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

Abstract

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.

Authors:

^[1];

^[1]

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

Publication Date:: Mon Jan 23 00:00:00 EST 2017

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1371479

Report Number(s):: SAND-2017-1157J
Journal ID: ISSN 0024-9297; 655053

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Macromolecules

Additional Journal Information:: Journal Volume: 50; Journal Issue: 3; Journal ID: ISSN 0024-9297

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Abbott, Lauren J., and Frischknecht, Amalie L. Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.macromol.6b02232.

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                    Abbott, Lauren J., & Frischknecht, Amalie L. Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations.  United States.  https://doi.org/10.1021/acs.macromol.6b02232

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                    Abbott, Lauren J., and Frischknecht, Amalie L. Mon .  
"Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations".  United States.  https://doi.org/10.1021/acs.macromol.6b02232.  https://www.osti.gov/servlets/purl/1371479.

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@article{osti_1371479,

  title        = {Nanoscale structure and morphology of sulfonated polyphenylenes via atomistic simulations},

  author       = {Abbott, Lauren J. and Frischknecht, Amalie L.},

  abstractNote = {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.},

  doi          = {10.1021/acs.macromol.6b02232},

  journal      = {Macromolecules},

  number       = 3,

  volume       = 50,

  place        = {United States},

  year         = {Mon Jan 23 00:00:00 EST 2017},

  month        = {Mon Jan 23 00:00:00 EST 2017}

}

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

Abstract

Citation Formats

A review of polymer electrolyte membrane fuel cells: Technology, applications, and needs on fundamental research journal, April 2011

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Ion Transport by Nanochannels in Ion-Containing Aromatic Copolymers journal, February 2014

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Ionomeric Poly(phenylene) Prepared by Diels−Alder Polymerization: Synthesis and Physical Properties of a Novel Polyelectrolyte journal, June 2005

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The Chemical and Structural Nature of Proton Exchange Membrane Fuel Cell Properties journal, April 2005

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A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport journal, March 2007

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Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate) journal, April 2004

Polymatic: a generalized simulated polymerization algorithm for amorphous polymers journal, January 2013

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal, January 1996

Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions journal, April 2008

Detailed Molecular Dynamics Simulations of a Model NaPSS in Water journal, July 2010

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields journal, April 2013

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate journal, August 2004

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Modelling of morphology and proton transport in PFSA membranes journal, January 2007

A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers journal, February 2012

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak journal, December 2011

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Anion exchange membranes for alkaline fuel cells: A review
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Ion Transport by Nanochannels in Ion-Containing Aromatic Copolymers
journal, February 2014

Alternative Polymer Systems for Proton Exchange Membranes (PEMs)
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Sulfonated aromatic hydrocarbon polymers as proton exchange membranes for fuel cells
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Poly(p-phenylene sulfone)s with high ion exchange capacity: ionomers with unique microstructural and transport features
journal, January 2009

Block Copolymers for Fuel Cells
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Sulfonated hydrocarbon membranes for medium-temperature and low-humidity proton exchange membrane fuel cells (PEMFCs)
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Ionomeric Poly(phenylene) Prepared by Diels−Alder Polymerization: Synthesis and Physical Properties of a Novel Polyelectrolyte
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journal, January 2014

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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
journal, January 2013

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions
journal, April 2008

Detailed Molecular Dynamics Simulations of a Model NaPSS in Water
journal, July 2010

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields
journal, April 2013

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate
journal, August 2004

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Molecular Dynamics Simulation of Swollen Membrane of Perfluorinated Ionomer
journal, March 2005

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977

VMD: Visual molecular dynamics
journal, February 1996

Modelling of morphology and proton transport in PFSA membranes
journal, January 2007

A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers
journal, February 2012

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak
journal, December 2011

Cation Coordination and Motion in a Poly(ethylene oxide)-Based Single Ion Conductor
journal, July 2012

Influence of Cation Type on Ionic Aggregates in Precise Ionomers
journal, June 2013

Clustering by fast search and find of density peaks
journal, June 2014

Scaling Behavior of Nafion with Different Model Parameterizations in Dissipative Particle Dynamics Simulations
journal, April 2018

Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport
journal, May 2018

Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)
journal, September 2019