Ionic liquids at charged surfaces: Insight from molecular simulations

Understanding of molecular level structure and mechanisms of the formation of electric double layers in realistic ionic liquid-based electrolytes on charged electrode surfaces is one of scientifically and technologically key areas that have attracted a lot of attention over the last decade. Extensive experimental, theoretical, and modeling studies have been dedicated to this challenging topic in order to establish fundamental correlations between the details of molecular structure of electrolyte and the properties of the electric double layers (EDL) forming on various electrodes. While great progress has been made in advancing our understanding of EDL properties and their influence on the performance of supercapacitors, batteries, and other energy storage devices, there are still a number of challenges and controversies that have not been resolved. In this manuscript, we demonstrate how atomistic molecular dynamics simulations provide a powerful tool for dealing with these challenges and can facilitate the design of novel materials for advancing energy storage technologies.