Thermodynamic properties of the Mie n-6 fluid: a comparison between Statistical Associating Fluid Theory of Variable Range (SAFT-VR) approach and Molecular Dynamics results.
Résumé
Molecular Dynamics (MD) simulations of direct and derivative thermodynamic properties of the Mie n-6 fluid (n = 8, 10 and 12) have been performed for liquid to supercritical states. Using the results, has been carried out an in depth test of the monomer-monomer interaction estimation of a recently derived SAFT-VR equation of state (Lafitte et al. J. Chem. Phys., 2006, 124, 024509) based on the Mie n–6 potential. For pure fluids, using an appropriate scaling, MD simulations show that density and isometric heat capacity are nearly independent of n whereas sound velocity and thermal pressure coefficient tend to increase with n. In addition, the results show that predictions provided by the equation of state are consistent with those coming from MD and catch correctly the trends of each property with n except for the heat capacity. The comparison is next extended to binary mixtures, with components differing only in the value of the n-parameter, and demonstrates the reliability of the scheme (MX1b) used by Lafitte et al. to deal with this parameter in the SAFT-VR equation of state. In addition, is proposed a new empirical one-fluid approximation on the n-parameter thanks to MD simulations, which very favorably compares to one fluid model on n previously proposed in the literature. The consistency of this approximation is addressed by making use of it in combination with the SAFT-VR Mie EOS. It is shown that using such an approach, which is easier to handle than the MX1b one, yields slightly improved results compared to the MX1b ones.
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