Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers

被引：183
|
作者：
Escobedo, FA
dePablo, JJ
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 10期
关键词：
D O I：
10.1063/1.472257
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 novel formalism is presented for simulation of polymers in expanded grand canonical and expanded Gibbs ensembles. Molecular creation and destruction attempts are replaced by transition attempts between states of a tagged chain of variable length. Results are presented for expanded grand canonical simulations of hard-core chain fluids in the bulk and in a slit pore and for expanded Gibbs ensemble simulations of vapor-liquid equilibria for square-well chains. (C) 1996 American Institute of Physics.
引用
收藏
页码：4391 / 4394
页数：4
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