A Monte Carlo study of semi-dilute hard sphere mixtures

Author: Fries Pascal   Hansen Jean-Pierre  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.48, Iss.5, 1983-04, pp. : 891-901

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Abstract

We present Monte Carlo results for the high density equation of state and the partial pair distribution functions of semi-dilute solutions of large hard spheres in a solvent of smaller spheres. The simulation data for diameter ratios of 2 : 1 and 3 : 1 agree reasonably well with the predictions of Percus-Yevick theory and its semi-empirical modifications, except for the solute-solute pair distribution function. A free volume analysis of the equation of state data points to the existence of a well defined, concentration dependent, amorphous close packed density which is significantly higher than for a pure hard sphere fluid.