Computation of the transport coefficients of binary mixtures of argon-krypton, krypton-xenon, and argon-xenon by molecular dynamics

Author： Pas Michael Zwolinski Bruno

Publisher： Taylor & Francis Ltd

ISSN： 1362-3028

Source： Molecular Physics, Vol.73, Iss.3, 1991-06, pp. : 483-494

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Abstract

Molecular dynamics is used to compute the transport coefficients of binary mixtures of argon-krypton, argon-xenon and krypton-xenon in the liquid phase. The transport properties are the self diffusion coefficients, D 11 , D 22 ; mututal diffusion coefficient, D 12 ; shear viscosity, η; bulk viscosity, κ; and thermal conductivity, λ. The fluids are assumed to be monoatomic, composed of Lennard-Jones 12–6 particles. The mixture interactions between unlike atoms are treated by using the Lorentz-Berthelot mixing rules. In order to simulate all of the transport properties in a single simulation run the one fluid approximation is used. The state points for the binary mixtures are along an isotherm for different values of the concentration and density in reduced Lennard-Jones units ( T * and &rgr;*). The mixtures temperatures are; argon-krypton, T = 115·77 K, argon-xenon, T = 115·77 K and krypton-xenon, T = 161·36 K. The transport coefficients are determined by integrating the Kubo correlation functions. The transport correlation functions and the integrals are shown for x Ar = 0·492. Due to the absence of experimental results, the results are compared with those of other molecular dynamics studies.