The vapor-liquid equilibrium (VLE) 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 vapor-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
multicriteria optimization 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 vapor pressure and the surface tension. It is shown that models
can be found which describe simultaneously the saturated liquid density and
vapor 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
