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Morphology and Structure of PEDOT:Nafion: Insights from Experiment and Molecular Dynamics Simulations.

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Title: Morphology and Structure of PEDOT:Nafion: Insights from Experiment and Molecular Dynamics Simulations.
Authors: Modarresi, Mohsen1 (AUTHOR), Prato, Mirko2 (AUTHOR), Carli, Stefano3 (AUTHOR) crlsfn@unife.it, Marchini, Edoardo4 (AUTHOR), Zozoulenko, Igor1 (AUTHOR) igor.zozoulenko@liu.se
Source: Macromolecular Materials & Engineering. Mar2026, Vol. 311 Issue 3, p1-6. 6p.
Subjects: Morphology, Polymer structure, Crystallinity, X-ray photoelectron spectroscopy, Molecular dynamics, Polythiophenes, Nafion, X-ray diffraction
Abstract: Poly(3,4‐ethylenedioxythiophene) (PEDOT)/Nafion is a promising mixed ionic–electronic conducting polymer. However, in contrast to the well‐studied PEDOT:poly(styrenesulfonate) (PSS) system, the nanoscale morphology and the relationship between crystallinity and composition in PEDOT/Nafion remain insufficiently explored and therefore poorly understood. In this work, we investigate the morphology and structural organization of PEDOT/Nafion by combining X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), and coarse‐grained molecular dynamics (MD) simulations. This combined approach enables us to directly link surface composition, bulk crystallinity, and molecular‐scale packing in PEDOT/Nafion—insights that are not accessible from PEDOT:PSS or Nafion‐only studies. XPS revealed two distinct sulfur environments associated with PEDOT and Nafion, with a sulfonic‐acid‐to‐thiophene‐group ratio RS/T of ≈ 2.3. XRD analysis showed PEDOT crystallites with an average π–π stacking size of about 2.1 nm. MD simulations provided molecular‐level insight into the effect of composition, demonstrating that higher Nafion content disrupts PEDOT stacking, yielding smaller crystallites (∼1.1 nm), while reduced Nafion content promotes better ordering (∼1.4–1.8 nm). These findings establish a clear correlation between composition and crystallinity, supporting a model where the surface is Nafion‐rich and the bulk has a lower RS/T ratio. The combined experimental–computational approach offers a comprehensive understanding of PEDOT morphology and valuable guidance for the design of mixed ion–electron conducting polymers. [ABSTRACT FROM AUTHOR]
Copyright of Macromolecular Materials & Engineering is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Morphology and Structure of PEDOT:Nafion: Insights from Experiment and Molecular Dynamics Simulations.
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  Data: <searchLink fieldCode="AR" term="%22Modarresi%2C+Mohsen%22">Modarresi, Mohsen</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Prato%2C+Mirko%22">Prato, Mirko</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Carli%2C+Stefano%22">Carli, Stefano</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> crlsfn@unife.it</i><br /><searchLink fieldCode="AR" term="%22Marchini%2C+Edoardo%22">Marchini, Edoardo</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zozoulenko%2C+Igor%22">Zozoulenko, Igor</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> igor.zozoulenko@liu.se</i>
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  Data: <searchLink fieldCode="JN" term="%22Macromolecular+Materials+%26+Engineering%22">Macromolecular Materials & Engineering</searchLink>. Mar2026, Vol. 311 Issue 3, p1-6. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Morphology%22">Morphology</searchLink><br /><searchLink fieldCode="DE" term="%22Polymer+structure%22">Polymer structure</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallinity%22">Crystallinity</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+photoelectron+spectroscopy%22">X-ray photoelectron spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Polythiophenes%22">Polythiophenes</searchLink><br /><searchLink fieldCode="DE" term="%22Nafion%22">Nafion</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Poly(3,4‐ethylenedioxythiophene) (PEDOT)/Nafion is a promising mixed ionic–electronic conducting polymer. However, in contrast to the well‐studied PEDOT:poly(styrenesulfonate) (PSS) system, the nanoscale morphology and the relationship between crystallinity and composition in PEDOT/Nafion remain insufficiently explored and therefore poorly understood. In this work, we investigate the morphology and structural organization of PEDOT/Nafion by combining X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), and coarse‐grained molecular dynamics (MD) simulations. This combined approach enables us to directly link surface composition, bulk crystallinity, and molecular‐scale packing in PEDOT/Nafion—insights that are not accessible from PEDOT:PSS or Nafion‐only studies. XPS revealed two distinct sulfur environments associated with PEDOT and Nafion, with a sulfonic‐acid‐to‐thiophene‐group ratio RS/T of ≈ 2.3. XRD analysis showed PEDOT crystallites with an average π–π stacking size of about 2.1 nm. MD simulations provided molecular‐level insight into the effect of composition, demonstrating that higher Nafion content disrupts PEDOT stacking, yielding smaller crystallites (∼1.1 nm), while reduced Nafion content promotes better ordering (∼1.4–1.8 nm). These findings establish a clear correlation between composition and crystallinity, supporting a model where the surface is Nafion‐rich and the bulk has a lower RS/T ratio. The combined experimental–computational approach offers a comprehensive understanding of PEDOT morphology and valuable guidance for the design of mixed ion–electron conducting polymers. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Macromolecular Materials & Engineering is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/mame.202500473
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      – Code: eng
        Text: English
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        PageCount: 6
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    Subjects:
      – SubjectFull: Morphology
        Type: general
      – SubjectFull: Polymer structure
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      – SubjectFull: Crystallinity
        Type: general
      – SubjectFull: X-ray photoelectron spectroscopy
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      – SubjectFull: Molecular dynamics
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      – SubjectFull: Polythiophenes
        Type: general
      – SubjectFull: Nafion
        Type: general
      – SubjectFull: X-ray diffraction
        Type: general
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      – TitleFull: Morphology and Structure of PEDOT:Nafion: Insights from Experiment and Molecular Dynamics Simulations.
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            NameFull: Modarresi, Mohsen
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              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
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