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Soft core thermodynamics from self-consistent hard core fluids.

Schöll-Paschinger E, Reiner A

Fakultät für Physik, Universität Wien, Boltzmanngasse 5, A-1090 Wien, Austria. elisabeth.schoell-paschinger@univie.ac.at

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 (2004)] as a reformulation of the Weeks-Chandler-Andersen [J. Chem. Phys. 54, 5237 (1971)] 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 in 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.

Published 9 November 2006 in J Chem Phys, 125(16): 164503.
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