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Molecular Dynamics Study of Thin Water-Acetonitrile Films



Raymond D. Mountain


Molecular dynamics simulations are used to generate the composition and orientation profiles for thin, water-acetontitrile 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 exccept 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.
Journal of Physical Chemistry B
No. 28


film, interface, Lekner method, mixtures, molecular dynamics, shifted force method, water-acetonitrile


Mountain, R. (2001), Molecular Dynamics Study of Thin Water-Acetonitrile Films, Journal of Physical Chemistry B (Accessed May 23, 2024)


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Created July 1, 2001, Updated February 17, 2017