Using fundamental measure theory to treat the correlation function of the inhomogeneous hard-sphere fluid

We investigate the value of the correlation function of an inhomogeneous hard-sphere fluid at contact. This quantity plays a critical role in statistical associating fluid theory, which is the basis of a number of recently developed classical density functionals. We define two averaged values for th...

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Bibliographic Details
Published in:Physical review. E, Statistical, nonlinear, and soft matter physics Statistical, nonlinear, and soft matter physics, 2012-12, Vol.86 (6 Pt 1), p.061201-061201, Article 061201
Main Authors: Schulte, Jeff B, Kreitzberg, Patrick A, Haglund, Chris V, Roundy, David
Format: Article
Language:English
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Summary:We investigate the value of the correlation function of an inhomogeneous hard-sphere fluid at contact. This quantity plays a critical role in statistical associating fluid theory, which is the basis of a number of recently developed classical density functionals. We define two averaged values for the correlation function at contact and derive formulas for each of them from the White Bear version of the fundamental measure theory functional, using an assumption of thermodynamic consistency. We test these formulas, as well as two existing formulas, against Monte Carlo simulations and find excellent agreement between the Monte Carlo data and one of our averaged correlation functions.
ISSN:1539-3755
1550-2376
DOI:10.1103/PhysRevE.86.061201