Perturbation theory for the radial distribution function |
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| Authors: | KE Gubbins WR Smith MK Tham EW Tiepel |
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| Institution: | 1. Department of Chemical Engineering and Chemical Technology , Imperial College of Science and Technology , Prince Consort Road, London, S.W.7;2. Mathematics Department , Dalhousie University , Halifax, Nova Scotia, Canada;3. Department of Chemical Engineering , University of Florida , Gainesville, Florida, 32601, U.S.A. |
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| Abstract: | Perturbation theory is used to consider expansions for the radial distribution function, g 2(r), of a fluid with a soft core. We consider the Lennard-Jones (12, 6) potential and divide it into repulsive and attractive regions. In the repulsive region we expand the function exp (β u(r))g 2(r) about a hard sphere value. For the first-order contribution of the attractive region we consider a simple approximation to the exact analytical expression. The resulting g 2(r) is accurate at densities below about ρσ 3=0·5. |
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