The Polymer Society of Korea

Abstract

Semicrystalline polymers are widely used in lithium battery components, where performance critically depends on crystalline phase and crystallinity. Here, we employ multiscale simulations to elucidate how these structural features govern ion transport mechanisms. Regarding crystalline phase effects, we examine PVDF and chitin as model systems. PVDF's β-phase induces surface metallization and exhibits higher Li-ion binding affinity compared to the α-phase. In contrast, chitin shows minimal phase-dependent differences, with functional groups playing the dominant role in enhancing electrolyte uptake. Regarding crystallinity effects, PVDF demonstrates that while crystalline domains impede ion movement, amorphous regions enable conduction. Mechanical alignment of these pathways can reduce tortuosity, enhancing ionic conductivity. These findings establish that crystalline phase engineering and morphological control are essential for designing high-performance polymer battery components.