Self-Consistent Ornstein-Zernike approximation for the Yukawa fluid with improved direct correlation function

TL;DR

This paper enhances the Self-Consistent Ornstein-Zernike Approximation (SCOZA) for Yukawa fluids by adding a short-range correction to improve thermodynamic consistency and match simulation data, especially near the critical point.

Contribution

It introduces a modified SCOZA with a short-range correction to the direct correlation function, improving agreement with simulations for Yukawa fluids.

Findings

Good agreement with simulation data near the critical point.

Discrepancies occur for extremely short-ranged interactions.

Enhanced thermodynamic consistency with the virial route.

Abstract

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.