CHEMICAL-POTENTIAL, PARTIAL ENTHALPY AND PARTIAL VOLUME OF MIXTURES BY NPT MOLECULAR-DYNAMICS

被引:8
作者
HEYES, DM
机构
[1] Department of Chemistry, University of Surrey, Surrey, GU2 5XH, Guildford
关键词
BINARY MIXTURES; ARGON KRYPTON; MOLECULAR DYNAMICS CHEMICAL POTENTIAL; PARTIAL THERMODYNAMICS QUANTITIES;
D O I
10.1080/08927029208022478
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
Equilibrium NPT molecular dynamics computer simulations have been used to determine the chemical potential, partial enthalpy and partial volume of model Ar-Kr mixtures using newly devised non-intrusive particle insertion and particle swap techniques [P. Sindzingre et al. Chemical Physics, 129 (1989) 213], In this report we examine, for the first time, in some detail the relative convergence statistics of the particle swap and particle insertion methods for these properties for binary Lennard-Jones (LJ) mixtures. Both species are represented by single-site Lennard-Jones pair potentials with Lorentz-Berthelot rules for the cross-species interactions. We show that, over the whole phase diagram and especially in the vicinity of the fluid-solid coexistence line, the particle swap method gives significantly better statistics than the particle insertion method for the difference in chemical potential of the two species, partial enthalpy and partial volume of each species. Also, we find that, using the particle swap method, the difference in the chemical potential converges more rapidly than the differences in the partial enthalpy and volume. © 1992, Taylor & Francis Group, LLC. All rights reserved.
引用
收藏
页码:227 / 238
页数:12
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