Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

V. F. Cabral, R. R.C. Pinto, F. W. Tavares, M. Castier

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Molecular simulation data were used to study the performance of equations of state (EoS) and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data.

Original languageEnglish
Pages (from-to)149-161
Number of pages13
JournalBrazilian Journal of Chemical Engineering
Issue number2
Publication statusPublished - Jun 2001



  • Combining rules
  • Equations of state and molecular simulation
  • Excess properties

ASJC Scopus subject areas

  • Chemical Engineering(all)

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