短链多硫化物在离子液体中聚集行为的分子动力学模拟
Molecular dynamics simulations of short-chain lithium polysulfides clustering in ionic liquids
(a) [PP13][OTf]-Li2S (b) [PP13][TFSI]-Li2S (c) [PP13][OTf]-Li2S2 (d) [PP13][TFSI]-Li2S2
短链多硫化物在离子液体中聚集行为的分子动力学模拟 |
| 胡天媛, 王艳磊, 霍锋, 何宏艳 |
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Molecular dynamics simulations of short-chain lithium polysulfides clustering in ionic liquids |
| Tianyuan HU, Yanlei WANG, Feng HUO, Hongyan HE |
| 图3 离子对与短链多硫化物作用的最优构型[B3LYP/6-311+g(d,p)水平上](单位：0.1 nm) (a) [PP13][OTf]-Li2S (b) [PP13][TFSI]-Li2S (c) [PP13][OTf]-Li2S2 (d) [PP13][TFSI]-Li2S2 |
| Fig.3 Structures of ion pairs and Li2S/Li2S2 optimized at B3LYP/6-311+g(d,p) level (unit: 0.1 nm) |
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