Paper detail

Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties

A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed. However, 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 advisable to adjust the dispersive interaction energy parameter. In the present study, mixture properties are explored for binary systems containing hydrogen bonding components. Furthermore, vapor-liquid interface cluster criteria and contact angles are discussed and remarks on computational details are given. Finally, a sterically accurate generic model for benzyl alcohol is introduced and evaluated.