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Molecular Dynamics Modeling of Proton Transport in Nation and Hylton Nanostructures
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2010 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 114, no 18, 6056-6064 p.Article in journal (Refereed) Published
Abstract [en]

Classical molecular dynamics modeling studies at 363 K are reported of the local atomic-level and macroscopic nanostructures of two well-known perfluorosulfonic acid proton exchange polymer membrane materials: Nation and Hyflon. The influence of the different side-chain lengths in the two polymers on local structure is relatively small: Hyflon exhibits slightly greater sulfonate-group clustering, while Nation has more isolated side chains with a higher degree of hydration around the SO3- side-chain ends. This results in shorter mean residence times for water molecules around the end groups in Nation. Hyflon also displays a lower degree of phase separation than Nafion. The velocities of the water molecules and hydronium ions are seen to increase steadily from the polymer backbone/water interface toward the center of the water channels. Because of its shorter side chains, the number of hydronium ions is similar to 50% higher at the center of the water channels in Hyflon, and their velocities are similar to 10% higher. The water and H3O+ diffusion coefficients are therefore higher in the shorter side-chain Hyflon system: 6.5 x 10(-6) cm(2)/s and 25.2 x 10(-6) cm(2)/s, respectively; the corresponding values for Nation are 6.1 x 10(-6) cm(2)/s and 21.3 x 10(-6) cm(2)/s, respectively. These calculated values compare well with experiment: 4 x 10(-6) cm(2)/s for vehicular H3O+ diffusion.

Place, publisher, year, edition, pages
2010. Vol. 114, no 18, 6056-6064 p.
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-137203DOI: 10.1021/jp903288yISI: 000277280500011OAI: oai:DiVA.org:uu-137203DiVA: diva2:377887
Available from: 2010-12-15 Created: 2010-12-15 Last updated: 2010-12-21Bibliographically approved

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Thomas, John O.Brandell, Daniel

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