Monte Carlo simulation of liquid–liquid benzene–water interface

摘要: A Monte Carlo simulation of liquid–liquid benzene–water interface is reported. Molecular pair potentials obtained from quantum mechanical calculations have been used. The two phases remain stable over 70 000 configurations/molecule and the interior each phase shown to bulk properties. intrinsic molecularly sharp, but interfacial region broadened by capillary waves. preferential water–benzene orientation at similar that in a dilute aqueous solution benzene. There no longitudinal water ordering induced interface. presence nonpolar gives an alignment dipoles parallel surface reduced probability adjacent dipoles. hydrogen bonds between neighbors are reinforced