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Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations

Yang, Moon Young and Merinov, Boris V. and Zybin, Sergey V. and Goddard, William A., III and Mok, Eun Kyung and Hah, Hoe Jin and Han, Hyea Eun and Choi, Young Cheol and Kim, Seung Ha (2022) Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations. Electrochemical Science Advances, 2 (2). Art. No. e2100007. ISSN 2698-5977. doi:10.1002/elsa.202100007.

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Ionic liquids (ILs) are promising electrolytes for high‐performance Li‐ion batteries (LIBs), which can significantly improve the safety and energy storage capacity. Although extensive experimental and computational studies have reported, further exploration is needed to understand the properties of IL systems, their microscopic structures and dynamics, and the behavior of Li ions in ILs. We report here results of molecular dynamics simulations as a function of electric field for Li diffusion in two IL systems, [EMIM][TFSI] and [BMIM][TFSI] doped with various concentrations of LiTFSI. We find that the migration of each individual Li ion depends largely on its micro‐environment, leading to differences by factors of up to 100 in the diffusivity. The structural and dynamical properties indicate that Li diffusion is affected significantly by the coordination and interaction with the oxygen species in the TFSI anions. Moreover, the IL cations also contribute to the Li diffusion mechanism by attenuating the Li–TFSI interaction.

Item Type:Article
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URLURL TypeDescription
Yang, Moon Young0000-0003-4436-8010
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A., III0000-0003-0097-5716
Han, Hyea Eun0000-0002-1407-644X
Additional Information:© 2021 The Authors. Electrochemical Science Advances published by Wiley‐VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. Issue Online: 05 April 2022; Version of Record online: 05 May 2021; Manuscript accepted: 07 April 2021; Manuscript revised: 22 March 2021; Manuscript received: 10 January 2021. This work was initiated by a research grant from LG Chem. It was completed with support provided by InnoHK. We used the Extreme Science and Engineering Discovery Environment (XSEDE) system, which is supported by National Science Foundation, grant ACI‐1548562. Data available on request from the authors.
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Subject Keywords:battery; ion diffusion; ionic liquids; mobility
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Issue or Number:2
Record Number:CaltechAUTHORS:20210513-095246853
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Official Citation:Yang, M. Y., Merinov, B. V., Zybin, S. V., Goddard, W. A., Mok, E. K., Hah, H. J., Han, H. E., Choi, Y. C., Kim, S. H.. Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations. Electrochem Sci Adv. 2022; 2:e2100007.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109110
Deposited By: Tony Diaz
Deposited On:13 May 2021 18:22
Last Modified:23 Apr 2022 04:43

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