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

Copyright 2007 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 12 vom: 05. Sept., Seite 2020-6
1. Verfasser: Nikitin, Alexei M (VerfasserIn)
Weitere Verfasser: Lyubartsev, Alexander P
Format: Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Acetonitriles Water 059QF0KO0R acetonitrile Z072SB282N
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245 1 0 |a New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures 
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520 |a 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 
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