  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.
