Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations

Abbott, Lauren J.; Frischknecht, Amalie L.

doi:10.1021/acs.macromol.6b02232

Title: Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations

Journal Article · Mon Jan 23 04:00:00 UTC 2017 · Macromolecules

DOI: https://doi.org/10.1021/acs.macromol.6b02232 · OSTI ID:1371479

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

We performed atomistic simulations on a series of sulfonated polyphenylenes systematically varying the degree of sulfonation and water content to determine their effect on the nanoscale structure, particularly for the hydrophilic domains formed by the ionic groups and water molecules. We found that the local structure around the ionic groups depended on the sulfonation and hydration levels, with the sulfonate groups and hydronium ions less strongly coupled at higher water contents. In addition, we characterized the morphology of the ionic domains employing two complementary clustering algorithms. At low sulfonation and hydration levels, clusters were more elongated in shape and poorly connected throughout the system. As the degree of sulfonation and water content were increased, the clusters became more spherical, and a fully percolated ionic domain was formed. As a result, these structural details have important implications for ion transport.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1371479

Report Number(s):: SAND--2017-1157J; 655053

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 3 Vol. 50; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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