Molecular simulation of proton and water transport in hydrated nafion membrane

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

3 Citations (Scopus)

Abstract

We have proposed a model of Nafion membrane based on DREIDING force field validated by comparing the density, water diffusivity, and Nafion morphology with experimental data. The simulated final density agrees with experiment within 1.3 % for various water contents. In addition to determination of diffusion coefficients of liquid molecules as a function of hydration level for dynamical validation, we have also calculated static structure factors among liquid molecules for mesoscopic structural validation. The diffusion coefficient of water molecules is found to be in good agreement with experimental data. The diffusion coefficient of hydronium ions has showed that general trends in the experimental data are reproduced although the classical models have the limitation of hydronium dynamics. The static structure factors of liquid molecules at low wave length provide insights into the periodic structure of the inter-clusters which are consistent with the experimental data based on small-angle X-ray and neutron scattering.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 12, PEFC 2012
PublisherElectrochemical Society Inc.
Pages175-181
Number of pages7
Edition2
ISBN (Print)9781607683506
DOIs
Publication statusPublished - 2013
Event12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting - Honolulu, HI, United States
Duration: 2012 Oct 72012 Oct 12

Publication series

NameECS Transactions
Number2
Volume50
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting
Country/TerritoryUnited States
CityHonolulu, HI
Period12/10/712/10/12

ASJC Scopus subject areas

  • Engineering(all)

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