On the Relationship between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes

Journal Article · Thu Jun 03 04:00:00 EDT 2010 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp911972e· OSTI ID:1564689

Liu, Junwu ^[1]; Suraweera, Nethika ^[1]; Keffer, David J. ^[1]; Cui, Shengting ^[1]; Paddison, Stephen J. ^[1]

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1. Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200

Molecular dynamics simulations were performed to investigate the relationship between the molecular structure of perfluorosulfonic acid (PFSA) ionomers and the nanoscale morphology of the hydrated membranes. Three structural features are examined including (i) the length of the side chain to which the sulfonic acid group is attached, (ii) the equivalent weight (EW) of the electrolyte ionomer, and (iii) the molecular weight (MW) of the polymer electrolyte. Membrane morphologies are studied from the water content λ = 3 (λ represents number of water molecules per sulfonate group) to saturation (λ = 22). We find that with the longer side chain, there is more clustering of the sulfonate groups and more local water-water clustering, but a more poorly connected aqueous domain. When one decreases the equivalent weight (EW) in either the short side chain (SSC) PFSA or Nafion, there is more clustering of the sulfonate groups and more local water-water clustering and a better connected aqueous domain. Because connec... LESS

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: FG02-05ER15723; AC05-00OR22725
• OSTI ID: 1564689
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 25 Vol. 114; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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