Closed-form equation of state for Lennard-Jones molecules based on perturbation theory
Journal Article
·
· Journal of Physical Chemistry
- Johns Hopkins Univ., Baltimore, MD (United States)
A comparison of virial theory and perturbation theory for spherical molecules is presented. A new equation of state is derived. This new model has the exact second virial coefficient behavior, converges to the correct mean-field behavior at high densities, and successfully interpolates between these two limits. This new equation of state is applied to molecules that interact via the Lennard-Jones potential. Comparison is made with computer simulation results for the configurational energy, the compressibility factor, and the second virial coefficient of Lennard-Jones molecules. 25 refs., 7 figs.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG02-87ER13777
- OSTI ID:
- 102878
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 33 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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