AN EQUATION OF STATE FOR THE SELF-DIFFUSION COEFFICIENT IN LENNARD-JONES FLUID DERIVED BY MOLECULAR-DYNAMICS SIMULATIONS

被引：10

作者：

KATAOKA, Y ^{[1
]}

FUJITA, M ^{[1
]}

机构：

[1] HOSEI UNIV, GRAD SCH ENGN, KOGANEI, TOKYO 184, JAPAN

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 1995年 / 68卷 / 01期

关键词：

D O I：

10.1246/bcsj.68.152

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The self-diffusion coefficient in Lennard-Jones fluid was studied by molecular dynamics simulation. Simulations were done at 414 states in the temperature-volume plane. An equation of state for the selfdiffusion coefficient was derived by the least-square fitting. The calculated equation of state was in agreement with the experimental results on CO2. Its pressure dependence was also consistent with that in liquid hexane. The liquid structure was analyzed by the excess coordination number, the distributions of the cluster size and the hole volume. The volume dependence of the self-diffusion coefficient in the two-phase region was discussed in terms of the coordination number in the first shell.

引用

页码：152 / 159

页数：8

共 14 条

[1] GENERALIZED EQUATION OF STATE FOR LENNARD-JONES FLUIDS .1. PURE FLUIDS AND SIMPLE MIXTURES [J].