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Computer simulation study of the closure relations in hard sphere fluids

2004/02/19 by R. Fantoni, G. Pastore · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Field-Flow Fractionation Techniques #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #cond-mat.stat-mech

paper · pdf · doi:10.1063/1.1739392

published as J. Chem. Phys. 120, 10681 (2004) · 24 pages, 13 figures

arxiv created 2004/02/19 · openalex publication_date 2004/05/17 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We study, using Monte Carlo simulations, the cavity and the bridge functions of various hard sphere fluids: one component system, equimolar additive, and nonadditive binary mixtures. In particular, we numerically check the assumption of local dependency of the bridge functions from the indirect correlation functions, on which most of the existing integral equation theories hinge. We find that this condition can be violated either in the region around the first and second neighbors shell, or inside the hard core, for the systems here considered. The violations manifest themselves clearly in the so-called Duh-Haymet plots of the bridge functions versus the indirect correlation functions and become amplified as the coupling of the system increases.

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