Journal
CHEMSUSCHEM
Volume 14, Issue 16, Pages 3315-3324Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.202100660
Keywords
molecular dynamics; ionic liquids; water-in-salt; hydrogen bonds; electrolytes
Funding
- Deutsche Forschungsgemeinschaft under the SPP 1708 project [KI768/15-1]
- BMBF under the LuCaMag project [03EK3051A]
- Projekt DEAL
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The study found that at very low concentrations, water is well dispersed and best characterized as shared solvent molecules; at higher concentrations, water forms larger aggregates and increasingly approaches a bulk-like state; the rotational and librational dynamics of water molecules become faster with increasing concentration, while translational dynamics become slower, and all dynamics are faster with higher temperature.
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 rotational dynamics of the water molecules become faster with increasing concentration, the translational dynamics are found to become slower. Further, all dynamics are found to be faster if the temperature increases. The trends of these findings are well in line with the experimental measured conductivities.
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