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Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study

✍ Scribed by Reddy, Sandeep K.; Balasubramanian, Sundaram

Book ID
118238213
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
599 KB
Volume
116
Category
Article
ISSN
0022-3654

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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