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  • 1
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics calculation of self-diffusion in a non-Newtonian fluid subject to a Couette strain field (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2149-2158 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been performed on a simple fluid in the non-Newtonian regime in order to study the nature of diffusion in the presence of shear stress. The nonequilibrium molecular dynamics (NEMD) sllod algorithm is used to generate a homogeneous boundary driven Couette flow. The elements of the tensor of diffusion coefficients have been evaluated by three different routes: through Einstein relations with the corresponding elements of the tensor of molecule displacements, through Green–Kubo expressions involving tensor of momentum autocorrelation functions and cross-correlation functions, and by utilizing an NEMD color field method. All three routes to the tensor of diffusion coefficients are shown to yield consistent results. A simple spherically symmetric Lennard-Jones fluid at its triple point was used in the simulation study. We find that in a Couette strain field of sufficiently large strain rate, diffusion in all directions is enhanced substantially. We propose and verify a new asymptotic relationship between the diagonal elements of the tensor of diffusion coefficients and the strain rate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459886
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  • 2
    Electronic Resource
    Electronic Resource
    A general solution of the molecular Ornstein–Zernike equation for spheres with anisotropic adhesion and electric multipoles (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 3741-3747 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the analytic solution of the molecular Ornstein–Zernike equation for a very general closure in which the direct correlation function is of the form suggested by the mean-spherical approximation for arbitrary multipolar interactions and the total correlation function contains terms that arise in the Percus–Yevick approximation for spheres with anisotropic surface adhesion. In addition to generalizing several earlier analyses of special cases of this closure, the solution presented here contains new simplifying insights that reduce the complexity of the resulting algebraic equations. A special case of the analysis is described to illustrate the method of solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457832
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  • 3
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics calculation of the shear viscosity of liquid water (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6391-6398 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The shear viscosity, pressure, and configurational (SPC) internal energy of liquid water at four densities along the 303.15 K isotherm are calculated using nonequilibrium molecular dynamics. The interaction between the water molecules is modeled by the SPC pair potential of Berendsen and co-workers. The simulation results are compared with experimental data at the same temperatures and densities. The shear viscosity is found to be approximately 50% lower than the experimental results but has a similar slope as a function of density. The results for the full SPC potential are compared to those of a model fluid whose pair potential is obtained by setting the electrostatic part of the SPC interaction to zero. The results for the shear viscosity are remarkably similar to those of SPC water, suggesting that the electrostatic interactions make a very small contribution to the viscosity for this fluid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455407
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  • 4
    Electronic Resource
    Electronic Resource
    Solution of the Ornstein–Zernike equation in the vicinity of the critical point of a simple fluid (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 4303-4311 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a comparison of the results obtained from numerical and analytical solutions of the mean spherical approximation for hard spheres with a Yukawa tail. The emphasis is on the location of the liquid–vapor critical point and the calculation of the associated critical exponents. This comparison allows us to draw some general conclusions concerning the accuracy of numerical solutions of the Ornstein–Zernike equation in the critical region. One important conclusion is that for any closure correctly describing the divergence of the isothermal compressibility along the critical isotherm, extremely accurate numerical work will be required to calculate the value of the exponent delta. We have also compared numerical solutions obtained inside the two phase region with those from the analytical continuation of the analytical solutions into this regime.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448820
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the rheological and dynamical properties of a model alkane fluid under confinement (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1273-1280 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the effect of wall–fluid interactions on the state conditions and the effective properties of a model dodecane fluid confined between parallel solid walls. A significant increase in the effective density of the confined fluid is observed with increasing strength of the wall–fluid interaction. The effect of the wall–fluid interaction on the rotational relaxation and diffusional relaxation of the fluid is seen in the significant slowing down of the relaxation with increasing wall–fluid interaction strength. The difference between the confined fluid and the three-dimensional bulk fluid is demonstrated by the strong anisotropy of the dynamical properties, the molecular rotation, and self-diffusion. The viscosity of the confined fluid shows a large difference between weak and strong wall–fluid interactions, and a significant difference from bulk fluid at low shear rate. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479312
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  • 6
    Electronic Resource
    Electronic Resource
    Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: A comparative study of Ewald sum and reaction field approaches (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1502-1504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report Monte Carlo calculations on a Stockmayer fluid ( μ*=1, T*=1, ρ*=0.8) using both Ewald sum (EW) and reaction field (RF) approaches. We investigate the dependence of dielectric constant on system size. This dependence is less marked for EW than for RF. However, for a given number of particles the RF run time is substantially shorter. Both methods therefore offer some computational advantage. Overall, RF is to be preferred because of greater ease of programming.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451189
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  • 7
    Electronic Resource
    Electronic Resource
    Dielectric constant of dipolar hard sphere mixtures (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6658-6667 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dielectric constant of dipolar hard sphere mixtures is calculated from the analytic solution of the mean spherical approximation (MSA) and using Monte Carlo simulation. The MSA is solved using the factorization technique pioneered by Wertheim and Baxter and extended to nonspherical interactions by Blum. The simulations are performed using the Ewald technique to take into account the long-ranged dipolar interactions. The simulation results are compared to those obtained from the MSA as well as a modified MSA and a continuum theory due to Looyenga.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451447
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  • 8
    Electronic Resource
    Electronic Resource
    Simulation of supercritical water and of supercritical aqueous solutions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5606-5621 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics (MD) calculations have been performed to determine equilibrium structure and properties of systems modeling supercritical (SC) water and SC aqueous solutions at two states near the critical point using the simple point charge (SPC) potential model of Berendsen et al. for water. Both thermodynamic and dielectric properties from the simulations for pure water are accurate in comparison with experimental results even though the SPC model parameters were fitted to properties of ambient water. Details of the near-critical clustering in SC water have been predicted which have not been measured to date. MD studies have also been undertaken of systems that model sodium and chloride ions and neutral argon in SC water at the same states. The first solvation shell in SC water is observed to be similar to that in ambient water, and long-range solvation structures in SC water are similar to those observed for simple SC solvents. An excess of water molecules is observed clustering around ionic solutes which behave attractively and a deficit is observed around neutral atomic solutes which behave repulsively. These results should be helpful in developing a qualitative understanding of important processes that occur in SC water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460497
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  • 9
    Electronic Resource
    Electronic Resource
    Vapor-Liquid Equilibria and Salt Apparent Molar Volumes of the Water + 2-Propanol + Tetrabutylammonium Bromide System (1994)
    s.l. : American Chemical Society
    Journal of chemical & engineering data 39 (1994), S. 506-509 
    Details
    ISSN: 1520-5134
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/je00015a024
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  • 10
    Electronic Resource
    Electronic Resource
    Solvation in high-temperature electrolyte solutions. I. Hydration shell behavior from molecular simulation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1064-1074 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The behavior of the first hydration shell of species in solution and its relevant thermophysical properties are studied by molecular dynamics of infinitely dilute NaCl aqueous solutions at high temperature. The ion-induced effects on the water local properties are assessed in terms of the corresponding radial profiles for the local density, the local pressure, the local electric field, the local dielectric constant, and two alternative types of coordination numbers, along the near-critical reduced isotherm Tr=1.05 and the supercritical reduced isochore ρr=1.5. Simulation results are discussed in the context of their usefulness in enhancing the understanding and the modeling of supercritical aqueous electrolytes. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478150
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