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Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure
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.
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Cites
VMD: visual molecular dynamics
Humphrey, W., Dalke, A., & Schulten, K. (1996) · Journal of Molecular Graphics · doi:10.1016/0263-7855(96)00018-5 · Cited by 66,952
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
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
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Water transport in polymer electrolyte membrane fuel cells
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Mashio, T., Ohma, A., & Tokumasu, T. (2016) · Electrochimica Acta · doi:10.1016/j.electacta.2016.04.004 · Cited by 84
Metadata
- Authors
- Devanathan, R., Venkatnathan, A., & Dupuis, M.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-06-20
- Volume
- 111
- Issue
- 28
- Pages
- 8069-8079
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2023471031
- Cited by
- 232
- References
- 4
- FWCI
- 15.12
- Type
- journal article
- Language
- en
- Open access
- closed
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- Devanathan, R., Venkatnathan, A., & Dupuis, M. (2007). Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp0726992
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
