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  • Title: Fundamental measure density functional theory for nonadditive hard-core mixtures: the one-dimensional case.
    Author: Schmidt M.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2007 Sep; 76(3 Pt 1):031202. PubMed ID: 17930234.
    Abstract:
    We treat a one-dimensional binary mixture of hard-core particles that possess nonadditive diameters. For this model, a density functional theory is constructed following similar principles as an earlier extension of Rosenfeld's fundamental measure theory to three-dimensional nonadditive hard-sphere mixtures. The theory applies to arbitrary positive and moderate negative nonadditivity and reduces to Percus' exact functional in the additive case. Bulk direct correlation functions are obtained as functional derivatives of the excess free energy functional. Results for the partial pair correlation functions in bulk, as calculated via the Ornstein-Zernike route and using the direct correlation functions as input, show very good agreement with results from our Monte Carlo computer simulations of the mixture.
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