Atomistic simulation of nafion membrane: I. Effect of hydration on membrane nanostructure

R. Devanathan, A. Venkatnathan, Michel Dupuis

Research output: Contribution to journalArticle

168 Citations (Scopus)

Abstract

We used classical molecular dynamics simulation with the DREIDING force field to characterize 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 membrane and are in excellent agreement with experimental observations by neutron scattering of changes in the percentage of non diffusing hydrogen atoms.

Original languageEnglish
Pages (from-to)8069-8079
Number of pages11
JournalJournal of Physical Chemistry B
Volume111
Issue number28
DOIs
Publication statusPublished - Jul 19 2007

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Hydration
hydronium ions
hydration
Nanostructures
membranes
Membranes
simulation
Ions
Neutron scattering
sulfonates
field theory (physics)
Molecular dynamics
Protons
Hydrogen
hydrogen atoms
neutron scattering
molecular dynamics
Atoms
protons
Water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Atomistic simulation of nafion membrane : I. Effect of hydration on membrane nanostructure. / Devanathan, R.; Venkatnathan, A.; Dupuis, Michel.

In: Journal of Physical Chemistry B, Vol. 111, No. 28, 19.07.2007, p. 8069-8079.

Research output: Contribution to journalArticle

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