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1155950 
Journal Article 
Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures 
Khare, R; Sum, AK; Nath, SK; de Pablo, JJ 
2004 
Yes 
Journal of Physical Chemistry B
ISSN: 1520-6106
EISSN: 1520-5207 
108 
28 
10071-10076 
WOS:000222639900072 
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. 
• Methanol (Non-Cancer)
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