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Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

: Werth, S.; Stöbener, K.; Horsch, M.; Hasse, H.


Molecular physics 115 (2017), Nr.9-12, S.1017-1030
ISSN: 0026-8976
ISSN: 1362-3028
Fraunhofer ITWM ()

The vapour–liquid equilibrium of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with planar vapour–liquid interfaces, long-range correction expressions are derived, so that interfacial and bulk properties can be computed accurately. The present simulation results are found to be consistent with the available body of literature on the Mie fluid which is substantially extended. On the basis of correlations for the considered thermodynamic properties, a multi-criteria optimisation becomes viable. Thereby, users can adjust the three parameters of the Mie potential to the properties of real fluids, weighting different thermodynamic properties according to their importance for a particular application scenario. In the present work, this is demonstrated for carbon dioxide for which different competing objective functions are studied which describe the accuracy of the model for representing the saturated liquid density, the vapour pressure and the surface tension. It is shown that models can be found which describe simultaneously the saturated liquid density and vapour pressure with good accuracy, and it is discussed to what extent this accuracy can be upheld as the model accuracy for the surface tension is further improved.