Abstract
We investigate proton diffusion in chemically functionalized meta-polyaniline thin films by ab initio molecular dynamics (AIMD) simulations. Our results show that protonic movement in unfunctionalized meta-polyaniline is hindered by proton migration to the polymer amine sites. Functionalization of the meta-polyaniline backbone with small chemical groups enhances protonic movement through the thin film water channels by reducing protonation of the amines. Additionally, the path of proton diffusion is influenced by the choice of chemical group.
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