Statistical mechanical calculation of the radial distribution function for a water-like fluid.

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概要

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• The radial distribution function (RDF) for a <I>water-like system</I>, which has the fundamental characteristics of water, is calculated using the graph-theoretical technique developed by Andersen and Chandler. An interaction potential devised to simulate the hydrogen bond is regarded as a perturbation of the pair interaction between the two molecules of a reference system which consists of hard spheres each having a point dipole at each center. The effect of the hydrogen bond-like potential on the distribution of the molecules is shown explicitly. The results show a tetrahedral coordination similar to that in water. The resulting RDF has qualitatively reproduced the features observed in the experimental RDF curve for water.

• 公益社団法人 日本化学会の論文

著者

• Hirata Fumio

  Research Institute of Applied Electricity, Hokkaido University

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• Statistical mechanical calculation of the radial distribution function for a water-like fluid.

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