Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes

S. T. Cui, J. I. Siepmann, H. D. Cochran, P. T. Cummings

Research output: Contribution to journalArticle

89 Scopus citations

Abstract

We propose 2 sets of intermolecular potentials for a united atom model of linear perfluorinated alkanes in their fluid states. Configurational-bias Monte Carlo simulations in the Gibbs ensemble have been carried out to determine the vapor-liquid phase equilibria for Cn F2n+2 with n = 5,6,1, 8, 10 and 16. Both sets of parameters yield critical temperatures which are in excellent agreement with experiment data. However, the critical densities are slightly too high for one model and slightly too low for the other. The saturated liquid densities agree with experiment to better than 5%. Variations of the critical properties with chain length show the correct scaling for both models.

Original languageEnglish (US)
Pages (from-to)51-61
Number of pages11
JournalFluid Phase Equilibria
Volume146
Issue number1-2
DOIs
StatePublished - 1998

Keywords

  • Critical point
  • Gibbs ensemble monte carlo
  • Molecular simulation
  • Perfluoroalkane
  • Vapor-liquid phase equilibria

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