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Simulation of the Chemical Potential and the Cavity Free Energy of Dense Hardsphere

Summary: Simulation of the Chemical Potential and the
Cavity Free Energy of Dense Hard­sphere
Phil Attard,
Department of Applied Mathematics,
Research School of Physical Sciences and Engineering,
Australian National University,
Canberra, Australian Capital Territory, Australia, 2601.
J. Chem. Phys. 98, 2225­2231 (1993).
The chemical potential of dense hard­sphere fluids, and also the work of cavity
formation, are simulated directly by a force­balance Monte Carlo technique. Here
the coupling between a solute and the solvent varies in the presence of an external
field. For a hard­sphere fluid the variable is the cavity diameter, and the scaled
particle theory proves sufficient for the applied field. The method is shown to be
viable for densities as high as the freezing transition. A vectorisable Monte Carlo
computer algorithm is also given.
I. Introduction
The chemical potential determines the number of molecules per unit volume. It
is the most appropriate independent variable for open systems, phase equilibria,


Source: Attard, Phil - School of Chemistry, University of Sydney


Collections: Chemistry