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PreprintCC BYChemRxiv

Transport and mechanical properties of pseudo-zwitterionic polymer electrolytes from non-equilibrium molecular dynamics simulations

  • Jichen Li1
  • Gabriele Lingua2
  • Movaffaq Kateb1
  • Kristina Edström1
  • Nerea Casado2,3
  • Daniel Brandell1
  • Chao Zhang1,4,5
5 affiliations
  1. 1Department of Chemistry-Ångström Laboratory, Uppsala University, Lägerhyddsvägen 1, P. O. Box 538, Uppsala, Sweden, 75121
  2. 2POLYMAT, University of the Basque Country, Avenida Tolosa 72, Donostia-San Sebastián, Spain
  3. 3IKERBASQUE, Basque Foundation for Science, Plaza Euskadi 5, Bilbao, Spain, 48009
  4. 4Wallenberg Initiative Materials Science for Sustainability
  5. 5Uppsala University
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Abstract

Pseudo-zwitterionic polymer electrolytes (PZPEs) are promising multifunctional copolymers for solid-state batteries, where efficient ion transport must be balanced against mechanical robustness. Here, we used non-equilibrium molecular dynamics (NEMD) simulations to determine how polymer composition, LiTFSI concentration, and copolymer sequence govern coupled transport and mechanical properties in MIL:PEGMbased PZPEs. A calibrated field-driven NEMD protocol enables ionic conductivity to be obtained within a few nanoseconds while preserving the equilibrium salt-concentration dependence. It is found that Li+ self-diffusion decreases with increasing salt concentration in PEGM-rich systems but can increase in MIL-rich systems, accompanied by a shift toward TFSI− rich coordination. Onsager analysis further shows that cation–anion correlations strongly influence electrophoretic mobility. The resulting conductivity–modulus maps reveal a clear trade-off: PEGM-rich systems are more conductive but softer, whereas MIL-rich systems are stiffer but less conductive. NEMD simulations suggest that salt concentration and copolymer sequence provide additional handles for tuning this balance.

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Cite

BibTeXRIS
BibTeX
@misc{li2026transport,
  title = {{Transport and mechanical properties of pseudo-zwitterionic polymer electrolytes from non-equilibrium molecular dynamics simulations}},
  author = {Jichen Li and Gabriele Lingua and Movaffaq Kateb and Kristina Edström and Nerea Casado and Daniel Brandell and Chao Zhang},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15009238/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009238/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Transport and mechanical properties of pseudo-zwitterionic polymer electrolytes from non-equilibrium molecular dynamics simulations
AU  - Jichen Li
AU  - Gabriele Lingua
AU  - Movaffaq Kateb
AU  - Kristina Edström
AU  - Nerea Casado
AU  - Daniel Brandell
AU  - Chao Zhang
PY  - 2026
DA  - 2026/09/22
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009238/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009238/v1
AB  - Pseudo-zwitterionic polymer electrolytes (PZPEs) are promising multifunctional copolymers for solid-state batteries, where efficient ion transport must be balanced against mechanical robustness. Here, we used non-equilibrium molecular dynamics (NEMD) simulations to determine how polymer composition, LiTFSI concentration, and copolymer sequence govern coupled transport and mechanical properties in MIL:PEGMbased PZPEs. A calibrated field-driven NEMD protocol enables ionic conductivity to be obtained within a few nanoseconds while preserving the equilibrium salt-concentration dependence. It is found that Li+ self-diffusion decreases with increasing salt concentration in PEGM-rich systems but can increase in MIL-rich systems, accompanied by a shift toward TFSI− rich coordination. Onsager analysis further shows that cation–anion correlations strongly influence electrophoretic mobility. The resulting conductivity–modulus maps reveal a clear trade-off: PEGM-rich systems are more conductive but softer, whereas MIL-rich systems are stiffer but less conductive. NEMD simulations suggest that salt concentration and copolymer sequence provide additional handles for tuning this balance.
ER  -