Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules

Guangtu Gao, Wenchuan Wang, X. C. Zeng

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

A method for deriving the Stockmayer potential parameters for polar fluids from phase-coexistence data has been developed. The parameters for a polar fluid can be determined by correlations in terms of the critical temperature, the saturated liquid density and the saturated vapor pressure at a specific reduced temperature, Tr = 0.75. With the potential parameters, Gibbs Ensemble Monte Carlo (GEMC) simulations for hydrochlorofluorocarbons (HCFCs)/hydrofluorocarbons (HFCs) were carried out at different temperatures. Simulated molar volumes of both the vapor and liquid phases, saturated vapor pressures, and enthalpy of vaporization are all in good agreement with the experimental data, which indicates that the so-called effective Stockmayer potential with the parameters proposed in this work is capable of predicting accurately the vapor-liquid equilibria for the environment-related HCFC/HFC substances.

Original languageEnglish (US)
Pages (from-to)87-98
Number of pages12
JournalFluid Phase Equilibria
Volume137
Issue number1-2
DOIs
StatePublished - Nov 1997

Keywords

  • Computer simulation
  • Data VLE
  • Gibbs ensemble
  • HCFC
  • HFC
  • Molecular interactions
  • Stockmayer potential

ASJC Scopus subject areas

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

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