Numerical analysis of nanostructure around ferrous ion in hydrated nafion membrane

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We have performed a numerical analysis of the effect of ferrous ion contamination on proton transport property and nanostructure of solvent molecules in hydrated Nafion using molecular dynamics simulation with considering Grotthuss mechanism. The local maximum point of diffusion coefficient of proton changes according to the amount of ferrous ions. The distribution of ferrous ions depends on the balance between the energy of structural change of side chain of Nafion and the coordination energy of ferrous ion around sulfonate groups. The coordination energy of ferrous ion is dominant in the case of λ = 3. On the other hand, the energy of structural change of side chain is dominant in the case of λ = 9 or higher. These two energies are balanced in the case of λ = 6. Positive correlation between the number of water clusters and the diffusion coefficients in the case of λ = 12.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 16, PEFC 16
EditorsD. J. Jones, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, K. Shinohara
PublisherElectrochemical Society Inc.
Pages695-701
Number of pages7
Edition14
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2016 Jan 1
EventSymposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting - Honolulu, United States
Duration: 2016 Oct 22016 Oct 7

Publication series

NameECS Transactions
Number14
Volume75
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSymposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting
CountryUnited States
CityHonolulu
Period16/10/216/10/7

ASJC Scopus subject areas

  • Engineering(all)

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    Kawai, K., Mabuchi, T., & Tokumasu, T. (2016). Numerical analysis of nanostructure around ferrous ion in hydrated nafion membrane. In D. J. Jones, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, ... K. Shinohara (Eds.), Polymer Electrolyte Fuel Cells 16, PEFC 16 (14 ed., pp. 695-701). (ECS Transactions; Vol. 75, No. 14). Electrochemical Society Inc.. https://doi.org/10.1149/07514.0695ecst