Combining Molecular Simulations with Modern Experiments to Design Ionic Liquid-Based Battery Electrolytes

Ionic liquids and their crystalline phases (organic ionic plastic crystal (OIPC)) represent two types of liquid and solid electrolytes that have attracted great interest in recent years to develop the next generation of batteries. In this chapter, we will showcase how to combine molecular simulations with different experimental techniques to understand the ionic liquid electrolyte behaviour both in the bulk phase and at the electrode interface, in order to design the optimal IL chemistry for battery applications. These investigations help to clarify the important knowledge of electrolytes including ion-ion coordination, ion transport model in OIPC, interfacial nanostructures of ionic liquids, and the formation of solid electrolyte interfaces, which can be used to study a wide range of electrolyte materials.