Structure and dynamics of infinitely dilute solutions

被引：22

作者：

Egorov, SA ^{[1
]}

Stephens, MD ^{[1
]}

Yethiraj, A ^{[1
]}

Skinner, JL ^{[1
]}

机构：

[1] UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA

来源：

MOLECULAR PHYSICS | 1996年 / 88卷 / 02期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979650026479

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：

The problem of a Lennard-Jones solute at infinite dilution in a Lennard-Jones fluid is considered, and it is shown that the hybrid mean spherical approximation integral equation approach leads to excellent results for the solute-solvent radial distribution function. A phenomenological ansatz, originally developed for the velocity correlation function and diffusion constant for a neat fluid, is generalized to describe an infinitely dilute solution. The resulting theory for the solute's velocity correlation function and diffusion constant is shown to be reasonably accurate when compared with molecular dynamics simulation.

引用

页码：477 / 487

页数：11

共 20 条

[1] DETERMINATION OF THE CRITICAL CONSOLUTION POINT OF A LENNARD-JONES MIXTURE THROUGH A THERMODYNAMICALLY SELF-CONSISTENT STRUCTURAL THEORY [J].