Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

Rajesh Khare, Amadeu K. Sum, Shyamal K. Nath, Juan J. De Pablo

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34 Scopus citations

Abstract

The NERD force field (Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905) is extended to include parameters for modeling primary alcohols. Gibbs ensemble simulations are performed for the pure component vapor-liquid equilibria of the homologous series of alcohols from ethanol to 1-octanol. Our results show that the simulated values of the saturated liquid densities and critical constants of the alcohols are within a few percent of the corresponding experimental data. In addition, the simulated pressure composition diagram for a binary mixture of heptane and 1-pentanol also shows satisfactory agreement with the experimental data.

Original languageEnglish
Pages (from-to)10071-10076
Number of pages6
JournalJournal of Physical Chemistry B
Volume108
Issue number28
DOIs
StatePublished - Jul 15 2004

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