Pair correlation functions in binary mixtures from pure fluid data

Author: Hoheisel C.   Lucas K.  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.53, Iss.1, 1984-09, pp. : 51-67

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Abstract

Two simple models for the prediction of pair correlation functions in binary mixtures from pure fluid information, i.e. the van der Waals 1-approximation and the mean density approximation, are investigated by numerous comparisons with computer simulations for the Lennard-Jones (12-6) potential. In particular, important integrals over the pair-correlation function, that arise in thermodynamic perturbation theory as well as in transport theory, are evaluated. An empirical modification of the mean density approximation is established which gives quite reliable values for these integrals even for systems with large ratios of the potential parameters.