Dynamical behavior and transport coefficients of the pseudo hard-sphere fluid

被引:7
作者
Nicasio-Collazo, Luz Adriana [1 ]
Ramirez-Medina, Carlos Alberto [2 ]
Torres-Carbajal, Alexis [3 ]
机构
[1] Tecnol Nacl Mexico, Inst Tecnol Leon, Leon 37290, Guanajuato, Mexico
[2] Forschungszentrum Julich, Inst Biol Informat Proc, D-52425 Julich, Germany
[3] Univ Nacl Autonoma Mexico, Inst Fis, Apdo Postal 20-364, Ciudad De Mexico, Mexico
关键词
TIME-CORRELATION FUNCTIONS; MARKOV RANDOM-PROCESSES; EQUATION-OF-STATE; MOLECULAR-DYNAMICS; STATISTICAL-MECHANICS; SELF-DIFFUSION; IRREVERSIBLE-PROCESSES; PERTURBATION-THEORY; REPULSIVE FORCES; SHEAR VISCOSITY;
D O I
10.1063/5.0158162
中图分类号
O3 [力学];
学科分类号
08 ; 0801 ;
摘要
In this work, we employ a recent approach to characterize the hard-sphere (HS) fluid by means of a continuous interaction potential, commonly referred to as pseudo hard-sphere potential, in order to determine HS transport coefficients as a function of the volume fraction for the three-dimensional mono disperse fluid. Using equilibrium molecular dynamics simulations, we determine time-dependent velocity, shear stress, and energy flux autocorrelation functions in order to use them within the Green-Kubo framework to compute the self-diffusion, shear viscosity, and thermal conductivity coefficients, respectively. Results are discussed as a function of the volume fraction and were compared to theoretical and simulations results previously reported by other authors. The main purpose of this work is twofold: first, testing the continuous approach of the HS fluid for the computation of dynamic properties and second, performing a systematic determination of aforementioned transport coefficients to analyze them as a function of fluid volume fraction. Furthermore, our results are used to provide a practical correction to the Chapman-Enskog equations for the HS self-diffusion, shear viscosity, and thermal conductivity predictions in a wide range of volume fractions. (C) 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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页数:11
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共 78 条
  • [31] Dynamic equivalence between soft- and hard-core Brownian fluids -: art. no. 011405
    Guevara-Rodríguez, FD
    Medina-Noyola, M
    [J]. PHYSICAL REVIEW E, 2003, 68 (01): : 8
  • [32] ANALYSIS OF TRANSPORT COEFFICIENTS FOR SIMPLE DENSE FLUIDS - APPLICATION OF MODIFIED ENSKOG THEORY
    HANLEY, HJM
    MCCARTY, RD
    COHEN, EGD
    [J]. PHYSICA, 1972, 60 (02): : 322 - +
  • [33] Hansen J., 2006, Theory of Simple Liquids
  • [34] TRANSPORT COEFFICIENTS FROM DISSIPATION IN A CANONICAL ENSEMBLE
    HELFAND, E
    [J]. PHYSICAL REVIEW, 1960, 119 (01): : 1 - 9
  • [35] Crossover between short- and long-time behavior of stress fluctuations and viscoelasticity of liquids -: art. no. 042201
    Hess, S
    Kröger, M
    Evans, D
    [J]. PHYSICAL REVIEW E, 2003, 67 (04): : 4
  • [36] SOFT-SPHERE EQUATION OF STATE
    HOOVER, WG
    ROSS, M
    JOHNSON, KW
    HENDERSO.D
    BARKER, JA
    BROWN, BC
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) : 4931 - &
  • [37] Free energy of ionic hydration
    Hummer, G
    Pratt, LR
    Garcia, AE
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (04) : 1206 - 1215
  • [38] NONEQUILIBRIUM MOLECULAR-DYNAMICS CALCULATION OF HEAT-CONDUCTION IN LIQUID AND THROUGH LIQUID-GAS INTERFACE
    IKESHOJI, T
    HAFSKJOLD, B
    [J]. MOLECULAR PHYSICS, 1994, 81 (02) : 251 - 261
  • [39] Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules
    Jover, J.
    Haslam, A. J.
    Galindo, A.
    Jackson, G.
    Mueller, E. A.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (14)
  • [40] On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics
    Kinaci, A.
    Haskins, J. B.
    Cagin, T.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (01)