Molecular dynamics study of proton transport in modeled water cluster structure of polymer electrolyte membrane

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

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.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 15, PEFC 15
EditorsH. A. Gasteiger, V. K. Ramani, J. M. Fenton, T. J. Schmidt, D. J. Jones, K. E. Ayers, K. A. Perry, T. F. Fuller, B. S. Pivovar, K. Shinohara, F. N. Buchi, R. A. Mantz, C. Coutanceau, P. Strasser, A. Z. Weber, K. Swider-Lyons, H. Uchida, M. Edmundson, S. Mitsushima, S. R. Narayanan
PublisherElectrochemical Society Inc.
Pages723-729
Number of pages7
Edition17
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2015
EventSymposium on Polymer Electrolyte Fuel Cells 15, PEFC 2015 - 228th ECS Meeting - Phoenix, United States
Duration: 2015 Oct 112015 Oct 15

Publication series

NameECS Transactions
Number17
Volume69
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSymposium on Polymer Electrolyte Fuel Cells 15, PEFC 2015 - 228th ECS Meeting
CountryUnited States
CityPhoenix
Period15/10/1115/10/15

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint Dive into the research topics of 'Molecular dynamics study of proton transport in modeled water cluster structure of polymer electrolyte membrane'. Together they form a unique fingerprint.

Cite this