A simplified expression for the hard-sphere dimer fluid radial distribution function |
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Authors: | Jichul An Hwayong Kim |
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Affiliation: | (1) School of Chemical Engineering & Institute of Chemical Processes, Seoul National University, 151-742 Seoul, Korea |
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Abstract: | Recently, in our laboratory a closed form expression for the correlation function of the hard-sphere dimer fluid obtained
from Wertheims multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation was presented by Kim
et al. 2001]. However, it is difficult to apply its expression to perturbation theory and vapor-liquid equilibria calculations,
since it is of very complex form. In this work, we present a simplified expression for the first shell of the radial distribution
function (RDF) of the hard-sphere dimer fluid using a series expansion of the analytical expression. The expansion is carried
out in terms of both the packing fraction and the radial distance. Expressions are also obtained for the coordination number
and its first and second derivatives as functions of radial distance and packing fraction. These expressions, which are useful
in perturbation theory, are simpler to use than those obtained from the starting equation, while giving good agreement with
the original expression results. Then we present an simplified equation of state for the square-well dimer fluid of variable
well width (λ) based on Barker-Henderson perturbation theory using its expression for the radial distribution function of
the hard-sphere dimer fluid, and test its expression with NVT and Gibbs ensemble Monte Carlo simulation data Kim et al.,
2001]. |
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Keywords: | Hard Sphere Dimer Perturbation Theory Simplified Form Radial Distribution Function Integral |
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