et al. was applied to the VLE calculation of salt-containing mixtures.

  20. Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

    Science.gov (United States)

    Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos

    2016-06-22

    The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

  1. Numerical Simulation on the Liquid Bridge Formation by the Applied Electric Pulse

    Science.gov (United States)

    Hong, Jin Seok; Kang, In Seok

    2010-11-01

    In this work, liquid bridge (LB) formation by the applied electric field is analyzed numerically. Numerical simulation captures the temporal behavior of liquid surface during the LB formation between a top plate and a bottom nozzle. Numerical results show the three stages of LB formation; interface elevation, impact/fast spreading and slow spreading/stabilization. The effect of the applied voltage pulse is also studied in terms of minimal electrical energy for LB formation. Non-linear behavior such as bubble trapping at the impact of liquid to plate is also captured and explained qualitatively. Grounded and floating plate is considered. The wetting criterion for LB formation is suggested and explained in terms of capillary pressure. The linear decrease of the final contact radius with the top plate contact angle is shown from the numerical results. In addition, the effects of the liquid properties on the dynamics are briefly discussed.

  2. Hybrid classical/quantum simulation for infrared spectroscopy of water

    Science.gov (United States)

    Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

    2018-05-01

    We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.

  3. Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation.

    Science.gov (United States)

    Becker, Tim M; Wang, Meng; Kabra, Abhishek; Jamali, Seyed Hossein; Ramdin, Mahinder; Dubbeldam, David; Infante Ferreira, Carlos A; Vlugt, Thijs J H

    2018-04-18

    For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required thermodynamic properties, i.e., solubility, heat capacity, and heat of absorption, are determined via molecular simulations. These properties are used in a model of the absorption refrigeration cycle to estimate the circulation ratio and the coefficient of performance. We selected two ionic liquids as absorbents: [emim][Tf 2 N], and [emim][SCN]. As refrigerant NH 3 was chosen due to its favorable operating range. The results are compared to the traditional approach in which parameters of a thermodynamic model are fitted to reproduce experimental data. The work shows that simulations can be used to predict the required thermodynamic properties to estimate the performance of absorption refrigeration cycles. However, high-quality force fields are required to accurately predict the cycle performance.

  4. Absorption Refrigeration Cycles with Ammonia–Ionic Liquid Working Pairs Studied by Molecular Simulation

    Science.gov (United States)

    2018-01-01

    For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required thermodynamic properties, i.e., solubility, heat capacity, and heat of absorption, are determined via molecular simulations. These properties are used in a model of the absorption refrigeration cycle to estimate the circulation ratio and the coefficient of performance. We selected two ionic liquids as absorbents: [emim][Tf2N], and [emim][SCN]. As refrigerant NH3 was chosen due to its favorable operating range. The results are compared to the traditional approach in which parameters of a thermodynamic model are fitted to reproduce experimental data. The work shows that simulations can be used to predict the required thermodynamic properties to estimate the performance of absorption refrigeration cycles. However, high-quality force fields are required to accurately predict the cycle performance. PMID:29749996

  5. Determination of Gemfibrozil (Lipitor and Lopid in Water, Biological Fluids and Drug Matrix by Dispersive Liquid-Liquid micro Extraction (DLLME and Liquid Chromatography

    Directory of Open Access Journals (Sweden)

    Ghorbani A.

    2014-07-01

    Full Text Available In this study Dispersive liquid-liquid micro extraction (DLLME coupled with High performance liquid chromatography was applied for the determination of Gemfibrozil in water, drug`s matrix and biological liquids (human plasma and urine. In this method, the appropriate mixture of extraction solvent (200 μl chlorophorm and disperser solvent (1 ml methanol are injected rapidly into the aqueous sample (10.0 ml by syringe, cloudy solution is formed that consisted of fine particles of extraction solvent which is dispersed entirely into aqueous phase. The mixture was centrifuged and the extraction solvent is sedimented on the bottom of the conical test tube. 50 μl of the sedimented phase is puted in a vial and it`s solvent is evaporated. Then 1ml methanol injected to vial and 20 μL of it injected into the HPLC for separation and determination of Gemfibrozil. Some important parameters, such as kind of extraction and disperser solvent, volume of them, extraction time, pH and ionic strength of the aqueous feed solution were optimized. Under the optimum conditions, the enrichment factors and extraction recoveries were 10 and 93.64%. The linear range was (0.1-100.0 mgl-1, limit of detection was 12.3 mgl-1. The relative standard deviations (RSD for 2 mgl-1 of Gemfibrozil in water were 1.3%, (n=10.

  6. Influence of radiative heat and mass transfer mechanism in system “water droplet-high-temperature gases” on integral characteristics of liquid evaporation

    Directory of Open Access Journals (Sweden)

    Glushkov Dmitrii O.

    2015-01-01

    Full Text Available Physical and mathematical (system of differential equations in private derivatives models of heat and mass transfer were developed to investigate the evaporation processes of water droplets and emulsions on its base moving in high-temperature (more than 1000 K gas flow. The model takes into account a conductive and radiative heat transfer in water droplet and also a convective, conductive and radiative heat exchange with high-temperature gas area. Water vapors characteristic temperature and concentration in small wall-adjacent area and trace of the droplet, numerical values of evaporation velocities at different surface temperature, the characteristic time of complete droplet evaporation were determined. Experiments for confidence estimation of calculated integral characteristics of processes under investigation - mass liquid evaporation velocities were conducted with use of cross-correlation recording video equipment. Their satisfactory fit (deviations of experimental and theoretical velocities were less than 15% was obtained. The influence of radiative heat and mass transfer mechanism on characteristics of endothermal phase transformations in a wide temperature variation range was established by comparison of obtained results of numerical simulation with known theoretical data for “diffusion” mechanisms of water droplets and other liquids evaporation in gas.

