Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

Jeffrey J. Potoff, J. Ilja Siepmann

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1063 Scopus citations

Abstract

New force fields for carbon dioxide and nitrogen are introduced that quantitatively reproduce the vapor-liquid equilibria (VLE) of the neat systems and their mixtures with alkanes. In addition to the usual VLE calculations for pure CO2 and N2, calculations of the binary mixtures with propane were used in the force-field development to achieve a good balance between dispersive and electrostatic (quadrupole-quadrupole) interactions. The transferability of the force fields was then assessed from calculations of the VLE for the binary mixtures with n-hexane, the binary mixture of Co2/N2, and the ternary mixture of CO2/N2/propane. The VLE calculations were carried out using configurational-bias Monte Carlo simulations in either the grand canonical ensemble with histogram - reweighting or in the Gibbs ensemble.

Original languageEnglish (US)
Pages (from-to)1676-1682
Number of pages7
JournalAICHE Journal
Volume47
Issue number7
DOIs
StatePublished - Jul 1 2001

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