Molecular Dynamics Simulation of Diffusion Coefficients of Ar-Kr System and Its Temperature Dependence

Abstract

Abstract: Molecular dynamics simulation has been used to determine the self-diffusion co-efficients D₁, D₂and mutual diffusion coefficient D₁₂ of Ar-Kr system at different tempera-tures both from the Green-Kubo integrals over the velocity correlation function and from theEinstein relations for the mean square displacement.Good agreements were obtained be-tween the diffusion coefficients from the two methods. The temperature dependence of allthe diffusion coefficients is D=D₀e^-E/RT

Key words: Ar-Kr solution system, Molecular dynamics simulation, Diffusion coefficients, Velocity correlation function, Mean square displacement

CLC Number:

O643.1

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YAN Liu-Ming, YAN Qi-Liang, LIU Hong-lai, RONG Zong-Ming, HU Ying. Molecular Dynamics Simulation of Diffusion Coefficients of Ar-Kr System and Its Temperature Dependence[J]. Chem. J. Chinese Universities, 1997, 18(12): 2026.

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Molecular Dynamics Simulation of Diffusion Coefficients of Ar-Kr System and Its Temperature Dependence

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