  7. Pressurized water reactor simulator. Workshop material. 2. ed

    International Nuclear Information System (INIS)

    2005-01-01

    The International Atomic Energy Agency (IAEA) has established an activity in nuclear reactor simulation computer programs to assist its Member States in education. The objective is to provide, for a variety of advanced reactor types, insight and practice in their operational characteristics and their response to perturbations and accident situations. To achieve this, the IAEA arranges for the development and distribution of simulation programs and educational material and sponsors courses and workshops. The workshops are in two parts: techniques and tools for reactor simulator development. And the use of reactor simulators in education. Workshop material for the first part is covered in the IAEA Training Course Series No. 12, 'Reactor Simulator Development' (2001). Course material for workshops using a WWER- 1000 reactor department simulator from the Moscow Engineering and Physics Institute, the Russian Federation is presented in the IAEA Training Course Series No. 21, 2nd edition, 'WWER-1000 Reactor Simulator' (2005). Course material for workshops using a boiling water reactor simulator developed for the IAEA by Cassiopeia Technologies Incorporated of Canada (CTI) is presented in the IAEA publication: Training Course Series No.23, 2nd edition, 'Boiling Water Reactor Simulator' (2005). This report consists of course material for workshops using a pressurized water reactor simulator

  8. Large-Eddy Simulations of Reacting Liquid Spray

    Science.gov (United States)

    Lederlin, Thomas; Sanjose, Marlene; Gicquel, Laurent; Cuenot, Benedicte; Pitsch, Heinz; Poinsot, Thierry

    2008-11-01

    Numerical simulation, which is commonly used in many stages of aero-engine design, still has to demonstrate its predictive capability for two-phase reacting flows. This study is a collaboration between Stanford University and CERFACS to perform LES of a realistic spray combustor installed at ONERA, Toulouse. The experimental configuration is computed on the same unstructured mesh with two different solvers: Stanford's CDP code and CERFACS's AVBP code. CDP uses a low-Mach, variable-density solver with implicit time advancement. Droplets are tracked in a Lagrangian point-particle framework. The combustion model uses a flamelet approach, based on two transported scalars, mixture fraction and reaction progress variable. AVBP is a fully compressible solver with explicit time advancement. The liquid phase is described with an Eulerian method. The flame-turbulence interaction is modeled using a dynamically-thickened flame. Results are compared with experimental data for three regimes: purely gaseous non-reacting flow, non-reacting flow with evaporating droplets, reacting flow with droplets. Both simulations show a good agreement with experimental data and also stress the difference and relative advantages of the numerical methods.

  9. Reactive liquid/liquid extraction of heavy metals from landfill seepage waters. Its characterisation and application

    International Nuclear Information System (INIS)

    Woller, N.

    1994-06-01

    This study demonstrates the applicability of liquid-liquid extraction by means of the commercial complexers LIX26 R and LIX84 R to heavy metal removal from waste waters. The composition of this oil-soluble complex is MeR 2 , where Me denotes Hg 2+ , Cd 2+ , Zn 2+ , Cu 2+ , and Ni 2+ , and R denotes LIX84 R . This composition makes the complex electrically neutral, and all polar groups are located inside the molecule. The extraction efficiency of the complexer LIX84 R for the various metal ions is evident in the succession Cu 2+ , Ni 2+ >> Zn 2+ > Hg 2+ > Cd 2+ . These heavy metal ions are even readily extractable at chloride concentrations of up to 1 mol/l. As the structure of the complexer is that of an oil-soluble surfactant with complexing properties, it accumulates at the phase boundary between oil and water. Measurement of interfacial tension in various solvent systems showed that the polar solvent chloroform permits only a weak accumulation of the complexer (400 nmol/m 2 ), whereas the unpolar solvent kerosine permits greater accumulation specifically on the water side of the phase boundary (1958 nmol/m 2 ). Organic solvents solvate the complexer so well, that it is even removed from the air side of the phase boundary. The differing accumulation of the complexer at the water/oil phase boundary explains the differing increase of phase separation time for polar and unpolar solvents. (orig.) [de

  10. Spatial heterogeneity in liquid–liquid phase transition

    International Nuclear Information System (INIS)

    Duan Yun-Rui; Li Tao; Wu Wei-Kang; Li Jie; Zhou Xu-Yan; Liu Si-Da; Li Hui

    2017-01-01

    Molecular dynamics simulations are performed to investigate the liquid–liquid phase transition (LLPT) and the spatial heterogeneity in Al–Pb monotectic alloys. The results reveal that homogeneous liquid Al–Pb alloy undergoes an LLPT, separating into Al-rich and Pb-rich domains, which is quite different from the isocompositional liquid water with a transition between low-density liquid (LDL) and high-density liquid (HDL). With spatial heterogeneity becoming large, LLPT takes place correspondingly. The relationship between the cooling rate, relaxation temperature and percentage of Al and the spatial heterogeneity is also reported. This study may throw light on the relationship between the structure heterogeneity and LLPT, which provides novel strategies to control the microstructures in the fabrication of the material with high performance. (paper)

  11. Thermodynamic mechanism of density anomaly of liquid water

    Directory of Open Access Journals (Sweden)

