(627h) Computational Study of Coarse-Grained Ionic Liquids at Electrified Interfaces

In the last couple of decades ionic liquids (ILs) have gained significant attention due to their unique physical and chemical properties. ILs are good candidates for battery electrolytes application due to low volatility, moderate reactivity, low flammability, and a wide liquid range than most organic solvents, thus imposing safer and higher-energy batteries. Systems of ILs have been extensively studied experimentally and computationally. For instance, the most commonly used all-atom molecular dynamics (MD) method delivers atomic-level details of IL systems for use in vast technical applications. MD method can handle systems of small length and time scale and coarse-grained (CG) simulation techniques may be used to extend all-atom computational simulations to mesoscale level. The present work is focused on studying CG ILs behavior at electrified interfaces. Selected ILs were confined between ideal graphite electrodes and density profiles for the cations and anions were calculated for various potentials. Obtained results are in close agreement with the reference all-atom MD simulations. CG systems considered in this work were at least eight times bigger than the reference all-atom systems allowing more realistic representation of the ILs at electrified interfaces. Research results represented in this work open opportunities to advance our knowledge in liquid-state batteries with modified electrodes structure for high power capacity battery development.