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Molecular dynamics simulation studies of liquid acetonitrile: New six‐site model
Author(s) -
Grabuleda Xavier,
Jaime Carlos,
Kollman Peter A.
Publication year - 2000
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 - 10.1002/1096-987x(20000730)21:10<901::aid-jcc7>3.0.co;2-f
Subject(s) - molecular dynamics , acetonitrile , force field (fiction) , chemistry , vaporization , solvent , molecule , thermodynamics , compressibility , isothermal process , computational chemistry , atom (system on chip) , field (mathematics) , physics , organic chemistry , quantum mechanics , mathematics , computer science , pure mathematics , embedded system
Abstract Molecular dynamics (MD) simulations are carried out for liquid acetonitrile using a new six‐site model for the solvent molecules. The recent force field of Cornell et al. ( J Am Chem Soc , 1995, 117, 5179) was used under the RESP approach to obtain the atomic charges. A new flexible all‐atom solvent model was achieved whose density, heat of vaporization, and isothermal compressibility values are in good agreement with available experimental data, especially for a generic force field. Radial distribution functions are calculated and discussed to study the liquid structure in detail. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 901–908, 2000