Ionomer dispersions in water/alcohol solutions by coarse-grained molecular dynamics

研究成果: Conference contribution

2 被引用数 (Scopus)

抄録

Institute of Fluid Science, Tohoku University, Sendai, Miyagi 980-8577, Japan Structural properties of ionomer aggregations in a mixture of 1-propanol (NPA) and water have been investigated using coarsegrained molecular dynamics simulations. To perform simulations of larger systems and longer time spans, the reduced spatial resolution of the bead representation was used as a coarse-grained model for the enhancement of the computational efficiency compared to all atomistic simulations. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions. The radius (thickness) of an ionomer bundle was also found to be in good agreement with experimental measurements. Formation of ionomer aggregations showed different behavior at each NPA content, although the ionomers aggregated into one cluster at all NPA contents.

本文言語English
ホスト出版物のタイトルECS Transactions
編集者D. J. Jones, F. Buechi, K. E. Swider-Lyons, P. N. Pintauro, H. Uchida, T. J. Schmidt, B. S. Pivovar, H. A. Gasteiger, A. Z. Weber, P. A. Shirvanian, J. M. Fenton, T. F. Fuller, K. Shinohara, K. A. Perry, P. Strasser, C. Coutanceau, S. Mitsushima, R. A. Mantz, S. Narayan, V. Ramani, K. E. Ayers, Y.-T. Kim, H. Xu
出版社Electrochemical Society Inc.
ページ577-581
ページ数5
8
ISBN(印刷版)9781623324773
DOI
出版ステータスPublished - 2017
イベントSymposium on Polymer Electrolyte Fuel Cells 17, PEFC 2017 - 232nd ECS Meeting - National Harbor, United States
継続期間: 2017 10 12017 10 5

出版物シリーズ

名前ECS Transactions
番号8
80
ISSN(印刷版)1938-6737
ISSN(電子版)1938-5862

Other

OtherSymposium on Polymer Electrolyte Fuel Cells 17, PEFC 2017 - 232nd ECS Meeting
CountryUnited States
CityNational Harbor
Period17/10/117/10/5

ASJC Scopus subject areas

  • Engineering(all)

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