Institute for Frontier Materials, Deakin University, Burwood Campus, Burwood, VIC 3125, Australia.
J Chem Phys. 2018 May 21;148(19):193813. doi: 10.1063/1.5016460.
Ionic liquid electrolytes with high alkali salt concentrations have displayed some excellent electrochemical properties, thus opening up the field for further improvements to liquid electrolytes for lithium or sodium batteries. Fundamental computational investigations into these high concentration systems are required in order to gain a better understanding of these systems, yet they remain lacking. Small phosphonium-based ionic liquids with high concentrations of alkali metal ions have recently shown many promising results in experimental studies, thereby prompting us to conduct further theoretical exploration of these materials. Here, we conducted a molecular dynamics simulation on four small phosphonium-based ionic liquids with 50 mol. % LiFSI salt, focusing on the effect of cation structure on local structuring and ion diffusional and rotational dynamics-which are closely related to the electrochemical properties of these materials.
高浓度碱金属盐的离子液体具有优异的电化学性能，为进一步改善锂或钠电池的液体电解质开辟了道路。为了更好地理解这些体系，需要对这些高浓度体系进行基础的计算研究，但目前这方面的研究还很缺乏。最近，高浓度碱金属离子的小膦基离子液体在实验研究中表现出许多有前景的结果，促使我们对这些材料进行进一步的理论探索。在这里，我们对四种具有 50mol%LiFSI 盐的小膦基离子液体进行了分子动力学模拟，重点研究了阳离子结构对局部结构以及离子扩散和旋转动力学的影响，这与这些材料的电化学性能密切相关。
