Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure
We used classical molecular dynamics simulation with the DREIDING force field to study the changes in the nanostructure of Nafion membrane brought about by systematically changing the hydration level. We calculated the relative percentages of free, weakly bound and bound water in hydrated Nafion membranes. At low hydration levels, coordination of hydronium ions by multiple sulfonate groups prevents vehicular transport and impedes structural transport of protons through steric hindrance to hydration of the hydronium ions. Our results provide insights into the nanostructure of hydrated Nafion and are in excellent agreement with experimental observations by neutron scattering of changes in the percentage of non diffusing hydrogen atoms.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 910515
- Report Number(s):
- PNNL-SA-54612; JPCBFK; 16296; 24811; KC0302020; TRN: US200724%%220
- Journal Information:
- Journal of Physical Chemistry B, 111(28):8069-8079, Vol. 111, Issue 28; ISSN 1089-5647
- Country of Publication:
- United States
- Language:
- English
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