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An X-ray diffraction study of the structure and molecular motion in liquid carbon disulfide

✍ Scribed by Takao Iijima; Keiko Nishikawa


Book ID
107807202
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
377 KB
Volume
352-353
Category
Article
ISSN
0022-2860

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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