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Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations
Abstract
The mechanisms of lithium cation (Li + ) and bis(trifluoromethane)sulfonamide anion (TFSI - ) transport in poly(ethylene oxide) (PEO, M w = 2380) melts were examined using molecular dynamics (MD) simulations over a wide range of salt concentrations and temperatures. MD simulations using a quantum-chemistry-based many-body polarizable force field yielded ion self-diffusion coefficients, electrolyte conductivity, ion aggregation, and the coordination environment of Li + in good agreement with experiment. Lithium transport was found to arise from a combination of the subdiffusive Li + motion along PEO chains, motion together with PEO segments and intersegmental Li + hops from one PEO segment to another. The rate of intersegmental hops was found to correlate well with times at which Li + motion crosses over from subdiffusive to diffusive behavior. The contribution of Li + motion along PEO chains to the total Li + transport was found to be approximately equal to the contribution from Li + moving together with PEO segments. Diffusion of both Li + and TFSI - was found to be strongly coupled to PEO ether oxygen atom displacements and PEO conformational dynamics.
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Cited by
Lithium battery chemistries enabled by solid-state electrolytes
Manthiram, A., Yu, X., & Wang, S. (2017) · Nature Reviews Materials · doi:10.1038/natrevmats.2016.103 · Cited by 4,689
Designing solid-state electrolytes for safe, energy-dense batteries
Zhao, Q., Stalin, S., Zhao, C.-Z., & Archer, L. A. (2020) · Nature Reviews Materials · doi:10.1038/s41578-019-0165-5 · Cited by 2,372
Poly(ethylene oxide)-based electrolytes for lithium-ion batteries
Xue, Z., He, D., & Xie, X. (2015) · Journal of Materials Chemistry A · doi:10.1039/c5ta03471j · Cited by 2,302
Polymer electrolytes for lithium polymer batteries
Long, L., Wang, S., Xiao, M., & Meng, Y. (2016) · Journal of Materials Chemistry A · doi:10.1039/c6ta02621d · Cited by 1,455
Hallinan, D. T., & Balsara, N. P. (2013) · Annual Review of Materials Research · doi:10.1146/annurev-matsci-071312-121705 · Cited by 853
Metadata
- Authors
- Borodin, O., & Smith, G. D.
- Venue
- Macromolecules
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-01-19
- Volume
- 39
- Issue
- 4
- Pages
- 1620-1629
- ISSN
- 0024-9297 (ISSN-L)
- 1520-5835
- OpenAlex
- W2052551423
- Cited by
- 583
- References
- 0
- FWCI
- 8.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- Borodin, O., & Smith, G. D. (2006). Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations. Macromolecules. https://doi.org/10.1021/ma052277v
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