A new simulation method for the determination of the vapour-liquid equilibria in the grand canonical ensemble

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A new simulation method is introduced for the determination of the vapour-liquid phase separation of pure fluids in the grand canonical ensemble. It is based on the third-order Taylor series of the pressure with respect to the reciprocal temperature term (β = 1/kT) and the configurational chemical potential. The coefficients of the series can be obtained via fluctuation formulae by performing grand canonical Monte Carlo simulations at suitably prescribed vapour-and liquid-phase raw points. The method was tested on the Lennard-Jones fluid. Though there is some inefficiency in the calculation of the pressure on the liquid side, the algorithm enables the derivation of the equilibrium data with satisfactory accuracy.

Original languageEnglish
Pages (from-to)474-482
Number of pages9
JournalChemical Physics Letters
Issue number4-5
Publication statusPublished - Jul 5 1996


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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