An efficient method for calculating the pair distribution functions of a ternary hard-sphere system in r space within the Percus-Yevick approximation |
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| Authors: | ELISABETH PASCHINGER ALBERT REINER GERHARD KAHL |
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| Institution: | 1. Central Research Institute for Chemistry of the Hungarian Academy of Sciences , Budapest, PO Box 17, H-1525, Hungary;2. Physics Laboratory , University of Kent at Canterbury , Canterbury, Kent, CT2 7NR, UK;3. Institut Laue—Langevin, Avenue des Martyrs , F-38042, Grenoble, France |
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| Abstract: | We present a direct method which allows an accurate and—at the same time—economical calculation of the pair distribution functions (PDFs) gij (r) of an additive ternary hard-sphere system within the Percus—Yevick approximation. The approach is based on the fact that for this approximation the Laplace transforms ?ij (s)] of the PDFs are known analytically, so that the inversion of the ?ij (s) into r space can be performed exactly. The expressions presented here allow the determination of the ?ij (r) for r values up to 8R 1, R 1 being the diameter of the smallest species; this range in r space should be sufficient for applications in standard algorithms of liquid state theory, such as thermodynamic perturbation theories or integral-equation approaches. |
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