Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9625921 | Fluid Phase Equilibria | 2005 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Marcus G. Martin, Mary J. Biddy,