ORGS1-0252
Molecular Dynamics Investigation of PVdF-Based Binder Adsorption on Graphite Anode and NMC Cathode Surfaces Using OPLS-AA and Machine Learning Interatomic Potentials
Topic
GS1. Graduate Student Oral Session I: Colloidal and Interfacial Polymer Science
When and Where
Sep 28, 2026
16:36 - 16:48
Room 101
Session Chairs
Yoon-Ho HWANG
Jang-Hwan KIM
Hyosung AN
Presenter(s)
Wooseop HWANG (KOREA Univ)
Co-Author(s)
Abstract
Poly(vinylidene fluoride) (PVdF) has been widely used as a binder in lithium-ion battery (LIB) due to its excellent chemical stability, electrochemical inertness, and strong adhesion to electrode components. As research attention shifts toward all-solid-state batteries (ASSBs), however, new slurry-processing challenges emerge. ASSB electrode fabrication requires PVdF-based binders that are dispersible in organic solvents such as butyl butyrate (BB), rather than the conventionally used N-methyl-2-pyrrolidone (NMP). A molecular-level understanding of binder–surface interactions in these solvent environments is therefore essential for the rational design of next-generation binder systems.
In this study, molecular dynamics (MD) simulations are employed to investigate the adsorption behavior of two PVdF-based copolymers, PVdF-TFE and PVdF-HFP, dissolved in BB solvent, on both graphite anode and NMC cathode surfaces. For the anode, all-atom MD simulations based on the OPLS-AA force field are used to examine how binder type and chain length influence adsorption behavior; the results reveal distinct adsorption preferences governed by differences in entropic loss upon surface adsorption. For the cathode material NMC (LiN i 0.8 M n 0.1 C o 0.1 O 2
In this study, molecular dynamics (MD) simulations are employed to investigate the adsorption behavior of two PVdF-based copolymers, PVdF-TFE and PVdF-HFP, dissolved in BB solvent, on both graphite anode and NMC cathode surfaces. For the anode, all-atom MD simulations based on the OPLS-AA force field are used to examine how binder type and chain length influence adsorption behavior; the results reveal distinct adsorption preferences governed by differences in entropic loss upon surface adsorption. For the cathode material NMC (
