Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations
Journal article
Roy, T., Goel, S., Costa, L., Titirici, M., Offer, G., Marinescu, M. and Wang, H. (2023). Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations. The Journal of Chemical Physics. 159 (24). https://doi.org/10.1063/5.0166976
Authors | Roy, T., Goel, S., Costa, L., Titirici, M., Offer, G., Marinescu, M. and Wang, H. |
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Abstract | Electrochemical Double Layer Capacitors (EDLCs) with ionic liquid electrolytes outperform conventional ones using aqueous and organic electrolytes in energy density and safety. However, understanding the electrochemical behaviors of ionic liquid electrolytes under compressive/tensile strain is essential for the design of flexible EDLCs as well as normal EDLCs, which are subject to external forces during assembly. Despite many experimental studies, the compression/stretching effects on the performance of ionic liquid EDLCs remain inconclusive and controversial. In addition, there is hardly any evidence of prior theoretical work done in this area, which makes the literature on this topic scarce. Herein, for the first time, we developed an atomistic model to study the processes underlying the electrochemical behaviors of ionic liquids in an EDLC under strain. Constant potential non-equilibrium molecular dynamics simulations are conducted for EMIM BF4 placed between two graphene walls as electrodes. Compared to zero strain, low compression of the EDLC resulted in compromised performance as the electrode charge density dropped by 29%, and the performance reduction deteriorated significantly with a further increase in compression. In contrast, stretching is found to enhance the performance by increasing the charge storage in the electrodes by 7%. The performance changes with compression and stretching are due to changes in the double-layer structure. In addition, an increase in the value of the applied potential during the application of strain leads to capacity retention with compression revealed by the newly performed simulations. |
Keywords | Physical and Theoretical Chemistry; General Physics and Astronomy |
Year | 2023 |
Journal | The Journal of Chemical Physics |
Journal citation | 159 (24) |
Publisher | AIP Publishing |
ISSN | 0021-9606 |
1089-7690 | |
Digital Object Identifier (DOI) | https://doi.org/10.1063/5.0166976 |
Funder/Client | Innovate UK |
Science and Engineering Research Board | |
UKRI | |
Royal Society | |
British Council | |
Universidade Federal Fluminense | |
Imperial College London | |
London South Bank University | |
University of Bristol | |
Shiv Nadar Foundation | |
Indian Institute of Technology Guwahati | |
Publication dates | |
Online | 27 Dec 2023 |
28 Dec 2023 | |
Publication process dates | |
Accepted | 24 Nov 2023 |
Deposited | 29 Jan 2024 |
Accepted author manuscript | License File Access Level Open |
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https://openresearch.lsbu.ac.uk/item/96328
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