    Makoto eYasutomi

    2015-03-01

    Full Text Available Although density anomaly of liquid water has long been studied by many different authors up to now, it is not still cleared what thermodynamic mechanism induces the anomaly. The thermodynamic properties of substances are determined by interparticle interactions. We analyze what characteristics of pair potential cause the density anomaly on the basis of statistical mechanics and thermodynamics using a thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA. We consider a fluid of spherical particles with a pair potential given by a hard-core repulsion plus a soft-repulsion and an attraction. We show that the density anomaly occurs when the value of the soft-repulsive potential at hard-core contact is in some proper range, and the range depends on the attraction. Further, we show that the behavior of the excess internal energy plays an essential role in the density anomaly and the behavior is mainly determined by the values of the soft-repulsive potential, especially near the hard core contact. Our results show that most of ideas put forward up to now are not the direct causes of the density anomaly of liquid water.

  12. Simulation of bulk phases formed by polyphilic liquid crystal dendrimers

    Directory of Open Access Journals (Sweden)

    J.M. Ilnytskyi

    2010-01-01

    Full Text Available A coarse-grained simulation model for a third generation liquid crystalline dendrimer (LCDr is presented. It allows, for the first time, for a successful molecular simulation study of a relation between the shape of a polyphilic macromolecular mesogen and the symmetry of a macroscopic phase. The model dendrimer consists of a soft central sphere and 32 grafted chains each terminated by a mesogen group. The mesogenic pair interactions are modelled by the recently proposed soft core spherocylinder model of Lintuvuori and Wilson [J. Chem. Phys, 128, 044906, (2008]. Coarse-grained (CG molecular dynamics (MD simulations are performed on a melt of 100 molecules in the anisotropic-isobaric ensemble. The model LCDr shows conformational bistability, with both rod-like and disc-like conformations stable at lower temperatures. Each conformation can be induced by an external aligning field of appropriate symmetry that acts on the mesogens (uniaxial for rod-like and planar for disc-like, leading to formation of a monodomain smectic A (SmA or a columnar (Col phase, respectively. Both phases are stable for approximately the same temperature range and both exhibit a sharp transition to an isotropic cubic-like phase upon heating. We observe a very strong coupling between the conformation of the LCDr and the symmetry of a bulk phase, as suggested previously by theory. The study reveals rich potential in terms of the application of this form of CG modelling to the study of molecular self-assembly of liquid crystalline macromolecules.

  13. Intercomparison of model simulations of mixed-phase clouds observed during the ARM Mixed-Phase Arctic Cloud Experiment. Part I: Single layer cloud

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Stephen A.; McCoy, Renata B.; Morrison, Hugh; Ackerman, Andrew S.; Avramov, Alexander; de Boer, Gijs; Chen, Mingxuan; Cole, Jason N.S.; Del Genio, Anthony D.; Falk, Michael; Foster, Michael J.; Fridlind, Ann; Golaz, Jean-Christophe; Hashino, Tempei; Harrington, Jerry Y.; Hoose, Corinna; Khairoutdinov, Marat F.; Larson, Vincent E.; Liu, Xiaohong; Luo, Yali; McFarquhar, Greg M.; Menon, Surabi; Neggers, Roel A. J.; Park, Sungsu; Poellot, Michael R.; Schmidt, Jerome M.; Sednev, Igor; Shipway, Ben J.; Shupe, Matthew D.; Spangenberg, Douglas A.; Sud, Yogesh C.; Turner, David D.; Veron, Dana E.; von Salzen, Knut; Walker, Gregory K.; Wang, Zhien; Wolf, Audrey B.; Xie, Shaocheng; Xu, Kuan-Man; Yang, Fanglin; Zhang, Gong

    2009-02-02

    Results are presented from an intercomparison of single-column and cloud-resolving model simulations of a cold-air outbreak mixed-phase stratocumulus cloud observed during the Atmospheric Radiation Measurement (ARM) program's Mixed-Phase Arctic Cloud Experiment. The observed cloud occurred in a well-mixed boundary layer with a cloud top temperature of -15 C. The observed average liquid water path of around 160 g m{sup -2} was about two-thirds of the adiabatic value and much greater than the average mass of ice crystal precipitation which when integrated from the surface to cloud top was around 15 g m{sup -2}. The simulations were performed by seventeen single-column models (SCMs) and nine cloud-resolving models (CRMs). While the simulated ice water path is generally consistent with the observed values, the median SCM and CRM liquid water path is a factor of three smaller than observed. Results from a sensitivity study in which models removed ice microphysics suggest that in many models the interaction between liquid and ice-phase microphysics is responsible for the large model underestimate of liquid water path. Despite this general underestimate, the simulated liquid and ice water paths of several models are consistent with the observed values. Furthermore, there is evidence that models with more sophisticated microphysics simulate liquid and ice water paths that are in better agreement with the observed values, although considerable scatter is also present. Although no single factor guarantees a good simulation, these results emphasize the need for improvement in the model representation of mixed-phase microphysics.

  14. 30 CFR 250.217 - What solid and liquid wastes and discharges information and cooling water intake information must...

    Science.gov (United States)

    2010-07-01

    ... What solid and liquid wastes and discharges information and cooling water intake information must accompany the EP? The following solid and liquid wastes and discharges information and cooling water intake... 30 Mineral Resources 2 2010-07-01 2010-07-01 false What solid and liquid wastes and discharges...

