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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 (2021) Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations. Electrochemical Science Advances . ISSN 2698-5977. doi:10.1002/elsa.202100007. (In Press) https://resolver.caltech.edu/CaltechAUTHORS:20210513-095246853

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Abstract

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
Related URLs:
URLURL TypeDescription
https://doi.org/10.1002/elsa.202100007DOIArticle
ORCID:
AuthorORCID
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A., III0000-0003-0097-5716
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. 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.
Funders:
Funding AgencyGrant Number
LG ChemUNSPECIFIED
InnoHKUNSPECIFIED
NSFACI‐1548562
Subject Keywords:battery; ion diffusion; ionic liquids; mobility
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1416
DOI:10.1002/elsa.202100007
Record Number:CaltechAUTHORS:20210513-095246853
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210513-095246853
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. 2021; e2100007. https://doi.org/10.1002/elsa.202100007
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109110
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:13 May 2021 18:22
Last Modified:06 Jun 2021 01:06

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