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

共 22 条

[1] Size-asymmetrical Lennard-Jones solid solutions: Interstitials and substitutions
Guo, Ziwei
Kindt, James T.
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (16)
[2] Monte Carlo simulations of complete phase diagrams for binary Lennard-Jones mixtures
Lamm, MH
Hall, CK
FLUID PHASE EQUILIBRIA, 2001, 182 (1-2) : 37 - 46
[3] Monte Carlo cluster algorithm for fluid phase transitions in highly size-asymmetrical binary mixtures
Ashton, Douglas J.
Liu, Jiwen
Luijten, Erik
Wilding, Nigel B.
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (19)
[4] HOW GOOD IS CONFORMAL SOLUTIONS THEORY FOR PHASE-EQUILIBRIUM PREDICTIONS - GIBBS ENSEMBLE SIMULATIONS OF BINARY LENNARD-JONES MIXTURES
HARISMIADIS, VI
KOUTRAS, NK
TASSIOS, DP
PANAGIOTOPOULOS, AZ
FLUID PHASE EQUILIBRIA, 1991, 65 : 1 - 18
[5] Monte Carlo simulation and theoretical calculation of the thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures
Akhouri, B. P.
Solana, J. R.
MOLECULAR SIMULATION, 2020, 46 (14) : 1116 - 1124
[6] Mixing rules for binary Lennard-Jones chains: theory and Monte Carlo simulation
von Solms, N
Koo, KY
Chiew, YC
FLUID PHASE EQUILIBRIA, 2001, 180 (1-2) : 71 - 85
[7] Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures
Pedersen, Ulf R.
Schroder, Thomas B.
Dyre, Jeppe C.
PHYSICAL REVIEW LETTERS, 2018, 120 (16)
[8] PHASE-EQUILIBRIA OF BINARY LENNARD-JONES MIXTURES WITH CUBIC EQUATIONS OF STATE
HARISMIADIS, VI
PANAGIOTOPOULOS, AZ
TASSIOS, DP
FLUID PHASE EQUILIBRIA, 1994, 94 : 1 - 18
[9] Application of the SLV-EoS for representing phase equilibria of binary Lennard-Jones mixtures including solid phases
Stringari, Paolo
Campestrini, Marco
FLUID PHASE EQUILIBRIA, 2013, 358 : 68 - 77
[10] Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures
Ashton, D. J.
Sanchez-Gil, V.
Wilding, N. B.
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (14)

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