Force Field Development and MD Simulations of Poly(ethylene oxide)/LiBF4 Polymer Electrolytes
作者： Oleg Borodin , Grant D. Smith , Richard Douglas
DOI: 10.1021/JP027539Z
关键词: Quantum chemistry 、 Polarizability 、 Conductivity 、 Computational chemistry 、 Molecular dynamics 、 Ethylene oxide 、 Polymer 、 Ion 、 Chemistry 、 Oxide 、 Physical chemistry
摘要: … Therefore, we conclude that the repulsion parameters of the PEO/Li + force field are … PEO/LiI 4,5 and PEO/LiTFSI, 38 indicating that both force fields (MB and TB) reasonably reproduce …
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