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Generalization of Rosenfeld's functional to non-additive hard-spheres: pair structure and test-particle consistency
1Physique des Liquides et Milieux Complexes, Faculté des Sciences et Technologie, Université Paris-Est (Créteil), 61 Avenue du Général de Gaulle, 94010 Créteil Cedex, France.
Abstract:
The accuracy of the structural data obtained from the recently proposed generalization to non-additive hard-spheres (Schmidt 2004 J. Phys.: Condens. Matter 16 L351) of Rosenfeld's functional is investigated. The radial distribution functions computed from the direct correlation functions generated by the functional, through the Ornstein-Zernike equations, are compared with those obtained from the density profile equations in the test-particle limit, without and with test-particle consistency. The differences between these routes and the role of the optimization of the parameters of the reference system when the functional is used to obtain the reference bridge functional are discussed in the case of symmetric binary mixtures of non-additive hard-spheres. The case of highly asymmetric mixtures is finally briefly discussed.
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