Selective cation depletion from an ionic liquid droplet under an electric field

Abstract

We conducted MD simulation to investigate the general electrohydrodynamic behavior of droplets of imidazolium-based ionic liquids composed of 1-ethyl-3-methylimidazolium (EMIM) anion and either his(trifluoromethylsulfonyl)imide (NTf2) or ethylsulfate (ES) cation. The cation depletion phenomena observed in the previous work [J.Phys. Chem. Lett. 5 3021 (2014)] is analyzed in detail to clarify its mechanism. Shape deformation due to electric stress and the ion distributions inside the droplet are calculated with 200 ion pairs and the intermolecular interactions between ions are directly analyzed. Together with an analytical interpretation of the conducting droplet in an electric field, we show that the MD simulation successfully explains the mechanism of selective ion depletion of an ionic liquid droplet in an electric field, and the retreating motion of the droplet observed by experiments. (C) 2017 Elsevier B.V. All rights reserved.