  15. Water Conservation Education with a Rainfall Simulator.

    Science.gov (United States)

    Kok, Hans; Kessen, Shelly

    1997-01-01

    Describes a program in which a rainfall simulator was used to promote water conservation by showing water infiltration, water runoff, and soil erosion. The demonstrations provided a good background for the discussion of issues such as water conservation, crop rotation, and conservation tillage practices. The program raised awareness of…

  16. Compact Raman Lidar Measurement of Liquid and Vapor Phase Water Under the Influence of Ionizing Radiation

    Directory of Open Access Journals (Sweden)

    Shiina Tatsuo

    2016-01-01

    Full Text Available A compact Raman lidar has been developed for studying phase changes of water in the atmosphere under the influence of ionization radiation. The Raman lidar is operated at the wavelength of 349 nm and backscattered Raman signals of liquid and vapor phase water are detected at 396 and 400 nm, respectively. Alpha particles emitted from 241Am of 9 MBq ionize air molecules in a scattering chamber, and the resulting ions lead to the formation of liquid water droplets. From the analysis of Raman signal intensities, it has been found that the increase in the liquid water Raman channel is approximately 3 times as much as the decrease in the vapor phase water Raman channel, which is consistent with the theoretical prediction based on the Raman cross-sections. In addition, the radius of the water droplet is estimated to be 0.2 μm.

  17. Numerical simulation of water quality in Yangtze Estuary

    Directory of Open Access Journals (Sweden)

    Xi Li

    2009-12-01

    Full Text Available In order to monitor water quality in the Yangtze Estuary, water samples were collected and field observation of current and velocity stratification was carried out using a shipboard acoustic Doppler current profiler (ADCP. Results of two representative variables, the temporal and spatial variation of new point source sewage discharge as manifested by chemical oxygen demand (COD and the initial water quality distribution as manifested by dissolved oxygen (DO, were obtained by application of the Environmental Fluid Dynamics Code (EFDC with solutions for hydrodynamics during tides. The numerical results were compared with field data, and the field data provided verification of numerical application: this numerical model is an effective tool for water quality simulation. For point source discharge, COD concentration was simulated with an initial value in the river of zero. The simulated increments and distribution of COD in the water show acceptable agreement with field data. The concentration of DO is much higher in the North Branch than in the South Branch due to consumption of oxygen in the South Branch resulting from discharge of sewage from Shanghai. The DO concentration is greater in the surface layer than in the bottom layer. The DO concentration is low in areas with a depth of less than 20 m, and high in areas between the 20-m and 30-m isobaths. It is concluded that the numerical model is valuable in simulation of water quality in the case of specific point source pollutant discharge. The EFDC model is also of satisfactory accuracy in water quality simulation of the Yangtze Estuary.

  18. Low pull-in voltage electrostatic MEMS switch using liquid dielectric

    KAUST Repository

    Zidan, Mohammed A.

    2014-08-01

    In this paper, we present an electrostatic MEMS switch with liquids as dielectric to reduce the actuation voltage. The concept is verified by simulating a lateral dual gate switch, where the required pull-in voltage is reduced by more than 8 times after using water as a dielectric, to become as low as 5.36V. The proposed switch is simulated using COMSOL multiphysics using various liquid volumes to study their effect on the switching performance. Finally, we propose the usage of the lateral switch as a single switch XOR logic gate.

  19. Vapor-Liquid Equilibrium of Methane with Water and Methanol. Measurements and Modeling

    DEFF Research Database (Denmark)

    Frost, Michael Grynnerup; Karakatsani, Eirini; von Solms, Nicolas

    2014-01-01

    that rely on phase equilibrium data for optimization. The objective of this work is to provide experimental data for hydrocarbon systems with polar chemicals such as alcohols, glycols, and water. New vapor-liquid equilibrium data are reported for methane + water, methane + methanol, and methane + methanol...

  20. (Liquid + liquid) phase equilibrium and critical behavior of binary solution {heavy water + 2,6-dimethylpyridine}

    International Nuclear Information System (INIS)

    Xu, Chen; Chai, Shouning; Yin, Tianxiang; Chen, Zhiyun; Shen, Weiguo

    2015-01-01

    Highlights: • Coexistence curves, heat capacities and turbidities were measured. • Deuterium effect on coexistence curves was discussed. • Universal critical amplitude ratios were tested. • Asymmetry of coexistence curves was analyzed by the complete scaling theory. - Abstract: The (liquid + liquid) coexistence curves, the isobaric heat capacities per unit volume and the turbidities for the binary solution of {heavy water + 2,6-dimethylpyridine} have been precisely measured. The values of the critical exponents were obtained, which confirmed the 3D-Ising universality. It was found that the critical temperature dropped by 5.9 K and the critical amplitude of the coexistence curve significantly increased as compared to the binary solution of {water + 2,6-dimethylpyridine}. The complete scaling theory was applied to well describe the asymmetric behavior of the diameter of the coexistence curve as the heat capacity contribution was considered. Moreover, the values of the critical amplitudes of the correlation length and the osmotic compressibility were deduced, which together with the critical amplitudes of the coexistence curve and the heat capacity to test universal amplitude ratios

  1. Unsteady numerical simulation for gas–liquid two-phase flow in self-priming process of centrifugal pump

    International Nuclear Information System (INIS)

