Fluid Phase Equilibria 236 (2005) 53--57 Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide

Abstract

Vapor pressure and heats of vaporization are computed for the industrial fluid properties simulation challenge (IFPSC) data set using the Towhee Monte Carlo molecular simulation program. Results are presented for the CHARMM27 and OPLS-aa force fields. Once again, the average result using multiple force fields is a better predictor of the experimental value than either individual force field. 2005 Published by Elsevier B.V