MEMORY FUNCTION MODEL FOR THE VELOCITY AUTOCORRELATION FUNCTION AND THE SELF-DIFFUSION COEFFICIENT IN SIMPLE DENSE FLUIDS

被引:16
作者
LUCAS, K
MOSER, B
机构
[1] Fachbereich 7, Fachgebiet Thermodynamik, Gesamthochschule Duisburg, Duisburg 1
关键词
D O I
10.1080/00268977900101371
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A memory-function model is used to compute the velocity autocorrelation function and the self-diffusion coefficient of a dense Lennard-Jones fluid from the zero-time correlation functions of the molecular velocity and its first two time derivatives. It is shown that these zero-time correlation functions can be evaluated in terms of the radial distribution function and the pair potential only, i.e. without considering higher order correlation functions. Since molecular dynamics results are available for the radial distribution function as well as the velocity autocorrelation function and the self-diffusion coefficient, a rigorous test of the chosen memory function is possible. The agreement is reasonable, although generally not within the error bands of the molecular dynamics results. © 1979 Taylor & Francis Group, LLC.
引用
收藏
页码:1849 / 1857
页数:9
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