离子液体电解液的模拟计算方法及应用

岳博文, 佟佳欢, 刘玉文, 霍锋

Simulation calculation method and application of ionic liquid electrolyte

Bowen YUE, Jiahuan TONG, Yuwen LIU, Feng HUO

图6 离子液体电解液([Pyr13][TFSI]/LiTFSI)中Li+ 的(a)两种溶剂化结构示意图和(b) Li+ 对电导率的贡献[37]；[Pyr13][TFSI]/MeTFSI (Me= Li+ 、Ni2+ 等)中的(c)离子团簇和(d)团簇内的结合能[38]

Fig. 6 (a) two Li+ cation solvation structures diagrammatic drawing and (b) Li+ contribution to ionic conductivity of ionic liquid electrolytes ([Pyr13][TFSI]/LiTFSI)[37]; (c) representative ion clusters from small MD simulations and (d) binding energies of ion clusters[38]