MOLECULAR-DYNAMICS WITH A VARIABLE NUMBER OF MOLECULES

被引：101

作者：

CAGIN, T ^{[1
]}

PETTITT, BM ^{[1
]}

机构：

[1] UNIV HOUSTON, DEPT CHEM, HOUSTON, TX USA

来源：

MOLECULAR PHYSICS | 1991年 / 72卷 / 01期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1080/00268979100100111

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 computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variable allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

引用

页码：169 / 175

页数：7

共 17 条

[1] GRAND CANONICAL ENSEMBLE MONTE-CARLO FOR A LENNARD-JONES FLUID [J].