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Molecular dynamics simulation and X—ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase

✍ Scribed by Jean-Christophe Soetens; Claude Millot; Bernard Maigret; Imre Bakó

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
574 KB
Volume
92
Category
Article
ISSN
0167-7322

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✦ Synopsis

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 6-31G** SCF calculations. For the flexible models, various force fields have been tested and cffgl has been chosen to describe intramolecular interactions. Thermodynamical and dynamical properties are reported and a reasonable agreement with the available experimental data is observed. Simulated structure of ethylene carbonate and propylene carbonate at 323 and 473 K are compared with the experimental one determined at the same temperatures using X-ray diffraction experiment.

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