@inproceedings{e9f87e63ceed4054acabf1778caf18a3,
title = "Molecular simulation of proton conductivity in nafion membrane contaminated with ferrous ion",
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. In the case of hydration level 3, our results suggest that ferrous ion contamination has an influence of either enhancing or inhibiting of proton transport depending on the amount of contaminated ferrous ions. The ferrous ion has two coordinate sulfonate groups. Structural changes of Nafion membrane were observed with increasing contaminated ferrous ions. In the case of hydration level 9, the correlation between the trend of diffusion coefficient of hydronium ions and the results of structural analysis was not observed. In the case of large amount contaminated condition, the number of coordinated ferrous ions around sulfonate groups was saturated and the majority of contaminated ferrous ions does not exist in first solvation shell.",
author = "Kiyoto Kawai and Takuya Mabuchi and Takashi Tokumasu",
note = "Publisher Copyright: {\textcopyright} The Electrochemical Society.; Symposium on Polymer Electrolyte Fuel Cells 15, PEFC 2015 - 228th ECS Meeting ; Conference date: 11-10-2015 Through 15-10-2015",
year = "2015",
doi = "10.1149/06917.0579ecst",
language = "English",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "17",
pages = "579--586",
editor = "Gasteiger, {H. A.} and Weber, {A. Z.} and Ramani, {V. K.} and Fuller, {T. F.} and Mantz, {R. A.} and H. Uchida and Buchi, {F. N.} and M. Edmundson and C. Coutanceau and Fenton, {J. M.} and S. Mitsushima and Schmidt, {T. J.} and K. Shinohara and K. Swider-Lyons and Jones, {D. J.} and Pivovar, {B. S.} and Ayers, {K. E.} and Perry, {K. A.} and Narayanan, {S. R.} and P. Strasser",
booktitle = "Polymer Electrolyte Fuel Cells 15, PEFC 15",
edition = "17",
}