Journal of Physical Chemistry B, Vol.105, No.28, 6556-6561, 2001
Molecular dynamics study of thin water-acetonitrile films
Molecular dynamics simulations are used to generate the composition and orientation profiles for thin, water-acetonitrile films. The liquid-vapor interfaces of the films are found to be acetonitrile rich, even for low acetonitrile concentrations. For low concentrations of water, the water molecules are excluded from the interfaces. The orientation of the dipole moments of the molecules are uniformly distributed except in the interfacial regions for water films and for dilute acetonitrile films. For these cases, the interfacial molecules tend to favor an orientation such that the dipole moments are roughly parallel to the interface.