Energy storage is of the utmost importance to stabilize power grids relying on intermittent renewable energy sources. A promising alternative to current commercial energy storage devices is based on a new class of electrolytes, namely ionic liquids. The aim of this project is to explore and optimize ionic liquid energy storage technologies through molecular dynamics (MD) simulations.
We performed bulk simulations of the ionic liquid [BMIM+][BF4-] and determined the diffusion coefficients of the ions, radial distribution functions, and the 3D distribution of anions around the cations. We also performed simulations for the calculation of the surface tension of the ionic liquid. In addition, we performed simulations of the ionic liquid confined between two copper electrodes on which we imposed both fixed charges and a constant potential. The number densities of these systems were calculated. We are also looking at simpler electrolytes confined between electrodes in order to compare our results with DFT calculations.
MD simulation of [BMIM+][BF4-] confined between copper electrodes on which a constant potential of 0 V is applied: (a) structure of the ionic liquid, (b) number densities of the ions and (c) snapshot of the simulations