    Huang, Si; Su, Xianghui; Guo, Jing; Yue, Le

    2014-01-01

    Highlights: • The transient gas–liquid two-phase flow fields in the self-priming centrifugal pump are simulated. • The self-priming time and performance are estimated. • The air void fraction and two phase distribution are obtained.· The hole on the volute plays a significant role for gas exhausting. • The frequency of the impulsive pressure basically conforms to that of the air exhausted out of the pump. - Abstract: Self-priming pumps start up without pre-irrigation, and then work as common pumps when air in the pump is exhausted. The transient gas–liquid flow at the start-up stage inside a self-priming pump is an interesting process which greatly influences performance of the pump. In this paper, a conventional vertical self-priming centrifugal pump was selected as the object. Using unsteady numerical simulation, the authors investigated the transient gas–liquid two-phase flow in the self-priming centrifugal pump during the self-priming process. The main innovation in the simulation was that a section of the suction pipe filled with air was set as the initial condition, which conformed to the actual self-priming conditions. The gas–liquid two-phase distribution, the pressure and velocity in relation to time were computed and analyzed. Flow rates of both phases with time at the pump inlet and outlet were obtained based on the simulation, which could be used to estimate the self-priming time and other performance parameters. Finally, the numerical method and results for gas–liquid two-phase flow in the self-priming pump was partly validated by the pump performance test

  2. Liquid Nitrogen (Oxygen Simulent) Thermodynamic Venting System Test Data Analysis

    Science.gov (United States)

    Hedayat, A.; Nelson, S. L.; Hastings, L. J.; Flachbart, R. H.; Tucker, S. P.

    2005-01-01

    In designing systems for the long-term storage of cryogens in low gravity space environments, one must consider the effects of thermal stratification on excessive tank pressure that will occur due to environmental heat leakage. During low gravity operations, a Thermodynamic Venting System (TVS) concept is expected to maintain tank pressure without propellant resettling. The TVS consists of a recirculation pump, Joule-Thomson (J-T) expansion valve, and a parallel flow concentric tube heat exchanger combined with a longitudinal spray bar. Using a small amount of liquid extracted by the pump and passing it though the J-T valve, then through the heat exchanger, the bulk liquid and ullage are cooled, resulting in lower tank pressure. A series of TVS tests were conducted at the Marshall Space Flight Center using liquid nitrogen as a liquid oxygen simulant. The tests were performed at fill levels of 90%, 50%, and 25% with gaseous nitrogen and helium pressurants, and with a tank pressure control band of 7 kPa. A transient one-dimensional model of the TVS is used to analyze the data. The code is comprised of four models for the heat exchanger, the spray manifold and injector tubes, the recirculation pump, and the tank. The TVS model predicted ullage pressure and temperature and bulk liquid saturation pressure and temperature are compared with data. Details of predictions and comparisons with test data regarding pressure rise and collapse rates will be presented in the final paper.

  3. Lithium-lead/water interaction. Large break experiments

    International Nuclear Information System (INIS)

    Savatteri, C.; Gemelli, A.

    1991-01-01

    One current concept in fusion blanket module design is to utilize water as coolant and liquid lithium-lead as breeding/neutron-multiplier material. Considering the possibility of certain off-normal events, it is possible that water leakage into the liquid metal may occur due to a tube rupture. The lithium-lead/water contact can lead to a thermal and chemical reaction which should provoke an intolerable pressure increase in the blanket module. For realistic simulation of such in-blanket events, the Blanket Safety Test (BLAST) facility has been built. It simulates the transient event by injecting subcooled water under high pressure into a stagnant pool of about 500 kg liquid Pb-17Li. Eight fully instrumented large break tests were carried out under different conditions. The aim of the experiments is to study the chemical and thermal process and particularly: The pressurization history of the reaction vessel, the formation and deposition of the reaction products, the identification and propagation of the reaction zones and the temperature transient in the liquid metal. In this paper the results of all tests performed are presented and discussed. (orig.)

  4. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    International Nuclear Information System (INIS)

    Klevets, Ivan; Bryk, Taras

    2014-01-01

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

  5. 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.

  6. Joint ESRF-Cecam workshop polymorphous in liquid and amorphous matter

    International Nuclear Information System (INIS)

    Price, D.L.; Hennet, L.; Krishnan, S.; Sinn, H.; Alp, E.E.; Saboungi, M.L.; Holland-Moritz, D.; Mossa, S.; Tarjus, G.; Trapananti, A.; Di Cicco, A.; Filipponi, A.; Tanaka, H.; Soper, A.K.; Strassle, Th.; Klotz, S.; Hamel, G.; Nelmes, R.J.; Loveday, J.S.; Rousse, G.; Canny, B.; Chervin, J.C.; Saitta, M.; Marek Koza, M.; Schober, H.; Geiger, A.; Brovchenko, I.; Oleinikova, A.; Strassle, T.; Reichert, H.; Jakse, N.; Lebacq, O.; Pasturel, A.; Salmon, P.S.; Martin, R.A.; Massobrio, C.; Poon, W.C.K.; Pham, K.N.; Voigtmann, Th.; Egelhaaf, S.U.; Pusey, P.N.; Petukhov, A.V.; Dolbnya, I.P.; Vroege, G.J.; Lekkerkerker, H.N.W.; Konig, H.; Keen, D.A.; Benedetti, L.R.; Sihachakr, D.; Dewaele, A.; Weck, G.; Crichton, W.; Mezouar, M.; Loubeyre, P.; Shimojo, F.; Ferlat, G.; San Miguel, A.; Xu, H.; Martinez-Garcia, D.; Zuniga, J.; Munoz-Sanjose, V.; Felipponi, A.; Panfilis, S. de; Di Cicco, A.; Guthrie, M.; Tulk, C.A.; Bemore, C.J.; Xu, J.; Yarger, J.L.; Mao, H.K.; Hemley, R.J.

