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2021, Vol.50, No.1

17-20

Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations

Yuta Hori ,*1Toshiya Suetake ,2Yasuteru Shigeta ,1Tomonori Ida ,2 and Motohiro Mizuno 2,3
1Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
2Chemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920-1192, Japan
3Nanomaterials Research Institute (NanoMaRI), Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920-1192, Japan
https://doi.org/10.1246/cl.200635

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Abstract

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.

figure

Molecular dynamics simulations showed that the intercalation of imidazole (Im) and imidazolium into PVPA reduces the translational motion of Im in poly(vinylphosphonic acid)-Im (PVPA-2Im). The activation energy of the molecular motions of Im indicates that proton conduction in PVPA-2Im occurs via a Grotthuss-type mechanism.

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