Molecular dynamics simulation and Xβray
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Jean-Christophe Soetens; Claude Millot; Bernard Maigret; Imre BakΓ³
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Article
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2001
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Elsevier Science
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English
β 574 KB
Molecular Dynamics simulations of pure ethylene carbonate, propylene carbonate and dimethyl carbonate have been carried out at different temperatures in the liquid phase. The all atom OPLS parameters are used to describe van der Waais interactions and the atomic charges are obtained from ab initio 6