    2004-01-01

    This workshop is dedicated to new trends in the simulation and experimental studies of liquid and amorphous matter. Particular emphasis is given to polymorphism in equilibrium and under-cooled metastable liquids, glasses and to amorphous network-forming systems. 5 mains sessions over the 3 days have been organized: 1) under-cooled liquid metals, 2) liquid, glassy and amorphous semiconductors, 3) water and related systems, 4) colloids, macro-molecules and biological cells, and 5) state-of-the-art in experimental and theoretical investigations. This document gathers the abstracts of the presentations

  7. Joint ESRF-Cecam workshop polymorphous in liquid and amorphous matter

    Energy Technology Data Exchange (ETDEWEB)

    Price, D.L.; Hennet, L.; Krishnan, S.; Sinn, H.; Alp, E.E.; Saboungi, M.L.; Holland-Moritz, D.; Mossa, S.; Tarjus, G.; Trapananti, A.; Di Cicco, A.; Filipponi, A.; Tanaka, H.; Soper, A.K.; Strassle, Th.; Klotz, S.; Hamel, G.; Nelmes, R.J.; Loveday, J.S.; Rousse, G.; Canny, B.; Chervin, J.C.; Saitta, M.; Marek Koza, M.; Schober, H.; Geiger, A.; Brovchenko, I.; Oleinikova, A.; Strassle, T.; Reichert, H.; Jakse, N.; Lebacq, O.; Pasturel, A.; Salmon, P.S.; Martin, R.A.; Massobrio, C.; Poon, W.C.K.; Pham, K.N.; Voigtmann, Th.; Egelhaaf, S.U.; Pusey, P.N.; Petukhov, A.V.; Dolbnya, I.P.; Vroege, G.J.; Lekkerkerker, H.N.W.; Konig, H.; Keen, D.A.; Benedetti, L.R.; Sihachakr, D.; Dewaele, A.; Weck, G.; Crichton, W.; Mezouar, M.; Loubeyre, P.; Shimojo, F.; Ferlat, G.; San Miguel, A.; Xu, H.; Martinez-Garcia, D.; Zuniga, J.; Munoz-Sanjose, V.; Felipponi, A.; Panfilis, S. de; Di Cicco, A.; Guthrie, M.; Tulk, C.A.; Bemore, C.J.; Xu, J.; Yarger, J.L.; Mao, H.K.; Hemley, R.J

    2004-07-01

    This workshop is dedicated to new trends in the simulation and experimental studies of liquid and amorphous matter. Particular emphasis is given to polymorphism in equilibrium and under-cooled metastable liquids, glasses and to amorphous network-forming systems. 5 mains sessions over the 3 days have been organized: 1) under-cooled liquid metals, 2) liquid, glassy and amorphous semiconductors, 3) water and related systems, 4) colloids, macro-molecules and biological cells, and 5) state-of-the-art in experimental and theoretical investigations. This document gathers the abstracts of the presentations.

  8. Condensation coefficient of water in a weak condensation state

    International Nuclear Information System (INIS)

    Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

    2008-01-01

    The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

  9. Condensation coefficient of water in a weak condensation state

    Science.gov (United States)

    Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

    2008-07-01

    The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

  10. Mass imbalances in EPANET water-quality simulations

    Energy Technology Data Exchange (ETDEWEB)

    Davis, Michael J.; Janke, Robert; Taxon, Thomas N.

    2018-04-06

    EPANET is widely employed to simulate water quality in water distribution systems. However, the time-driven simulation approach used to determine concentrations of water-quality constituents provides accurate results, in general, only for small water-quality time steps; use of an adequately short time step may not be feasible. Overly long time steps can yield errors in concentrations and result in situations in which constituent mass is not conserved. Mass may not be conserved even when EPANET gives no errors or warnings. This paper explains how such imbalances can occur and provides examples of such cases; it also presents a preliminary event-driven approach that conserves mass with a water-quality time step that is as long as the hydraulic time step. Results obtained using the current approach converge, or tend to converge, to those obtained using the new approach as the water-quality time step decreases. Improving the water-quality routing algorithm used in EPANET could eliminate mass imbalances and related errors in estimated concentrations.

  11. Search for the first-order liquid-to-liquid phase transition in low-temperature confined water by neutron scattering

    Science.gov (United States)

    Chen, Sow-Hsin; Wang, Zhe; Kolesnikov, Alexander I.; Zhang, Yang; Liu, Kao-Hsiang

    2013-02-01

    It has been conjectured that a 1st order liquid-to-liquid (L-L) phase transition (LLPT) between high density liquid (HDL) and low density liquid (LDL) in supercooled water may exist, as a thermodynamic extension to the liquid phase of the 1st order transition established between the two bulk solid phases of amorphous ice, the high density amorphous ice (HDA) and the low density amorphous ice (LDA). In this paper, we first recall our previous attempts to establish the existence of the 1st order L-L phase transition through the use of two neutron scattering techniques: a constant Q elastic diffraction study of isobaric temperature scan of the D2O density, namely, the equation of state (EOS) measurements. A pronounced density hysteresis phenomenon in the temperature scan of the density above P = 1500 bar is observed which gives a plausible evidence of crossing the 1st order L-L phase transition line above this pressure; an incoherent quasi-elastic scattering measurements of temperature-dependence of the α-relaxation time of H2O at a series of pressures, namely, the study of the Fragile-to-Strong dynamic crossover (FSC) phenomenon as a function of pressure which we interpreted as the results of crossing the Widom line in the one-phase region. In this new experiment, we used incoherent inelastic neutron scattering (INS) to measure the density of states (DOS) of H atoms in H2O molecules in confined water as function of temperature and pressure, through which we may be able to follow the emergence of the LDL and HDL phases at supercooled temperature and high pressures. We here report for the first time the differences of librational and translational DOSs between the hypothetical HDL and LDL phases, which are similar to the corresponding differences between the well-established HDA and LDA ices. This is plausible evidence that the HDL and LDL phases are the thermodynamic extensions of the corresponding amorphous solid water HDA and LDA ices.

