Sensitivity analysis of the vapour-liquid phase equilibria of a model of liquid carbon disulphide

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Abstract

Sensitivity analysis of the vapour-liquid phase equilibrium properties of a three-centre Lennard-Jones model for liquid carbon disulphide was performed. The partial derivatives of the internal energies and densities with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the Gibbs ensemble using analytical formulas. The method is an efficient tool for refining effective intermolecular potentials by fitting to experimental saturation properties.

Original languageEnglish
Pages (from-to)263-272
Number of pages10
JournalZeitschrift fur Physikalische Chemie
Volume194
Issue number2
Publication statusPublished - Dec 1 1996

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Keywords

  • Gibbs ensemble
  • Lennard-Jones fluid
  • Monte Carlo simulation
  • Parametric sensitivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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