4.5 Article

Rosenfeld functional for non-additive hard spheres

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 16, Issue 30, Pages L351-L357

Publisher

IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/16/30/L01

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The fundamental measure density functional theory for hard spheres is generalized to binary mixtures of arbitrary positive and moderate negative non-additivity between unlike components. In bulk the theory predicts fluid-fluid phase separation into phases with different chemical compositions. The location of the accompanying critical point agrees well with previous results from simulations over a broad range of non-additivities and both for symmetric and highly asymmetric size ratios. Results for partial pair correlation functions show good agreement with simulation data.

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