Morphology and proton transport in sulfonated poly(ether ether ketone) membranes: a molecular dynamics and DFT study

= 10 and DS = 60-70% as the optimal parameter range for SPEEK membranes, and radial distribution function analysis confirms the formation of well-developed proton transport channels in this regime. This study deciphers the intrinsic correlation between hydration and sulfonation in SPEEK membranes, providing quantitative guidelines for optimizing proton exchange membrane architectures.