Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of the Entropies and Chemical Potentials of Hard-Sphere Solutes Solvated in Hard-Sphere Solids Using the Radial Free-Space Distribution Function

  • Published : 1999.10.20
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Abstract

The entropies and chemical potentials of hard-sphere solutes solvated in hard-sphere solids were calculated by Monte Carlo method using the radial free-space distribution function. This method is based on calculating the entropy by comparing the free volume of a molecule with that of an ideal gas, and is applicable even when the size of solute is very large and the solvent is a solid. When the diameter of hard-sphere solute is small the solute molecule behaves as like as a fluid in solid structures, but when the diameter of solute becomes large, a fluid-to-solid phase transition takes place. The fluid-to-solid phase transition occurs at the region of the smaller size of solute with the more increase of solvent density. The least square fit values of analytical form of the radial free-space distribution functions of solute molecules are presented for future uses.

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