Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide.
Journal Article
·
· Proposed for publication in Fluid Phase Equilibria.
OSTI ID:949852
- University of Wisconsin, Madison, WI
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.
- Research Organization:
- Sandia National Laboratories
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 949852
- Report Number(s):
- SAND2005-1903J
- Journal Information:
- Proposed for publication in Fluid Phase Equilibria., Journal Name: Proposed for publication in Fluid Phase Equilibria.
- Country of Publication:
- United States
- Language:
- English
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