## 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 N_{2}-CH_{4}, Ar-CH_{4}, N_{2}-Ar and CO_{2}-C_{3}H_{8}, 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 k_{ij} and l_{ij} for the binary system CO_{2}-C_{3}H_{8}, 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 language | English (US) |
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Pages (from-to) | 41-55 |

Number of pages | 15 |

Journal | Fluid Phase Equilibria |

Volume | 66 |

Issue number | 1-2 |

DOIs | |

State | Published - Jan 1 1991 |

## All Science Journal Classification (ASJC) codes

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