Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids

Douglas J Ashton, Nigel B Wilding

Research output: Contribution to journalArticle

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Abstract

We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilises an expanded ensemble in which the insertion and deletion of large particles is accomplished gradually by traversing a series of states in which a large particle interacts only partially with the environment of small particles. Free energy barriers arising from interfacial coexistence states are surmounted with the aid of multicanonical preweighting, the associated weights being determined from the transition matrix. As an illustration, we present results for the liquid-vapour coexistence properties of a Lennard-Jones binary mixture having a 10 : 1 size ratio.
Original languageEnglish
Pages (from-to)999-1007
Number of pages9
JournalMolecular Physics
Volume109
Issue number7-10
DOIs
Publication statusPublished - May 2011

Keywords

  • Monte Carlo simulation
  • size-asymmetric binary mixtures
  • phase behaviour

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