  12. Structure and lifetimes in ionic liquids and their mixtures.

    Science.gov (United States)

    Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

    2018-01-01

    With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report radial distribution functions, their number integrals, and various time-correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion-ion coordination numbers whereas the water-ion and water-water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

  13. Numerical simulation of turbulent liquid metal flows in plane channels and annuli

    International Nuclear Information System (INIS)

    Groetzbach, G.

    1980-06-01

    The method of direct numerical simulation is used to study heat transfer and statistical data for fully developed turbulent liquid metal flows in plane channels and annuli. Subgrid scale models using one transport equation account for the high wave-number turbulence not resolved by the finite difference grid. A special subgrid-scale heat flux model is deduced together with an approximative theory to calculate all model coefficients. This model can be applied on the total Peclet number range of technical liquid metal flows. Especially it can be used for very small Peclet numbers, where the results are independent on model parameters. A verification of the numerical results for liquid sodium and mercury flows is undertaken by the Nusselt number in plane channels and radial temperature and eddy conductivity profiles for annuli. The numerically determined Nusselt numbers for annuli indicate that many empirical correlations overestimate the influence of the ratio of radii. The numerical results for the eddy conductivity profiles may be used to remove these problems. The statistical properties of the simulated temperature fluctuations are within the wide scatter-band of experimental data. The numerical results give reasonable heat flux correlation coefficients which depend only weakly on the problem marking parameters. (orig.) [de

  14. Shear flow simulations of biaxial nematic liquid crystals

    Science.gov (United States)

    Sarman, Sten

    1997-08-01

    We have calculated the viscosities of a biaxial nematic liquid crystal phase of a variant of the Gay-Berne fluid [J. G. Gay and B. J. Berne, J. Chem. Phys. 74, 3316 (1981)] by performing molecular dynamics simulations. The equations of motion have been augmented by a director constraint torque that fixes the orientation of the directors. This makes it possible to fix them at different angles relative to the stream lines in shear flow simulations. In equilibrium simulations the constraints generate a new ensemble. One finds that the Green-Kubo relations for the viscosities become linear combinations of time correlation function integrals in this ensemble whereas they are complicated rational functions in the conventional canonical ensemble. We have evaluated these Green-Kubo relations for all the shear viscosities and all the twist viscosities. We have also calculated the alignment angles, which are functions of the viscosity coefficients. We find that there are three real alignment angles but a linear stability analysis shows that only one of them corresponds to a stable director orientation. The Green-Kubo results have been cross checked by nonequilibrium shear flow simulations. The results from the different methods agree very well. Finally, we have evaluated the Miesowicz viscosities [D. Baalss, Z. Naturforsch. Teil A 45, 7 (1990)]. They vary by more than 2 orders of magnitude. The viscosity is consequently highly orientation dependent.

  15. Simulations of the flipping images and microparameters of molecular orientations in liquids according to the molecule string model

    International Nuclear Information System (INIS)

    Wang Li-Na; Zhao Xing-Yu; Zhang Li-Li; Huang Yi-Neng

    2012-01-01

    The relaxation dynamics of liquids is one of the fundamental problems in liquid physics, and it is also one of the key issues to understand the glass transition mechanism. It will undoubtedly provide enlightenment on understanding and calculating the relaxation dynamics if the molecular orientation flipping images and relevant microparameters of liquids are studied. In this paper, we first give five microparameters to describe the individual molecular string (MS) relaxation based on the dynamical Hamiltonian of the MS model, and then simulate the images of individual MS ensemble, and at the same time calculate the parameters of the equilibrium state. The results show that the main molecular orientation flipping image in liquids (including supercooled liquid) is similar to the random walk. In addition, two pairs of the parameters are equal, and one can be ignored compared with the other. This conclusion will effectively reduce the difficulties in calculating the individual MS relaxation based on the single-molecule orientation flipping rate of the general Glauber type, and the computer simulation time of interaction MS relaxation. Moreover, the conclusion is of reference significance for solving and simulating the multi-state MS model. (condensed matter: structural, mechanical, and thermal properties)

  16. Experimental simulation of the water cooling of corium spread over the floor of a BWR containment

    Energy Technology Data Exchange (ETDEWEB)

    Morage, F.; Lahey, R.T. Jr.; Podowski, M.Z. [Rensselaer Polytechnic Institute, Troy, NY (United States)

    1995-09-01

    This paper is concerned with an experimental investigation of the cooling effect of water collected on the surface of corium released onto the floor of a BWR drywell. In the present experiments, the actual reactor materials were replaced by simulant materials. Specifically, the results are shown for Freon-11 film boiling over liquid Wood`s metal spread above a solid porous surface through which argon gas was injected. An analysis of the obtained experimental data revealed that the actual film boiling heat transfer between a molten pool of corium and the water above the pool should be more efficient than predicted by using standard correlations for boiling over solid surfaces. This effect will be further augmented by the gas released due to the ablation of concrete floor beneath the corium and percolating towards its upper surface and into through the water layer above.

