Soft core thermodynamics from self-consistent hard core fluids

Details Soft core thermodynamics from self-consistent hard core fluids Soft core thermodynamics from self-consistent hard core fluids

2006-08-30

arxiv.org/abs/cond-mat/0608669v1

J. Chem. Phys. 125, 164503 (2006)

Physics

Condensed Matter

Statistical Mechanics

38 pages, 10 figures

Scientific paper

10.1063/1.2363385

In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA) -- an accurate liquid-state theory that has been restricted so far to hard-core systems -- to arbitrary soft-core systems we study a combination of SCOZA with a recently developed perturbation theory. The latter was constructed by Ben-Amotz and Stell [J. Phys. Chem. B 108,6877-6882 (2004)] as a reformulation of the Week-Chandler-Andersen perturbation theory directly in terms of an arbitrary hard-sphere reference system. We investigate the accuracy of the combined approach for the Lennard-Jones fluid by comparison with simulation data and pure perturbation theory predictions and determine the dependence of the thermodynamic properties and the phase behavior on the choice of the effective hard-core diameter of the reference system.

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