New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
Copyright 2007 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 28(2007), 12 vom: 05. Sept., Seite 2020-6 |
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| Format: | Article |
| Langue: | English |
| Publié: |
2007
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Acetonitriles Water 059QF0KO0R acetonitrile Z072SB282N |
| Résumé: | Copyright 2007 Wiley Periodicals, Inc. 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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| Description: | Date Completed 05.09.2007 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |