Dept. of Chemical Engineering and Materials Science, Wayne State University, 5060 Anthony Wayne Drive, Dȩtroit, MI 48202.
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
Article first published online: 16 APR 2004
Copyright © 2001 American Institute of Chemical Engineers (AIChE)
Volume 47, Issue 7, pages 1676–1682, July 2001
How to Cite
Potoff, J. J. and Siepmann, J. I. (2001), Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J., 47: 1676–1682. doi: 10.1002/aic.690470719
- Issue published online: 16 APR 2004
- Article first published online: 16 APR 2004
- Manuscript Revised: 28 FEB 2001
- Manuscript Received: 26 JUN 2000
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.