Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters.
electrolytes
hydrogen bonds
ionic liquids
molecular dynamics
water-in-salt
Journal
ChemSusChem
ISSN: 1864-564X
Titre abrégé: ChemSusChem
Pays: Germany
ID NLM: 101319536
Informations de publication
Date de publication:
23 Aug 2021
23 Aug 2021
Historique:
revised:
21
06
2021
received:
30
03
2021
pubmed:
26
6
2021
medline:
26
6
2021
entrez:
25
6
2021
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 34169663
doi: 10.1002/cssc.202100660
pmc: PMC8456901
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
3315-3324Subventions
Organisme : Deutsche Forschungsgemeinschaft
ID : SPP 1708 KI768/15-1
Organisme : BMBF
ID : LuCaMag 03EK3051A
Informations de copyright
© 2021 The Authors. ChemSusChem published by Wiley-VCH GmbH.
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