Heat capacity extrema: Monte Carlo simulations for the trauncated Lennard-Jones fluid
- Univ. of New South Wales, Canberra (Australia)
Using standard Monte Carlo techniques for the canonical ensemble, we have simulated a model fluid of 864 particles interacting with a truncated Lennard-Jones pair potential over a wide range of thermodynamic conditions. In particular, we have calculated the excess heat capacity at constant volume. In agreement with previous PY calculations with the full Lennard-Jones pair potential and experimental results for inert gases, we have observed extrema with respect to density in the excess heat capacity. Our analysis of the radial distribution function suggests that these extrema are the result of competition between packing mechanisms and the increased pair distance correlation caused by the proximity of the critical point. We find that the locus of extrema of the isotherms for liquid densities terminates terminates below kT/{epsilon} = 0.92 and probably intersects the liquid-gas coexistence boundary near that temperature. 18 refs., 19 figs., 1 tab.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 411990
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 10 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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