Web Release Date: June 10,
Simulation of Vapor-Liquid Phase Equilibria of Primary Alcohols and Alcohol-Alkane Mixtures
and
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121 and Department of Chemical & Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
Received: April 28, 2004
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.
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