Simulation of phase transitions in fluids

被引:86
作者
de Pablo, JJ
Yan, QL
Escobedo, FA
机构
[1] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
[2] Cornell Univ, Dept Chem Engn, Ithaca, NY 14853 USA
关键词
configurational bias; histogram reweighting; pseudo-ensembles; expanded ensembles; Gibbs ensemble;
D O I
10.1146/annurev.physchem.50.1.377
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
This review provides a discussion of recent techniques for simulation of phase equilibria of complex fluids. Monte Carlo methods are emphasized over molecular dynamics methods. We describe recent developments, such as the use of expanded-ensemble, tempering, or histogram reweighting techniques. Our discussion of such developments is aimed at a general audience and is intended to provide an overview of the main advantages and limitations of each particular technique. References are provided to allow interested readers to identify and trace back most recent applications of a particular simulation technique. We conclude with general guidelines regarding selection of suitable simulation methods for particular problems and systems of interest.
引用
收藏
页码:377 / 411
页数:35
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