Monte Carlo simulation of liquid–liquid benzene–water interface

DOI PDF 被引用文献3件
  • Per Linse
    Physical Chemistry 1, Chemical Center, P. O. Box 124, S-221 00 Lund, Sweden

書誌事項

公開日
1987-04-01
DOI
  • 10.1063/1.451877
公開者
AIP Publishing

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説明

<jats:p>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 of each phase is shown to have bulk properties. The intrinsic interface is molecularly sharp, but the interfacial region is broadened by capillary waves. The preferential water–benzene orientation at the interface is similar to that in a dilute aqueous solution of benzene. There is no longitudinal water ordering induced by the interface. The presence of the nonpolar phase gives an alignment of water dipoles parallel to the surface and a reduced probability of parallel orientation of adjacent dipoles. The hydrogen bonds between water neighbors are reinforced at the interface.</jats:p>

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