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A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study

Ye, Benjamin Bobin and Wang, Zhen-Gang (2022) A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study. Physical Chemistry Chemical Physics, 24 (19). pp. 11573-11584. ISSN 1463-9076. doi:10.1039/d2cp00166g. https://resolver.caltech.edu/CaltechAUTHORS:20220520-388214000

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Abstract

Recent mean-field theories predict that room-temperature ionic liquid (RTIL) electric double-layer capacitors (EDLCs) undergo a spontaneous surface charge separation (SSCS) with no applied potential. In this study, we construct a coarse-grained molecular model that corresponds to the mean-field models to directly simulate the behavior of RTILs without invoking mean-field approximations. In addition to observing the SSCS transition, we highlight the importance of the image charge interactions and explore the enhanced in-plane ordering on the electrodes, two effects not accounted for by the mean-field theories. By calculating and comparing the differential capacitance for RTILs confined between perfectly conducting and non-metal electrodes, we show that the image charge interactions drastically improve the energy storage properties of RTIL EDLCs.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1039/D2CP00166GDOIArticle
https://www.rsc.org/suppdata/d2/cp/d2cp00166g/d2cp00166g1.pdfPublisherSupporting Information
ORCID:
AuthorORCID
Ye, Benjamin Bobin0000-0003-0253-6311
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© the Owner Societies 2022. Received 11th January 2022, Accepted 27th April 2022. We thank Edmond Tingtao Zhou for helpful discussions. This work is supported in part by funding from the Hong Kong Quantum AI Lab Ltd. There are no conflicts to declare.
Funders:
Funding AgencyGrant Number
Hong Kong Quantum AI Lab Ltd.UNSPECIFIED
Issue or Number:19
DOI:10.1039/d2cp00166g
Record Number:CaltechAUTHORS:20220520-388214000
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220520-388214000
Official Citation:A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study. Phys. Chem. Chem. Phys., 2022, 24, 11573-11584; DOI: 10.1039/d2cp00166g
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114835
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:23 May 2022 17:07
Last Modified:23 May 2022 17:07

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