Monte Carlo Equation of State of Molecules Interacting with the Lennard-Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature
Values obtained by Montc Carlo calculations are reported for the compressibility factor, excess internal energy, excess constant-volume heat capacity, and the radial distribution function of Lennard-Jones (12,6) molecules at the reduced temperature kT/ epsilon * = 2.74, and at thirteen volumes between nu / nu *= 0.75 and 7.5. ( nu is the molar volume; nu * = 2/sup -1-2/N/sub 0/ r*/sup 3/; N/sub 0/ is Avogadro's number epsilon * is the depth, and rl the radius of the Lennard-Jones potential well.) The results are compared with the experimental observations of Michels ( approximately 150--2000 atmos) and Bridgman ( approximately 2060--15 000 atmos) on argon at 55 deg C, using Michels' second virial coefficient values for the potential parameters. Close agreement with Michels is found, but significant disagreement with Bridgman. The Monte Carlo calculations display the fluid-solid transition; the transition pressure and the volume and enthalpy increments are not precisely determined. The Lennardthroughout the fluid phase, but agree on the Born-Green results indicate that the superposition approximation yields useful results at least up to nu / nu * = 2.5.
- Research Organization:
- Los Alamos Scientific Lab., N. Mex.
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-12-000447
- OSTI ID:
- 4334347
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 27; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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