Effects of water nanochannel diameter on proton transport in proton-exchange membranes

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7 Citations (Scopus)

Abstract

The effects of water nanochannel diameter on proton transport pathways and properties have been studied using reactive molecular dynamics simulations. The proton distributions and diffusivities have been evaluated using the cylinder model of water domains at various diameters that is the most typical proposed morphological model in proton-exchange membranes. The proton distributions are analyzed to clarify proton pathways by classifying the water channel into two regions in parallel: an inner channel (free water) and an outer channel (bound water). For all the water contents, the nonmonotonic trends that show a peak at a certain diameter are found to be observed in the proton diffusivity, which is dominated by the proton diffusivity in the free water region and has a strong correlation with the proton distribution that is controlled by the balance between the volume fraction of free water and the surface density of sulfonate groups. The electroosmotic drag coefficients are found to increase monotonically with increasing channel diameter as a result of the increase in the volume fraction of free water.

Original languageEnglish
Pages (from-to)867-878
Number of pages12
JournalJournal of Polymer Science, Part B: Polymer Physics
Volume57
Issue number13
DOIs
Publication statusPublished - 2019 Jul 1

Keywords

  • polymer morphology
  • proton transport
  • proton-exchange membranes
  • reactive molecular dynamics
  • water channels

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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