环氧乙烷
电解质
分子动力学
聚乙烯
聚合物
材料科学
氧化物
聚合物电解质
乙烯
化学物理
高分子化学
化学
化学工程
计算化学
物理化学
有机化学
离子电导率
共聚物
催化作用
工程类
电极
作者
Mirko Fischer,Andreas Heuer,Diddo Diddens
出处
期刊:Macromolecules
[American Chemical Society]
日期:2022-11-11
卷期号:55 (22): 10229-10242
被引量:2
标识
DOI:10.1021/acs.macromol.2c01795
摘要
We present an extensive molecular dynamics (MD) simulation study of poly(ethylene oxide) (PEO)-based densely cross-linked polymers, focusing on structural properties as well as the systems’ dynamics in the presence of lithium salt. Motivated by experimental findings for networks with short PEO strands, we employ a combination of LiTFSI (lithium bis(trifluoromethanesulfonyl)imide) and LiDFOB (lithium difluoro(oxalato)borate). Recently, it has been shown that such multisalt systems outperform classical single-salt systems [Shaji, I. Energy Storage Mater.2022, 44, 263−277]. To analyze the microscopic scenario, we employ an analytical model, originally developed for non-cross-linked polymer electrolytes or blends [Maitra, A. Phys. Rev. Lett.2007, 98, 227802 and Diddens, D. J. Electrochem. Soc.2017, 164, E3225–E3231]. Excluding very short PEO strands, the local dynamics is only slightly restricted compared to linear PEO and is not significantly dependent on the network structure. The transfer of lithium ions between PEO chains and the motion along the polymer backbone may be controlled through the employed salt.
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