Monte Carlo methods for phase equilibria of fluids

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Abstract

This article presents an overview of Monte Carlo methods for simulations of the phase behaviour of fluids. The Gibbs ensemble method and histogram-reweighting Monte Carlo techniques are described in detail. The Gibbs ensemble method is based on simulations of two regions coupled via volume change and particle transfer moves so that the conditions for phase coexistence are satisfied in a statistical sense. Histogram-reweighting methods obtain the free energy of a system over a broad range of conditions from a small set of grand canonical Monte Carlo calculations. The histogram methods can produce highly accurate data, especially in the vicinity of critical points. Other methods described briefly include interfacial simulations, the N P T+test particle method, Gibbs-Duhem integration and pseudo-ensembles. Configurational-bias sampling techniques and expanded ensembles can be used for multisegment molecules to increase the efficiency of the simulations. The last section of the review covers applications to both model and realistic systems that have appeared since 1995.

Original languageEnglish (US)
Pages (from-to)R25-R52
JournalJournal of Physics Condensed Matter
Volume12
Issue number3
DOIs
StatePublished - Jan 24 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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