[11] Vapor-liquid equilibria of model alkanes

J.I. Siepmann, S. Karaborni, and B. Smit

J. Am. Chem. Soc. 115, 6454-6455 (1993)

Publication Abstract

In this communication, the results of computer simulations of the vapor-liquid equilibria of n-pentane and n-octane are reported. We have used a novel Monte Carlo technique to simulate directly phase equilibria of chain molecules. The calculations were performed for a united-atom model using the Lennard-Jones parameter set of Jorgensen and co-workers.1 Comparison of the calculated phase diagrams with experimental data shows very good agreement, in particular for the shorter alkane.

Vapor-liquid equilibria of model alkanes