A CLOSED-FORM EQUATION OF STATE FOR LENNARD-JONES MOLECULES BASED ON PERTURBATION-THEORY

被引：17

作者：

BOKIS, CP ^{[1
]}

DONOHUE, MD ^{[1
]}

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM ENGN,BALTIMORE,MD 21218

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 33期

关键词：

D O I：

10.1021/j100033a044

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 comparison of virial theory and perturbation theory for spherical molecules is presented. A new equation of state is derived. This new model has the exact second virial coefficient behavior, converges to the correct mean-field behavior at high densities, acid successfully interpolates between these two limits. This new equation of state is applied to molecules that interact via the Lennard-Jones potential. Comparison is made with computer simulation results for the configurational energy, the compressibility factor, and the second virial coefficient of Lennard-Jones molecules.

引用

页码：12655 / 12660

页数：6

共 25 条

[1] STUDIES IN MOLECULAR DYNAMICS .10. CORRECTIONS TO AUGMENTED VAN-DER-WAALS THEORY FOR SQUARE-WELL FLUID [J].