Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters.

ABSTRACT: The large electrochemical and cycling stability of "water-in-salt" systems have rendered promising prospective electrolytes for batteries. The impact of addition of water on the properties of ionic liquids has already been addressed in several publications. In this contribution, we focus on the changes in the state of water. Therefore, we investigated the protic ionic liquid N-butyl-pyrrolidinium bis(trifluoromethanesulfonyl)imide with varying water content at different temperatures with the aid of molecular dynamics simulations. It is revealed that at very low concentrations, the water is well dispersed and best characterized as shared solvent molecules. At higher concentrations, the water forms larger aggregates and is increasingly approaching a bulk-like state. While the librational and

SUBMITTER: Gehrke S 

PROVIDER: S-EPMC8456901 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature