Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations

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

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.

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.
Pages631-636
Number of pages6
Edition14
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2016
Externally publishedYes
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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