@inproceedings{db49d958860d4aafabd39b5db2845746,
title = "Molecular dynamics study of proton transport in modeled water cluster structure of polymer electrolyte membrane",
abstract = "Molecular dynamics simulations have been performed to study the effects of water cluster structure on proton transport (PT) properties. The systems were built to closely approximate the proposed hydrophilic cluster structures (e.g. the cylinder model and the lamellar model) that are the most typical morphological models of Nafion. The PT properties were estimated in terms of diffusion coefficient and proton pathway using a modified twostate empirical valence bond (EVB) model. The diffusion coefficients in each dimension were calculated and correlated with the cluster size as well as the type of cluster models. It was found that proton diffusion is strongly affected by the cluster model and its size, which can be associated with the proton pathway in each cluster model. The influence of the sulfonate groups on the PT properties were also investigated. Our simulation results provide insight into quantitative information about PT properties in atomic level.",
author = "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 = "10.1149/06917.0723ecst",
language = "English",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "17",
pages = "723--729",
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",
}