  17. Multi-dimensional modeling of gas-liquid two-phase flows. Application to the simulation of ascending bubble flows in vertical ducts; Modelisation multidimensionnelle des ecoulements diphasiques gaz-liquide. Application a la simulation des ecoulements a bulles ascendants en conduite verticale

    Energy Technology Data Exchange (ETDEWEB)

    Morel, Ch

    1997-10-31

    The aim of this thesis is the 3-D modeling and numerical simulation of liquid/gas (water/vapor or water/air) two-phase flows in cooling circuits of nuclear power plants during normal and accidental situations. The development of a multidimensional dual-fluid model encounters two problems: the statistical effects of turbulence and the interface mass, momentum and energy transfers. The models developed in this study were introduced in the 3-D module of the CATHARE code developed by the CEA and the results were compared to experimental results available in the literature. The first chapter describes the equations of the local dual-fluid model for the 3-D description of two-phase flows. Closing relations adapted to dispersed flows with isothermal bubbles and without phase transformation are proposed and focus on the momentum transfer at the interfaces. The theoretical study of turbulence in the liquid phase of a bubble flow is modelled in chapter 2. Chapter 3 deals with the voluminal interface area used in the interface mass, momentum and energy transfers, and chapters 4 and 5 concern the application of the developed models to concrete situations. Chapter 4 describes in details the 3-D module of the CATHARE code while chapter 5 gives a comparison of numerical results obtained using the CATHARE code with other experimental results obtained at EdF. (J.S.) 109 refs.

  18. Development of a numerical simulator to control the liquid level of a subsea separator system; Dsenvolvimento de simulador numerico para controle de nivel de um sistema de separacao submarina

    Energy Technology Data Exchange (ETDEWEB)

    Shiguemoto, Denis; Rodrigues, Vinicius Mastelaro [DPR Engenharia, Campinas, SP (Brazil); Tsukada, Raphael; Mendes, Jose Ricardo Palaquim [Universidade Estadual de Campinas (UNICAMP), SP (Brazil); Serapiao, Adriane Beatriz de Souza [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Sao Paulo, SP (Brazil); Estevam, Valdir [Petroleo Brasileiro S.A. (PETROBRAS), Rio de Janeiro, RJ (Brazil)

    2012-07-01

    The challenges posed by recent discoveries of oil accumulations at bigger distances from the cost and ultra deep water depths (above 2500 meters) have stimulated the development of technologies and equipment to overcome these challenges. A major technological issue is the need for larger vessels capable of withstanding the weight of installed equipment and pipe production, which significantly increase the manufacturing cost which is already of the order of billions of dollars. The oil industry has focused efforts on developing solutions aimed to reduce weight installed on production platforms. In this context the Subsea Separation Systems was developed in order to carry out the primary processing under the water, thereby reducing the processing plant installed in the oil production platforms. It is a biphasic (liquid and gas) separator that sends the phases to the platform by means of independent pipes. This paper presents a numerical simulator developed to understand the behavior of the liquid level inside the Subsea Separations Systems for its operating conditions. A control system for liquid level was tested and evaluated considering the behavior of fluids within the Subsea Separation System and the pipes that carry them to the production unit. The numerical simulator developed allows a quick and practical understanding of the behavior of the liquid level inside the equipment and also the behavior of pressure and flow within the production pipe which produce benefits for the development design. (author)

  19. Simulation of heat and mass transfer in boiling water with the Melodif code

    International Nuclear Information System (INIS)

    Freydier, P.; Chen, O.; Olive, J.; Simonin, O.

    1991-04-01

    The Melodif code is developed at Electricite de France, Research and Development Division. It is an eulerian two dimensional code for the simulation of turbulent two phase flows (a three dimensional code derived from Melodif, ASTRID, is currently being prepared). Melodif is based on the two fluid model, solving the equations of conservation for mass, momentum and energy, for both phases. In such a two fluid model, the description of interfacial transfers between phases is a crucial issue. The model used applies to a dominant continuous phase, and a dispersed phase. A good description of interfacial momentum transfer exists in the standard MELODIF code: the drag force, the apparent mass force... are taken into account. An important factor for interfacial transfers is the interfacial area per volume unit. With the assumption of spherical gas bubbles, an equation has been written for this variable. In the present wok, a model has been tested for interfacial heat and mass transfer in the case of boiling water: it is assumed that mass transfer is controlled by heat transfer through the latent massic energy taken in the phase that vaporizes (or condenses). This heat and mass transfer model has been tested in various configurations: - a cylinder with water flowing inside, is being heated. Boiling takes place near the wall, while bubbles migrating to the core of the flow recondense. This roughly simulates a sub-cooled boiling phenomenon. - a box containing liquid water is depressurized. Boiling takes place in the whole volume of the fluid. The Melodif code can simulate this configuration due to the implicitation of the relation between interphase mass transfer and the pressure variable

  20. Formulation and make-up of simulated cement modified water

    International Nuclear Information System (INIS)

    Gdowski, G.

    1997-01-01

    This procedure describes the formulation and make-up of Simulated Cement-Modified Waters (SCMW), which are aqueous solutions to be used for Activity E-20-50 Long-Term Corrosion Studies. These solutions simulate the changes to representative Yucca Mountain water chemistry because of prolonged contact with aged cement. The representative water was chosen as J-13 well water [Harrar, 1990]. J-13 well water is obtained from ground water that is in contact with the Topopah Spring tuff, which is the repository horizon rock