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
β¦ LIBER β¦
Solvation Structure of Poly(ethylene glycol) in Ionic Liquids Studied by High-energy X-ray Diffraction and Molecular Dynamics Simulations
β Scribed by Asai, Hanako; Fujii, Kenta; Nishi, Kengo; Sakai, Takamasa; Ohara, Koji; Umebayashi, Yasuhiro; Shibayama, Mitsuhiro
- Book ID
- 120186317
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 362 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0024-9297
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