Gibbs ensemble Monte Carlo with solvent repacking: phase coexistence of size-asymmetrical binary Lennard-Jones mixtures

被引：4

作者：

Guo, Ziwei ^{[1
]}

Kindt, James T. ^{[1
]}

机构：

[1] Emory Univ, Dept Chem, 1515 Pierce Dr, Atlanta, GA 30322 USA

来源：

MOLECULAR SIMULATION | 2018年 / 44卷 / 04期

基金：

美国国家科学基金会;

关键词：

Lennard-Jones; phase coexistence; Gibbs Monte Carlo; configuration bias Monte Carlo; GEOMETRIC CLUSTER ALGORITHM; EQUATION-OF-STATE; SIMULATION; EQUILIBRIA; FLUID; BEHAVIOR; LIQUID; DIAGRAMS; MODEL; VAN;

D O I：

10.1080/08927022.2017.1373192

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：

We describe aMonte Carlo method for simulation of vapour-liquid phase coexistence in size-asymmetrical Lennard-Jones ( LJ) binary mixtures. The method incorporates the Solvent Repacking Monte Carlo ( SRMC) approach, which offers efficient trial moves for the exchange of a large particle for several small particles, into the Gibbs Ensemble Monte Carlo ( GEMC) method. SRMC yields a significant efficiency improvement in simulation of dilute large species mixtures at low temperature compared to the original GEMC method with identity exchange moves. Vapor-liquid phase diagrams are reported for LJ mixtures with a diameter ratio sSS : sLL of 1: 2 with well depth ratios SS : LL = 1.2, 1.5 and 2, producing spindle-type, azeotrope and closed loop types of phase diagram, respectively.

引用

页码：300 / 308

页数：9