The ionic liquid-based electrolytes during their charging process: Movable endpoints of overscreening effect near the electrode interface

Abstract

HypothesisAdding solvents to ionic liquids (ILs) can lead to the suppression of the overscreening effect near an electrode interface. Also, this suppression can be observed in neat ILs by elongating the length of the nonpolar chains on their ions. Most neat ILs, unlike the ideal model, do not exhibit a crowding effect in experiments. Through molecular dynamics (MD) simulations, researchers can model and analyze these systems in order to understand them. SimulationsIn this study, the dynamic change near the electrode interface of ILs-based electrolytes was investigated using MD simulations. The phenomena observed in MD simulations are generally understandable because factors can attenuate charge densities calculated from these simulations. FindingsThe study findings reveal that both the solvents or nonpolar chains contributed to the formation of nonpolar domains. Also, the microscopic mechanisms and influences of these nonpolar domains were clearly identified. The results are important for real life applications. Some ions form a “point to surface” layer near the electrode of neat ILs. When ILs contain long nonpolar chains, they can suppress the crowding effect through self-assembly behavior. However, when they do not have any chains or short nonpolar chains, it can be difficult to stop the overscreening effect. This means it can become challenging to begin the next stage of the crowding effect.