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New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
Institute of molecular biology, Moscow.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry. (computational chemistry)
2007 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 28, no 12, 2020-2026 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 28, no 12, 2020-2026 p.
Keyword [en]
molecular dynamics, force fields, acetonitrile, aqueous solutions
National Category
Physical Chemistry
Research subject
Physical Chemistry
URN: urn:nbn:se:su:diva-31946DOI: 10.1002/jcc.20721ISI: 000248108900011OAI: diva2:279028
Advanced computer simulation methods for theoretical description of molecular systems
Available from: 2009-12-01 Created: 2009-12-01 Last updated: 2011-11-01Bibliographically approved

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Lyubartsev, Alexander
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Department of Physical, Inorganic and Structural Chemistry
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