@inproceedings{3d9f7bab21a449ea9d2e708b3a29d735,
title = "Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations",
abstract = "The effects of water cluster structures on proton transport properties have been studied using reactive molecular dynamics simulations. The proton diffusivity and proton distributions have been evaluated in the two hydrophilic cluster structures (i.e., the cylinder model and the lamellar model) that are the most typical proposed morphological models in polymer electrolyte membranes. The proton transport with the Grotthuss mechanism has been incorporated using the modified two-state empirical valence bond (aTS-EVB) model. The diffusion coefficients in each dimension are correlated with the cluster size as well as the type of cluster models. It is found that the proton diffusion coefficients strongly depend on the cluster model and its size. The proton distributions are also investigated to elucidate the proton pathway in each cluster model. Our simulation results provide insight into quantitative information about the water cluster structure dependence of the proton transport properties at an atomic level.",
author = "T. Mabuchi and T. Tokumasu",
note = "Publisher Copyright: {\textcopyright} 2016 The Electrochemical Society.; Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting ; Conference date: 02-10-2016 Through 07-10-2016",
year = "2016",
doi = "10.1149/07514.0631ecst",
language = "English",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "14",
pages = "631--636",
editor = "Jones, {D. J.} and H. Uchida and Gasteiger, {H. A.} and K. Swider-Lyons and Buchi, {F. N.} and Pintauro, {P. N.} and Pivovar, {B. S.} and Ayers, {K. E.} and Perry, {K. A.} and P. Shirvanian and Weber, {A. Z.} and Ramani, {V. K.} and P. Strasser and Mantz, {R. A.} and K. Shinohara and S. Mitsushima and C. Coutanceau and Fenton, {J. M.} and Schmidt, {T. J.} and Fuller, {T. F.} and Narayanan, {S. R.} and Kim, {Y. T.} and L. Zhuang and Sun, {S. G.}",
booktitle = "Polymer Electrolyte Fuel Cells 16, PEFC 16",
edition = "14",
}