POS10-0231
Molecular Dynamics-Based Property Prediction and Screening of PFAS-Free Binders for Lithium-Ion Battery Cathodes
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)
Yu Sung Oh (Kyung Hee University)
Co-Author(s)
Abstract
Polyvinylidene fluoride (PVDF) and polytetrafluoroethylene (PTFE), the standard binders in lithium-ion battery cathodes, are fluoropolymers classified as per- and polyfluoroalkyl substances (PFAS), motivating the search for binder alternatives free of C–F bonds. This study employs molecular dynamics (MD) simulations to predict key physicochemical and mechanical properties of a set of PFAS-free polymer candidates, enabling computational screening prior to synthesis. Three properties are evaluated: free volume as a proxy for ionic permeability, Young's modulus as a measure of mechanical reliability, and swelling in N-methyl-2-pyrrolidone (NMP) as an indicator of interaction with the standard cathode slurry solvent. Free volume and Young's modulus are computed from equilibrated amorphous cells using the automated all-atom MD framework RadonPy, while NMP swelling is assessed from GROMACS-based polymer–solvent interface simulations via the radius of gyration. By predicting these properties and benchmarking each candidate against the incumbent binders PVDF and PTFE, the workflow narrows a broad candidate space to a tractable set for experimental validation.
