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Radial distribution function of a hard-sphere fluid for the nearest neighbor surroundings

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Abstract

An expression for RDF as a function of two variables, the distance r and the packing factor η, was obtained by approximating the results of Monte Carlo simulation of a hard-sphere fluid. The mean square accuracy of the expressions presented is about ±0.0002 (1 ≤ r ≤ 1.5, 0 ≤ η ≤ 0.5). A continuous extension of RDF to the region of r < 1 is proposed, which provides the continuity of the first and second derivatives of RDF at the point r = 1. Analysis of the problem of determining the hard sphere diameter in WCA theory of simple liquids shows that the proposed expression makes it possible to directly calculate the hard sphere diameter without any simplifying approximations.

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Authors and Affiliations

  1. Institute of Solid State Chemistry and Mechanochemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk

    Yu. T. Pavlyukhin

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  1. Yu. T. Pavlyukhin
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Correspondence to Yu. T. Pavlyukhin.

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Original Russian Text Copyright © 2007 by Yu. T. Pavlyukhin

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1139–1147, November–December, 2007.

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Pavlyukhin, Y.T. Radial distribution function of a hard-sphere fluid for the nearest neighbor surroundings. J Struct Chem 48, 1073–1081 (2007). https://doi.org/10.1007/s10947-007-0173-y

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  • DOI: https://doi.org/10.1007/s10947-007-0173-y

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