期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 124, 期 37, 页码 8124-8131出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.0c05108
关键词
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资金
- European Research Council (ERC) [771777]
- Swedish National Strategic e-Science program eSSENCE
- European Research Council (ERC) [771777] Funding Source: European Research Council (ERC)
We herein report an all-atom molecular dynamics study on the role of solvent polarity for Li+ diffusion in polymer electrolytes using PEO-LiTFSI (poly(ethylene oxide)-lithium bis(trifluoromethane)sulfonimide) as a model system. By separating the effect of T-g and the effect of solvent polarity in our simulations, we show that the maximum in the diffusion coefficient of Li+ with respect to the dielectric constant of polymer solvent epsilon(p) is due to transitions in the transport mechanism. In particular, it is found that the frequent interchain hopping involves the coordination of both PEO and TFSI. This optimal solvating ability of PEO at an intermediate value of epsilon(p) leads to the fast ion conduction. These findings highlight the synergetic effect of solvent polarity and bond polarity on Li-ion diffusion in solid polymer electrolytes.
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