The behavior of forming layers near the electrode surface is an important topic for the energy storage with ionic liquid (IL) electrolytes. Here, molecular dynamics (MD) simulations were used to study the behavior of surface active ionic liquid (SAIL) electrolytes near positive electrodes. With the increase of electrode surface charge density, a V-type conformation of the anion [AOT]− for energy storage was shown. The V conformation is easier to replace the latent voids, which is like wedging ions into the layer near the electrodes. Meanwhile, after a rapid charge/discharge circle, there would be more V-type anions appearing in this optimized electrolyte. It is a significant point for the mechanism of nanoscale and microscale energy storage, which provides a theoretical basis for the optimization of efficient IL electrolytes and the design of related experimental research.

During the discharging process, two-stage characteristics could be found near the negative electrode; it can be applied to optimize design concepts and boost the development of IL-based electrolytes.

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