Molecular simulation of gas transport in hydrated nafion membranes: influence of aqueous nanostructure

Download
  1. Get@NRC: Molecular simulation of gas transport in hydrated nafion membranes: influence of aqueous nanostructure (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp305464r
AuthorSearch for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
1932-7455
Volume116
Issue33
Pages1742417430
AbstractMolecular simulation was used to investigate the nanoporous structure of hydrated Nafion membrane and its impact on gas transport. The structural changes of Nafion induced by water uptakes were characterized in terms of the density and the pore size distribution. It was found that membrane hydration leads to a growth of separated water domains, which are gradually interconnected via newly formed water channels. The sorption and diffusion of H2 and O2 were studied at different temperatures and water contents of Nafion. Simulation results show that the water loading reduces gas solubilities as the adsorption site of gas molecules transforms from small cavities to large surfaces due to the enlargement of aqueous domains. However, such an opening of Nafion porous nanostructure effectively reduces gas diffusion barriers, and results in a 2-fold increase of O2 diffusivities. Molecular configurations of gases inside Nafion nanoporous frameworks were examined on the basis of calculated radial distribution functions.
Publication date
LanguageEnglish
AffiliationEnergy, Mining and Environment; National Research Council Canada
Peer reviewedYes
NPARC number21268892
Export citationExport as RIS
Report a correctionReport a correction
Record identifier4f99166f-4fca-4a1a-98e7-0d40ada8ffa5
Record created2013-11-22
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)