期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 108, 期 21, 页码 6877-6882出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp037810s
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A new variant of fluid thermodynamic perturbation theory is constructed by building on approximations developed by Andersen, Chandler, and Weeks (WCA), directly using a hard-sphere (HS) reference system rather than indirectly via a soft-repulsive reference system. The resulting HS-WCA theory is more forgiving with respect to the choice of a reference HS diameter than the original WCA theory. For example, a simple analytical Boltzmann factor criteria, which relates the reference HS diameter to the distance at which the repulsive pair-potential is equal to kT, is shown to produce global Lennard-Jones fluid thermodynamic predictions that are essentially identical to those of the original WCA theory (or its self-consistent refinement by Lado).
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