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Computational studies on thermodynamic properties, effective diameters, and free volume of argon using an ab initio potential.

Eskandari Nasrabad A, Laghaei R

Department of Chemistry, McGill University, 801 Sherbrooke West, Montreal, Quebec H3A 2K6, Canada. aeskan3@po-box.mcgill.ca

A quantum mechanical derived ab initio interaction potential for the argon dimer was tested in molecular simulations to reproduce the thermophysical properties of the vapor-liquid phase equilibria using the Gibbs ensemble Monte Carlo simulations as well as the liquid and supercritical equation of state using the NVT Monte Carlo simulations. The ab initio interaction potential was taken from the literature. A recently developed theory [R. Laghaei et al., J. Chem. Phys. 124, 154502 (2006)] was used to compute the effective diameters of argon in fluid phases and the results were subsequently applied in the generic van der Waals theory to compute the free volume of argon. The calculated densities of the coexisting phases, the vapor pressure, and the equation of state show excellent agreement with experimental values. The effective diameters and free volumes of argon are given over a wide range of densities and temperatures. An empirical formula was used to fit the effective diameters as a function of density and temperature. The computed free volume will be used in future investigations to calculate the transport properties of argon.

Published 12 September 2006 in J Chem Phys, 125(8): 084510.
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