POS10-0218
Ion Transport Mechanisms in Polymer Electrolytes Confined within Covalent Organic Framework Nanochannels
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Sep 30, 2026
08:30 - 09:30
Room 301 (Grand Ballroom)
Session Chairs
Heesuk KIM
Jinhye BAE
Presenter(s)
Jaebeom Jang (Dongeui University)
Co-Author(s)
Abstract
Polymer electrolytes are promising candidates to replace liquid electrolytes because of their high mechanical and chemical stability, reduced risk of leakage and ignition, and potential for improved electrode interface stability and miniaturization. Nevertheless, because Li+ transport in these electrolytes primarily relies on the segmental motion of polymer chains, both ionic conductivity and Li+ mobility remain limited at room temperature. To address these issues, covalent organic frameworks (COFs) have been integrated as filaments to improve Li+ transport and the electrochemical performance of composite electrolytes. However, Li+ migration is affected by factors such as polymer segmental motion, pore confinement, and the local coordination environment. Consequently, the precise mechanisms remain poorly understood, and current design strategies largely rely on empirical methods.
To close this gap, the energy barrier for Li+ transport between the main components was assessed. Subsequently, Li+ behavior under an electric field was analyzed statistically through non-equilibrium molecular dynamics (NEMD) simulations. These simulations examined the coordination environment, residence time, and Li+ displacement to determine how each local environment influences Li+ transport, thereby providing a basis for designing COF-polymer electrolytes. This study establishes mechanistic guidelines for the design of COF–polymer composite electrolytes that exhibit enhanced Li⁺ transport. The findings are anticipated to facilitate the advancement of next-generation polymer electrolytes with superior ionic mobility and electrochemical stability.
To close this gap, the energy barrier for Li+ transport between the main components was assessed. Subsequently, Li+ behavior under an electric field was analyzed statistically through non-equilibrium molecular dynamics (NEMD) simulations. These simulations examined the coordination environment, residence time, and Li+ displacement to determine how each local environment influences Li+ transport, thereby providing a basis for designing COF-polymer electrolytes. This study establishes mechanistic guidelines for the design of COF–polymer composite electrolytes that exhibit enhanced Li⁺ transport. The findings are anticipated to facilitate the advancement of next-generation polymer electrolytes with superior ionic mobility and electrochemical stability.
