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Molecular Dynamics Simulation of Li + BF 4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

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

Book ID
119979091
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
243 KB
Volume
102
Category
Article
ISSN
1089-5639

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Molecular dynamics simulation and Xβ€”ray
Molecular dynamics simulation and Xβ€”ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase
✍ Jean-Christophe Soetens; Claude Millot; Bernard Maigret; Imre BakΓ³ πŸ“‚ Article πŸ“… 2001 πŸ› Elsevier Science 🌐 English βš– 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