Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics
- Yuta Hori*Yuta Hori*Tel: +81 29-853-6496; Email: [email protected]Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8577, JapanMore by Yuta Hori,
- Toshiya SuetakeToshiya SuetakeChemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, JapanMore by Toshiya Suetake,
- Yoshihito ShiotaYoshihito ShiotaInstitute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka 819-0395, JapanMore by Yoshihito Shiota,
- Kazunari YoshizawaKazunari YoshizawaInstitute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka 819-0395, JapanMore by Kazunari Yoshizawa,
- Yasuteru ShigetaYasuteru ShigetaCenter for Computational Sciences, University of Tsukuba, Tsukuba 305-8577, JapanMore by Yasuteru Shigeta,
- Tomonori IdaTomonori IdaChemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, JapanMore by Tomonori Ida, and
- Motohiro MizunoMotohiro MizunoChemistry Course, Division of Material Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, JapanNanomaterials Research Institute (NanoMaRI), Kanazawa University, Kanazawa 920-1192, JapanMore by Motohiro Mizuno
Abstract
The composite materials of acidic polymers and imidazole (Im) exhibit good high-proton conduction, making them potentially useful in proton-exchange membrane fuel cells. The proton conduction mechanism must be clearly elucidated for the design of future high proton-conduction materials. This study examines the local hydrogen-bonding structures and dynamics of Im for proton-conducting poly(vinylphosphonic acid)-Im (PVPA-xIm) composites by using molecular dynamics simulations. Radial distribution functions (RDFs) characterize the hydrogen bonds between Im or imidazolium cation (ImH+) and phosphonic acid (PA) groups and among Im molecules. RDFs and diffusion coefficients suggest that the intercalation of Im to PVPA reduces Im mobility because of the interaction between Im and PA groups. However, similar to pure Im, the amount of Im with fast rotational motions increases as the amount of Im increases. Our study leads us to conclude that long-range proton transport occurs through the hydrogen-bonding network of Im and that the fast rotational motions of Im enhance proton conduction in PVPA-xIm composites.
Cited By
This article is cited by 2 publications.
- Vadim V. Annenkov, Vladimir Aseyev, Stanislav N. Zelinskiy, Elena N. Danilovtseva. Imidazole-phosphate polymers: Acid-base properties, association with oligonucleotides and oligosilicates. Journal of Molecular Liquids 2021, 45 , 115598. https://doi.org/10.1016/j.molliq.2021.115598
- Yuta Hori, Toshiya Suetake, Yasuteru Shigeta, Tomonori Ida, Motohiro Mizuno. Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations. Chemistry Letters 2021, 50 (1) , 17-20. https://doi.org/10.1246/cl.200635