Cavity distribution functions of pure and mixed hard-sphere systems

A new set of computer simulation results for the cavity concentration profile n(r), which is related to the cavity distribution function y(r), are presented for both pure and mixed binary hard-sphere systems. Several theoretical methods for predicting n(r) are compared with the simulation data. The...

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Bibliographic Details
Published in:The Journal of chemical physics 1988-01, Vol.88 (2), p.1223-1227
Main Authors: LABIK, S, SMITH, W. R
Format: Article
Language:English
Subjects:
Exact sciences and technology
Physics
Statistical physics, thermodynamics, and nonlinear dynamical systems
Thermodynamics
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Summary:A new set of computer simulation results for the cavity concentration profile n(r), which is related to the cavity distribution function y(r), are presented for both pure and mixed binary hard-sphere systems. Several theoretical methods for predicting n(r) are compared with the simulation data. The most successful theory for pure fluids, due to Boublík, is tested for hard-sphere mixtures. It is found that this theory, which requires only thermodynamic data for its implementation, accurately describes the cavity concentration profiles in the overlap region for a wide range of densities, sphere volume ratios, and compositions. The theory also successfully predicts the radial distribution functions up to the first minimum.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.454242