Monte Carlo simulations of thermodynamic and structural properties of Mie(14,7) fluids

The Journal of Chemical Physics
Afshin Eskandari Nasrabad

Abstract

The vapor-liquid phase envelope of Mie(14,7) fluids is determined by the Gibbs ensemble Monte Carlo (MC) simulation technique. The NVT-MC simulation method is then utilized to compute the equation of state and the pair correlation function over a wide range of densities and temperatures. The effective diameters are calculated via the virial minimization method and the results are applied as the repulsion-attraction splitting distance within the generic van der Waals (GvdW) theory to compute the mean free volume. The density and temperature dependence of these parameters are studied and discussed. The results for the effective diameter, and the GvdW parameters are fitted to analytical functions of density and temperature. An examination of the results for the fluid phase equilibria of argon shows excellent agreement with empirical data for the densities of the coexisting phases, the vapor pressure, and the critical point. The computed free volumes are used to compute the diffusion coefficient of argon and the results are compared with experimental data.

References

Apr 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·S A Hill, G F Mazenko
Jan 6, 2006·The Journal of Chemical Physics·Rozita LaghaeiByung Chan Eu
Mar 4, 2006·The Journal of Chemical Physics·Afshin Eskandari NasrabadByung Chan Eu
Jul 21, 2006·The Journal of Physical Chemistry. B·Rozita LaghaeiByung Chan Eu
Aug 16, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Guillaume GalliéroFrançois Montel
Sep 13, 2006·The Journal of Chemical Physics·Afshin Eskandari Nasrabad, Rozita Laghaei
May 20, 1983·Science·D ChandlerH C Andersen

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Citations

Jan 22, 2009·The Journal of Chemical Physics·Afshin Eskandari Nasrabad
Apr 19, 2011·The Journal of Chemical Physics·V L Kulinskii
Jul 16, 2008·The Journal of Chemical Physics·Afshin Eskandari NasrabadBehzad Haghighi
Jan 7, 2009·The Journal of Chemical Physics·Afshin Eskandari Nasrabad
Mar 19, 2009·The Journal of Chemical Physics·Pedro Orea
Jun 5, 2013·Macromolecules·Arturo NarrosChristos N Likos

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Software Mentioned

GEMC

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