Molecular dynamics simulations and structural comparisons of amorphous poly(ethylene oxide) and poly(ethylenimine) models
โ Scribed by Haitao Dong; Jin-Kee Hyun; Curtis Durham; Ralph A Wheeler
- Book ID
- 108366417
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 149 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0032-3861
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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^โ^ complexes obtained from quantum chemistry revealed a preference fo
Polyethylene oxide (PEO) containing a lithium salt (e.g., LiI) serves as a solid polymer electrolyte (SPE) in thin-film batteries and its ionic conductivity is a key parameter of their performance. We model and simulate Li + ion conduction in a single PEO molecule. Our simplified stochastic model of