2021, Vol.50, No.1


Poly(vinylphosphonic acid)-imidazole (PVPA-xIm) exhibits high proton conductivity above 100 °C. The high proton conductivity of PVPA-2Im depends on the molecular motions of Im. Molecular dynamics simulations conducted herein showed that the intercalation of Im and imidazolium into PVPA reduces the translational motion of Im in PVPA-2Im. The activation energy of the internal motion of Im is lower than that of the translational motion, indicating that proton conduction in PVPA-2Im occurs via a Grotthuss-type mechanism.