Schwetlick, Constantin and Schammer, Max and Horstmann, Birger and Latz, Arnulf (2022) Modelling Solvation behaviour in highly concentrated Electrolytes. Bunsen-Tagung 2022, 2022-09-07 - 2022-09-09, Gießen.
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Abstract
Modelling of electrochemical systems supports designing improved chemistries for battery applications [1]. Electrolytes play an important role for the performance of batteries. As such, highly concentrated electrolytes constitute promising materials. However, due to their complexity, they are difficult to model. Here, we present a continuum transport theory for these materials, which incorporates solvation effects. Recently, Dreyer et al. [2] presented an electrolyte model which includes solvation effects. Their approach is based on modified statistics, which leads to an excess chemical potential. However, their model is limited to dilute solutions and fixes the number of solvent molecules bound to each ion. Our focus lies on the behaviour near electrified interfaces, i.e., the electrochemical double layer (EDL). To address this goal, we modify the transport theory for highly correlated electrolytes [3,4], which was recently proposed by our group. This description is based on modelling the free energy of the system. To incorporate solvation effects, we supplement it by an additional interaction energy which accounts for the correct mixing entropy due to modified statistics. The theory is based on two novel parameters – the maximum number of solvent molecules binding to a single ion, and the binding energy. We supplement our analytic discussion by numerical simulations. The results show that solvation effects have a significant influence on the EDL-structure of ILs. This work was funded by the Deutsche Forschungsgemeinschaft (DFG) under Germany´s Excellence Strategy – EXC 2154 – Project number 390874152. Literature 1. Armand, M. ; Tarascon, J.-M. Nature 2008 451, 652. 2. Dreyer, W. et al Electrochem. Comm. 2014, 43, 75-78. 3. Schammer, M. et al J. Electrochem. Soc. 2021, 168, 026511. 4. Schammer, M. et al ArXiv.org 2021 arXiv:2112.11511.
Item URL in elib: | https://elib.dlr.de/192645/ | ||||||||||||||||||||
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Document Type: | Conference or Workshop Item (Speech) | ||||||||||||||||||||
Title: | Modelling Solvation behaviour in highly concentrated Electrolytes | ||||||||||||||||||||
Authors: |
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Date: | 2022 | ||||||||||||||||||||
Refereed publication: | Yes | ||||||||||||||||||||
Open Access: | Yes | ||||||||||||||||||||
Gold Open Access: | No | ||||||||||||||||||||
In SCOPUS: | No | ||||||||||||||||||||
In ISI Web of Science: | No | ||||||||||||||||||||
Status: | Published | ||||||||||||||||||||
Keywords: | ionic liquids, electrolytes, batteries, solvation | ||||||||||||||||||||
Event Title: | Bunsen-Tagung 2022 | ||||||||||||||||||||
Event Location: | Gießen | ||||||||||||||||||||
Event Type: | international Conference | ||||||||||||||||||||
Event Start Date: | 7 September 2022 | ||||||||||||||||||||
Event End Date: | 9 September 2022 | ||||||||||||||||||||
HGF - Research field: | Aeronautics, Space and Transport | ||||||||||||||||||||
HGF - Program: | Transport | ||||||||||||||||||||
HGF - Program Themes: | Transport System | ||||||||||||||||||||
DLR - Research area: | Transport | ||||||||||||||||||||
DLR - Program: | V VS - Verkehrssystem | ||||||||||||||||||||
DLR - Research theme (Project): | V - Energie und Verkehr (old) | ||||||||||||||||||||
Location: | Ulm | ||||||||||||||||||||
Institutes and Institutions: | Institute of Engineering Thermodynamics > Computational Electrochemistry | ||||||||||||||||||||
Deposited By: | Schammer, Max | ||||||||||||||||||||
Deposited On: | 05 Jan 2023 14:58 | ||||||||||||||||||||
Last Modified: | 12 Jul 2024 09:44 |
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