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New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Authors

  • Alexei M. Nikitin,

    1. Engelhardt Institute of Molecular Biology Russian Academy of Sciences, Moscow 119991, Russia
    2. Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm SE-10691, Sweden
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  • Alexander P. Lyubartsev

    Corresponding author
    1. Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm SE-10691, Sweden
    • Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm SE-10691, Sweden
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Abstract

A new six site flexible acetonitrile molecular model is developed. The AMBER force field was used for description of intramolecular parameters, the atomic charges were calculated from a high level ab initio theory and finally the Lennard–Jones parameters were tuned to fit the experimental density and evaporation heat. The obtained in this way model reproduces correctly densities of water–acetonitrile mixtures as well as provides qualitative description of the dielectric permittivity and self-diffusion coefficients. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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