Evaluation of a statistical-mechanical virial equation of state, using Gibbs-ensemble molecular simulations

M. E. van Leeuwen, C. J. Peters, J. de Swaan Arons, Athanassios Z. Panagiotopoulos

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Abstract

Van Leeuwen M.E., Peters C.J., de Swaan Arons J. and Panagiotopoulos A.Z., 1991. Evaluation of a statistical-mechanical virial equation of state, using Gibbs-ensemble molecular simulation. Fluid Phase Equilibria, 66: 41-55. A statistical-mechanical virial equation of state based on the Lennard-Jones (12, 6) pair potential is evaluated with respect to the phase behaviour of the binary systems N2-CH4, Ar-CH4, N2-Ar and CO2-C3H8, by means of Gibbs-ensemble molecular simulations. The pure-component pair-potential parameters ε{lunate} and σ in the Lorentz-Berthelot rules for these systems, as well as the binary interaction parameters kij and lij for the binary system CO2-C3H8, have been obtained via optimization using the statistical-mechanical virial equation of state as theoretical model. Good agreement is observed between Gibbs-ensemble molecular simulations and equation-of-state calculations of the phase behaviour when the unlike-pair potential parameters are obtained from simple combining rules (geometric and arithmetic mean). This is not the case for a system for which binary interaction parameters have to be applied in the simple combining rules. The computer simulation results show that the optimized pure-component pair-potential parameters are physically meaningful; whereas for the system described with binary interaction parameters, these parameters yield unlike-pair potential parameters that do not seem physically sound.

Original languageEnglish (US)
Pages (from-to)41-55
Number of pages15
JournalFluid Phase Equilibria
Volume66
Issue number1-2
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

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

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