Simulation of Vapor−Liquid Phase Equilibria of Primary Alcohols and Alcohol−Alkane Mixtures

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.