https://doi.org/10.1140/epje/s10189-023-00365-9
Regular Article – Flowing Matter
Anomalous diffusion of lithium-anion clusters in ionic liquids
1
Department of Physics, Gyeongsang National University, Jinjudae-ro 501, 52828, Jinju, Gyeongsangnam-do, Republic of Korea
2
School of Chemical and Biological Engineering, Seoul National University, 1, Gwanak-ro, 08826, Gwanak-gu, Seoul, Republic of Korea
d
wblee@snu.ac.kr
e
ysjho@gnu.ac.kr
Received:
30
May
2023
Accepted:
12
October
2023
Published online:
2
November
2023
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics simulations to mimic the kinetics of lithium ions in ILs using [N-methyl-N-propylpyrrolidium (pyr
)][bis(trifluoromethanesulfonyl)imide (Ntf
)] with added LiNtf salt. And we analyzed their transport, developing a two-state model and comparing it to the machine learning-identified states. The transport of lithium ions involves local shell exchanges of the Ntf in the medium. We calculated train size distributions over various time scales. The train size distribution decays as a power law, representing non-Poissonian bursty shell exchanges. We analyzed the non-Poissonian processes of lithium ions transport as a two-state (soft and hard) model. We analytically calculated the transition probability of the two-state model, which fits well to the lifetime autocorrelation functions of LiNtf shells. To identify two states, we introduced the graph neutral network incorporating local molecular structure. The results reveal that the shell-soft state mainly contributes to the transport of the lithium ions, and their contribution is more important in low temperatures. Hence, it is the key for enhanced lithium ion transport to increase the fraction of the shell-soft state.
Festschrift in honor of Philip (Fyl) Pincus. Guest editors: Jean-Marc Di Meglio, David Andelman, Cyrus R. Safinya Dedication: “We dedicate this article to Fyl Pincus, our lifelong mentor and a pioneer in the field of soft matter. His research, leadership, and guidance have inspired many scientists, including us.”.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epje/s10189-023-00365-9.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
