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Article

Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries

1
Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Miyagi, Japan
2
Institute of Fluid Science, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Miyagi, Japan
3
Graduate School of Engineering, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Miyagi, Japan
*
Author to whom correspondence should be addressed.
Academic Editor: Shichun Mu
Micromachines 2021, 12(9), 1012; https://doi.org/10.3390/mi12091012
Received: 26 May 2021 / Revised: 30 July 2021 / Accepted: 5 August 2021 / Published: 26 August 2021
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxide (PEO) and poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), were used as the electrolyte materials, and the effects of salt concentrations and polymer types on the ion transport properties were explored. The size and number of LiTFSI clusters were found to increase with increasing salt concentrations, leading to a decrease in ion diffusivity at high salt concentrations. The Li-ion transport mechanisms were further analyzed by calculating the inter/intra-hopping rate and distance at various ion concentrations in PEO and P(2EO-MO) polymers. While the balance between the rate and distance of inter-hopping was comparable for both PEO and P(2EO-MO), the intra-hopping rate and distance were found to be higher in PEO than in P(2EO-MO), leading to a higher diffusivity in PEO. The results of this study provide insights into the correlation between the nanoscopic structures of ion solvation and the dynamics of Li-ion transport in polymer electrolytes. View Full-Text
Keywords: molecular dynamics; polymer electrolyte; lithium-ion battery; salt concentration; hopping mechanism molecular dynamics; polymer electrolyte; lithium-ion battery; salt concentration; hopping mechanism
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MDPI and ACS Style

Mabuchi, T.; Nakajima, K.; Tokumasu, T. Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries. Micromachines 2021, 12, 1012. https://doi.org/10.3390/mi12091012

AMA Style

Mabuchi T, Nakajima K, Tokumasu T. Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries. Micromachines. 2021; 12(9):1012. https://doi.org/10.3390/mi12091012

Chicago/Turabian Style

Mabuchi, Takuya, Koki Nakajima, and Takashi Tokumasu. 2021. "Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries" Micromachines 12, no. 9: 1012. https://doi.org/10.3390/mi12091012

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