Transport Coefficients Of Ar—Kr Mixtures by Molecular Dynamics Computer Simulation
作者:
D.M. Heyes,
S.R. Preston,
期刊:
Physics and Chemistry of Liquids
(Taylor Available online 1991)
卷期:
Volume 23,
issue 3
页码: 123-149
ISSN:0031-9104
年代: 1991
DOI:10.1080/00319109108027251
出版商: Taylor & Francis Group
关键词: Binary mixtures;argon-krypton;MD;transport coefficients;Green-Kubo formulae
数据来源: Taylor
摘要:
Equilibrium molecular dynamics computer simulations have been used to determine the transport coefficients of model Ar—Kr mixtures, which are represented by Lennard-Jones pair potentials with Lorentz—Berthelot rules for the cross-species interactions. The component self-diffusion and mutual-diffusion coefficients are calculated from time correlation functions and mean square displacements. Time correlation functions are used to evaluate the shear and bulk viscosity, thermal conductivity and the thermal diffusion coefficient (Soret/Dufour coefficient). In the case of the thermal transport coefficients, the partial enthalpy of the two species is required at each state point to define the heat flux rigorously. We obtain this and the partial volume (and species resolved chemical potential) using particle-exchange (and particle insertion) techniques implemented in separate [NPT] simulations at the same state point.
点击下载:
PDF (1100KB)
返 回