FLUCTUATION SIMULATIONS AND THE CALCULATION OF MECHANICAL PARTIAL MOLAR PROPERTIES

被引：7

作者：

Debenedetti, Pablo C. ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA

来源：

MOLECULAR SIMULATION | 1989年 / 2卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

Partial molar properties; fluctuations; molecular dynamics; grand canonical ensemble;

D O I：

10.1080/08927028908032782

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 method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.

引用

页码：33 / 53

页数：21

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