Gehrke, S;
Ray, P;
Stettner, T;
Balducci, A;
Kirchner, B;
(2021)
Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters.
ChemSusChem
, 14
(16)
pp. 3315-3324.
10.1002/cssc.202100660.
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Abstract
The large electrochemical and cycling stability of "water-in-salt" systems renders them as promising electrolytes for batteries. The impact of the addition of water on the ILs properties was already addressed in several publications. In contrast, in this contribution we focus the point of view to the changes of the water's state. 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. 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 more and more approaching a bulk-like state. While the liberational and rotational dynamics of the water become faster with increasing concentration, the translational dynamics are found to become slower. Further, all dynamics are faster if the temperature increases. The trends of these findings are in line with the experimental measured conductivities.
| Type: | Article |
|---|---|
| Title: | Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters |
| Location: | Germany |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/cssc.202100660 |
| Publisher version: | https://doi.org/10.1002/cssc.202100660 |
| Language: | English |
| Additional information: | Copyright © 2021 The Authors. ChemSusChem published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | Protic ionic liquids molecular dynamics simulations solvent effects water solvent separated ion pair |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10130557 |
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