A new simulation method for the determination of phase equilibria in mixtures in the grand canonical ensemble

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A grand canonical Monte Carlo (GCMC) simulation method is presented for the determination of the phase equilibria of mixtures. The coexistence is derived by expanding the pressure into a Taylor series as a function of the temperature and the chemical potentials that are the independent intensive variables of the grand canonical ensemble. The coefficients of the Taylor series can be calculated from ensemble averages and fluctuation formulae that are obtained from GCMC simulations in both phases. The method is able to produce the equilibrium data in a certain domain of the (T, p) plane from two GCMC simulations. The vapour-liquid equilibrium results obtained for a Lennard-Jones mixture agree well with the corresponding Gibbs ensemble Monte Carlo data.

Original languageEnglish
Pages (from-to)2011-2022
Number of pages12
JournalMolecular Physics
Issue number24
Publication statusPublished - Dec 20 2001


ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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