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Published May 21, 2022 | Supplemental Material
Journal Article Open

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


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.

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.

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August 22, 2023
October 23, 2023