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Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions
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 H(2)O molecules and H(3)O(+) ions in the first solvation shell of SO(3)(-) groups. The diffusion coefficient of H(2)O molecules increases with increasing hydration level and is in good agreement with experiment. The mean residence time of H(2)O 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.
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Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
Crabtree, G. W., Dresselhaus, M. S., & Buchanan, M. V. (2004) · Physics Today · doi:10.1063/1.1878333 · Cited by 1,610
Determination of water diffusion coefficients in perfluorosulfonate ionomeric membranes
Zawodzinski, T. A., Neeman, M., Sillerud, L. O., & Gottesfeld, S. (1991) · The Journal of Physical Chemistry · doi:10.1021/j100168a060 · Cited by 987
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Kusoglu, A., & Weber, A. Z. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00159 · Cited by 2,432
Water transport in polymer electrolyte membrane fuel cells
Jiao, K., & Li, X. (2011) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2010.06.002 · Cited by 1,086
Metadata
- Authors
- Devanathan, R., Venkatnathan, A., & Dupuis, M.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-10-20
- Volume
- 111
- Issue
- 45
- Pages
- 13006-13013
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1967426061
- Cited by
- 174
- References
- 3
- FWCI
- 13.86
- Type
- journal article
- Language
- en
- Open access
- closed
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- Devanathan, R., Venkatnathan, A., & Dupuis, M. (2007). Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp0761057
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