Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

Neeraj Rai, Jake L. Rafferty, Amitesh Maiti, J. Ilja Siepmann

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the TraPPE force field were carried out to predict the pressure-composition diagrams for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane at 283.17 and 343.13 K. A new approach is introduced that allows one to scale predictions at one temperature based on the differences in Gibbs free energies of transfer between experiment and simulation obtained at another temperature. A detailed analysis of the molecular structure and hydrogen bonding for this fluid mixture is provided.

Original languageEnglish (US)
Pages (from-to)199-211
Number of pages13
JournalFluid Phase Equilibria
Volume260
Issue number2
DOIs
StatePublished - Nov 1 2007

Keywords

  • Ethanol
  • Hydrofluorocarbons
  • Monte Carlo simulations
  • Vapor-liquid equilibria

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