Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2007-12-21
J. Chem. Phys. 128, 114507 (2008)
Physics
Condensed Matter
Statistical Mechanics
Minimal changes due to referee's comments. Accepted for publication in J. Chem. Phys.
Scientific paper
10.1063/1.2894474
Thermodynamic consistency of the Mean Spherical Approximation as well as the Self-Consistent Ornstein-Zernike Approximation (SCOZA) with the virial route to thermodynamics is analyzed in terms of renormalized gamma-ordering. For continuum fluids this suggests the addition of a short-range contribution to the usual SCOZA direct correlation function, and the shift of the adjustable parameter from the potential term to this new term. The range of this contribution is fixed by imposing consistency with the virial route at the critical point. Comparison of the results of our theory for the hard-core Yukawa potential with simulation data show very good agreement for cases where the liquid-vapor transition is stable or not too far into the metastable region with respect to the solid state. In the latter case for extremely short-ranged interactions discrepancies arise.
Hoye Johan S.
Reiner Albert
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