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New six‐site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
Author(s) -
Nikitin Alexei M.,
Lyubartsev Alexander P.
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20721
Subject(s) - acetonitrile , intramolecular force , force field (fiction) , chemistry , aqueous solution , diffusion , molecular dynamics , computational chemistry , ab initio , evaporation , density functional theory , thermodynamics , dielectric , materials science , organic chemistry , physics , quantum mechanics , optoelectronics
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