Molecular Dynamics Modelling of Block-Copolymer Electrolytes with High t Values

Kasemägi, H.; Ollikainen, M.; Brandell, D.; Aabloo, A. (2015). Molecular Dynamics Modelling of Block-Copolymer Electrolytes with High t Values. Electrochimica Acta, 175, 47−54.10.1016/j.electacta.2015.04.027.
ajakirjaartikkel
Kasemägi, H.; Ollikainen, M.; Brandell, D.; Aabloo, A.
  • Inglise
Electrochimica Acta
0013-4686
175
2015
4754
Ilmunud
1.1. Teadusartiklid, mis on kajastatud Web of Science andmebaasides Science Citation Index Expanded, Social Sciences Citation Index, Arts & Humanities Citation Index ja/või andmebaasis Scopus (v.a. kogumikud)
WOS

Viited terviktekstile

dx.doi.org/10.1016/j.electacta.2015.04.027

Seotud asutused

University of Tartu; Angstrom Laboratory

Lisainfo

Article © 2015 Elsevier Ltd. All rights reserved. Molecular Dynamics simulations of the BAB type triblock copolymer lithium poly[(4-styrenesulfonyl) (trifluoromethylenesulfonyl) imide)]-block-poly(ethylene oxide)-block-lithium poly[(4-stryrenesylfonyl) (trifluoromethanesulfonyl) imide] (P(STFSILi)-b-PEO-b-P(STFSILi)) were carried out for different simulation temperatures and B-block lengths. By covalently binding the anion to the polymer backbone, it is immobilised and the cation transference number thereby raised significantly. It was found that the Li-ion diffusion decreases exponentially with growth of the B-block length. The poly(ethylene oxide) matrix dissolves Li-ions already during the equilibration stage of the simulation, and no Li-ion diffusion pathways were identified along the STFSI branches, which significantly influence the transport properties of the material.
Block-copolymer | Li-diffusion | Molecular Dynamics simulations | Polymer electrolyte | transport number