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A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. A broad study on fluid mixtures [1] recently showed that among the variety of combination rules that were proposed in the past, none is clearly superior. In many cases, all are suboptimal when accurate predictions of properties like the mixture vapor pressure are needed. The well known Lorentz-Berthelot rule performs quite well and can be used as a starting point. If more accurate results are required, it is often advisable to adjust the dispersive interaction energy parameter which leads to very favorable results [1,2,3,4,5].

Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties