The Polymer Society of Korea

Abstract

Bipolar membranes (BPMs) demand both chemical stability and efficient ion transport under harsh electrochemical conditions. To overcome the limitations of conventional aliphatic polymer-based membranes—such as PFAS-related environmental concerns, ether bond hydrolysis, and poor mechanical strength—we introduce aromatic rings into hydrocarbon polymer backbones. This enhances both mechanical rigidity and chemical durability while maintaining environmental compatibility. Using all-atom molecular dynamics (MD) simulations, we systematically investigate how the incorporation of aromatic structures and hydrophobic monomer segments influences nanoscale morphology. The simulations reveal that increasing the hydrophobicity contrast between monomers induces spontaneous phase separation, forming continuous water channels embedded in robust hydrophobic frameworks. This study establishes a simulation-driven design framework for BPM materials, paving the way for durable, high-performance membranes tailored for next-generation electrochemical systems.