uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
 Modelling the Nafion® diffraction profile by molecular dynamics simulation
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 Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 195, no 18, p. 5962-5965Article in journal (Refereed) Published
Abstract [en]

A diffraction profile is here derived from classical Molecular Dynamics (MD) simulation for the hydrated perfluorosulphonic acid fuel-cell membrane material Nafion at 363 K using a 76 angstrom x 76 angstrom x 76 angstrom box. The MD simulation reproduces the phase-separated nanoscale structure of Nafion and water channels. No specific structural features, such as a characteristic channel diameter, could be distinguished. Nevertheless, the envelope of the simulated diffraction profile based on 6000 MD "snapshots" reproduced well the key features of the experimental SAXS profile. This draws into questions previous interpretations of diffraction data for the Nafion (R) system which involve simplistic notions of channel- and cluster-diameter.

Place, publisher, year, edition, pages
2010. Vol. 195, no 18, p. 5962-5965
Keyword [en]
Nafion (R), Molecular dynamics simulation, Diffraction profile
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-136873DOI: 10.1016/j.jpowsour.2009.12.057ISI: 000279203100024OAI: oai:DiVA.org:uu-136873DiVA, id: diva2:377876
Available from: 2010-12-15 Created: 2010-12-14 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Brandell, Daniel

Search in DiVA

By author/editor
Brandell, Daniel
By organisation
Structural Chemistry
In the same journal
Journal of Power Sources
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 811 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf