New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
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
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.
molecular dynamics, force fields, acetonitrile, aqueous solutions
Research subject Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-31946DOI: 10.1002/jcc.20721ISI: 000248108900011OAI: oai:DiVA.org:su-31946DiVA: diva2:279028
ProjectsAdvanced computer simulation methods for theoretical description of molecular systems