Structural and Transport Properties of Novel High-Transference Number Electrolytes Based on Perfluoropolyether-block-Poly(ethylene oxide) for Application in Lithium-Ion Batteries: A Molecular Dynamics Simulation Study

• Published in: Macromolecules Vol. 55; no. 23; pp. 10556 - 10575
• Main Authors: Molashahi, Maryam, Modarress, Hamid, Nasernejad, Bahram, Amjad-Iranagh, Sepideh, Ghalami Choobar, Behnam
• Format: Journal Article
• Language: English
• Published: American Chemical Society 13-12-2022
• ISSN: 0024-9297; 1520-5835
• DOI: 10.1021/acs.macromol.2c01419

Structural and transport properties of a newly designed high-transference number electrolyte (HTNE) system consisting of perfluoropolyether-block-poly­(ethylene oxide) (PFPE-PEO; PFPEE10-Diol) as the solvent in a mixture with the lithium salt bis­(trifluoromethanesulfonyl)­imide (LiTFSI) for application in lithium-ion batteries (LIBs) are studied by molecular dynamics (MD) simulation. The obtained results indicate a correlation between the transference number (t +) and ionic conductivity (σ) of Li+. Therefore, an effective ionic conductivity parameter (σt +) is introduced to treat the transport properties of the electrolyte system. Analysis of the results leads to the conclusion that at a high temperature (423 K) and a salt (LiTFSI) concentration of 0.89 M, the studied HTNE system (PFPEE10) would show the highest performance, especially more efficient charge transfer, if employed as an electrolyte, in the LIB operation.