Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions

R. Devanathan, A. Venkatnathan, Michel Dupuis

Research output: Contribution to journalArticle

148 Citations (Scopus)

Abstract

We have performed a detailed and comprehensive analysis of the dynamics of water molecules and hydronium ions in hydrated Nafion using classical molecular dynamics simulations with the DREIDING force field. In addition to calculating diffusion coefficients as a function of hydration level, we have also determined mean residence time of H2O molecules and H3O+ ions in the first solvation shell of SO3 - groups. The diffusion coefficient of H2O molecules increases with increasing hydration level and is in good agreement with experiment. The mean residence time of H2O molecules decreases with increasing membrane hydration from 1 ns at a low hydration level to 75 ps at the highest hydration level studied. These dynamical changes are related to the changes in membrane nanostructure reported in the first part of this work. Our results provide insights into slow proton dynamics observed in neutron scattering experiments and are consistent with the Gebel model of Nafion structure.

Original languageEnglish
Pages (from-to)13006-13013
Number of pages8
JournalJournal of Physical Chemistry B
Volume111
Issue number45
DOIs
Publication statusPublished - Nov 15 2007

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hydronium ions
Hydration
hydration
membranes
Membranes
Molecules
Water
Ions
water
molecules
ions
simulation
diffusion coefficient
Solvation
Neutron scattering
field theory (physics)
solvation
Molecular dynamics
Protons
Nanostructures

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions. / Devanathan, R.; Venkatnathan, A.; Dupuis, Michel.

In: Journal of Physical Chemistry B, Vol. 111, No. 45, 15.11.2007, p. 13006-13013.

Research output: Contribution to journalArticle

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