2006/08/30 by Elisabeth Scholl-Paschinger, Elisabeth Schöll-Paschinger, Albert Reiner · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #Theoretical and Computational Physics #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.2363385
published as J. Chem. Phys. 125, 164503 (2006) · 38 pages, 10 figures
arxiv created 2006/08/30 · openalex publication_date 2006/10/23 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.