环氧乙烷
分子动力学
化学
极化率
离子
扩散
电解质
无定形固体
环氧丙烷
氧化物
化学物理
电导率
分子
高分子化学
物理化学
聚合物
锂(药物)
计算化学
结晶学
热力学
有机化学
物理
共聚物
医学
电极
内分泌学
作者
Oleg Borodin,Grant D. Smith
出处
期刊:Macromolecules
[American Chemical Society]
日期:2006-01-19
卷期号:39 (4): 1620-1629
被引量:426
摘要
The mechanisms of lithium cation (Li+) and bis(trifluoromethane)sulfonamide anion (TFSI-) transport in poly(ethylene oxide) (PEO, Mw = 2380) melts were examined using molecular dynamics (MD) simulations over a wide range of salt concentrations and temperatures. MD simulations using a quantum-chemistry-based many-body polarizable force field yielded ion self-diffusion coefficients, electrolyte conductivity, ion aggregation, and the coordination environment of Li+ in good agreement with experiment. Lithium transport was found to arise from a combination of the subdiffusive Li+ motion along PEO chains, motion together with PEO segments and intersegmental Li+ hops from one PEO segment to another. The rate of intersegmental hops was found to correlate well with times at which Li+ motion crosses over from subdiffusive to diffusive behavior. The contribution of Li+ motion along PEO chains to the total Li+ transport was found to be approximately equal to the contribution from Li+ moving together with PEO segments. Diffusion of both Li+ and TFSI- was found to be strongly coupled to PEO ether oxygen atom displacements and PEO conformational dynamics.
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