Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)-Imidazole Composite Investigated by Molecular Dynamics

Yuta Hori, Toshiya Suetake, Yoshihito Shiota, Kazunari Yoshizawa, Yasuteru Shigeta, Tomonori Ida, Motohiro Mizuno

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1561-1568
Number of pages8
JournalACS Applied Polymer Materials
Volume2
Issue number4
DOIs
Publication statusPublished - Apr 10 2020

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics
  • Process Chemistry and Technology
  • Organic Chemistry

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