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Galliero G, Lafitte T, Bessieres D, et al. Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results. J Chem Phys. 2007;127(18):184506doi: 10.1063/1.2801997.
Galliero, G., Lafitte, T., Bessieres, D., & Boned, C. (2007). Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results. The Journal of chemical physics, 127(18), 184506. https://doi.org/10.1063/1.2801997
Galliero, Guillaume, et al. "Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results." The Journal of chemical physics vol. 127,18 (2007): 184506. doi: https://doi.org/10.1063/1.2801997
Galliero G, Lafitte T, Bessieres D, Boned C. Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results. J Chem Phys. 2007 Nov 14;127(18):184506. doi: 10.1063/1.2801997. PMID: 18020648.
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J Chem Phys. 2007 Nov 14;127(18):184506. doi: 10.1063/1.2801997.

Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results.

The Journal of chemical physics

Guillaume Galliero, Thomas Lafitte, David Bessieres, Christian Boned

Affiliations

  1. Laboratoire d'Etude des Transferts d'Energie et de Matière, EA 2546, Université de Marnela la Vallée, Bâtiment Lavoisier, Champs sur Marne, F-77454 Marne Ia Vallée Cedex, France. [email protected]

PMID: 18020648 DOI: 10.1063/1.2801997

Abstract

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, an in depth test of the monomer-monomer interaction estimation of a recently derived statistical associating fluid theory of variable range (SAFT-VR) equation of state [Lafitte et al., J. Chem. Phys., 124, 024509 (2006)] has been carried out 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 which demonstrate 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, a new empirical one-fluid approximation of the n parameter is proposed thanks to MD simulations, which very favorably compare with the 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 equation of state. It is shown that using such an approach, which is easier to handle than the MX1b one, yields slightly improved results compared to those of the MX1b.

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