离子液体电解液的模拟计算方法及应用

Simulation calculation method and application of ionic liquid electrolyte

电解液作为电化学储能系统的重要组成部分,是决定电池容量,支撑超级电容器储能、循环稳定性等特性的关键因素之一。离子液体作为一类新型软功能材料,因其高导电率、宽电化学窗口、良好的热稳定性、无显著蒸气压等特性,被广泛应用于电化学储能元件如锂电池、超级电容器等,逐步成为传统有机电解液最佳替代者之一。目前有关离子液体电解液的设计与研究大多采用实验测试法,其搜索范围大、成本高且难以从纳微水平精确获得对其动态结构、形成机理、作用机制等深刻认识。因此,本文综述了离子液体电解液在模拟计算方面的相关进展。首先根据不同的模拟尺度,介绍了用于离子液体电解液的3种模拟计算方法,并讨论了它们的优缺点。其次,按照离子液体在电解液中的不同组成部分,分别回顾了离子液体电池及超级电容器中的模拟研究现状。最后,讨论了离子液体电解液未来面临的挑战和发展方向,为电解液的模拟提供了新的研究思路。

As an important part of electrochemical energy storage system,electrolyte is one of the key factors to determine the battery capacity,support the energy storage and cycle stability of supercapacitor.As a new kind of soft functional materials,ionic liquids are widely used in electrochemical energy storage components,such as lithium batteries and supercapacitors,and gradually become one of the best substitutes for traditional organic electrolytes because of their high conductivity,wide electrochemical window,good thermal stability and no significant vapor pressure.At present,the design and research of ionic liquid electrolytes mostly use experimental test method,which has large search range,high cost,and it is difficult to accurately obtain a deep understanding of its dynamic structure,formation mechanism and action mechanism at the nano and micro level.Therefore,this review aims to summarize the related progress of ionic liquid electrolyte in simulation calculation.Firstly,according to different simulation scales,three simulation methods for ionic liquid electrolytes are introduced,and their advantages and disadvantages are discussed.Secondly,according to the different components of ionic liquid in electrolytes,the simulation research status of ionic liquid in battery and supercapacitor are reviewed respectively.Finally,the future challenges and development direction of ionic liquid electrolytes are discussed,in order to provide a new research idea for the simulation of electrolytes.