[Published online Journal of Computer Chemistry, Japan Vol.19, 131-132, by J-STAGE]
<Title:> プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明
<Author(s):> 堀 太, 末武 鋭也, 井田 朋智, 水野 元博, 重田 育照
<Corresponding author E-Mill:> hori(at)ccs.tsukuba.ac.jp
<Abstract:> 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.
<Keywords:> Imidazole, Proton conduction mechanism, Molecular dynamics simulation, Density functional theory, Grotthuss-type mechanism
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2020-0028/_article/-char/ja/
<Title:> プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明
<Author(s):> 堀 太, 末武 鋭也, 井田 朋智, 水野 元博, 重田 育照
<Corresponding author E-Mill:> hori(at)ccs.tsukuba.ac.jp
<Abstract:> 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.
<Keywords:> Imidazole, Proton conduction mechanism, Molecular dynamics simulation, Density functional theory, Grotthuss-type mechanism
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2020-0028/_article/-char/ja/
