Proton Conduction Mechanism in Proton-Conducting PVPA-<i>x</i>Im Composites Investigated by Theoretical Approaches

DOI Web Site 5 References
  • HORI Yuta
    Center for Computational Sciences, University of Tsukuba, 1–1–1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
  • SUETAKE Toshiya
    Chemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920–1192, Japan
  • IDA Tomonori
    Chemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920–1192, Japan
  • MIZUNO Motohiro
    Chemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920–1192, Japan Nanomaterials Research Institute (NanoMaRI), Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920–1192, Japan
  • SHIGETA Yasuteru
    Center for Computational Sciences, University of Tsukuba, 1–1–1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan

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Other Title
  • プロトン伝導性PVPA-<i>x</i>Im複合体のプロトン伝導機構の理論的解明

Abstract

<p>This paper overviews the local structures and dynamics of imidazole (Im) in proton-conducting poly (vinylphosphonic acid)-Im (PVPA-xIm) composites investigated by density functional theory calculations and molecular dynamics simulations. These calculations propose the proton conduction mechanism of PVPA-xIm based on Grotthuss-type mechanism consisting the following processes: proton transfers from PVPA to Im and between Im, and the reorientation of Im in the hydrogen-bond Im cluster.</p>

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