Molecular dynamics simulation of microstructure and molecular mobilities in swollen nation membranes

Aleksey Vishnyakov, Alexander V. Neimark

Research output: Contribution to journalArticlepeer-review

185 Scopus citations

Abstract

The microphase segregation in the Nation (DuPont trademark) perfluorinated membrane at different water contents was studied using molecular dynamics simulations. As the degree of solvation increased, we observed the formation of water clusters containing up to ca. 100 water molecules. In contrast to the conventional network models, the water clusters do not form a continuous hydrophilic subphase. The cluster size distribution is rather wide and evolves in time due to formation and break-up of temporary bridges between the clusters. This dynamic behavior of the cluster system allows for the macroscopic transfer of water and counterion. The calculated diffusion coefficients of water were found to be on the same order as the experimental ones.

Original languageEnglish (US)
Pages (from-to)9586-9594
Number of pages9
JournalJournal of Physical Chemistry B
Volume105
Issue number39
DOIs
StatePublished - Oct 4 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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