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5 MD在电解液中的应用：(a) MD捕获得到的不同锂盐浓度下的模型图[31]；(b) 离子液体电解液([C n mim][TFSI]和[C n mim][FSI], n = 2, 4)的密度和黏度与LiTFSI浓度的关系[31]；(c) 有机溶剂电解液和离子液体电解液的电导率曲线[32]；(d) [P13][OTf]-Li2S8 和[P13][TFSI]-Li2S8 中Li--S82- 和Li+-anions的质心RDF及配位数曲线[33]

Fig. 5 Application of MD in electrolyte (a) Snapshots of different lithium concentrations from MD[31]; (b) Density and viscosity vs. concentration of LiTFSI for all ionic liquid electrolytes ([C n mim][TFSI] and [C n mim][FSI], n = 2, 4)[31]; (c) Conductivity of organic solvent electrolyte and ionic liquid electrolyte[32]; (d) Center-of-mass RDFs and coordination number curves of Li+-S82- and Li+-anions for [P13][OTf]-Li2S8and [P13][TFSI]-Li2S8 systems[33]