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4 AIMD在电解液中的应用:(a)~(c) AIMD模拟Li原子的扩散轨迹[25](d)AIMDMD得到的Na+/Li+[TFSI]-RDF及配位数曲线[26](e) Na+[TFSI]-Li+[TFSI]- 电解液的电导率曲线[26](f) NiO表面钠化和锂化模型[27](g) 钠化和锂化的反应机理[27]
Fig.4 Application of AIMD in electrolyte (a)-(c) Diffusion trajectories of Li atoms in AIMD[25]; (d) radial distribution function between Na+/Li+ and [Tf2N]-, from AIMD and MD[26]; (e) conductivity of ionic liquid electrolyte containing Na+[Tf2N]- and Li+[Tf2N]-[26]; (f) snapshots of sodiated and lithiated NiO surfaces[27]; (g) schematic cartoons showing different reaction modes between sodiation and lithiation[27]