Clustering effects in ionic polymers: Molecular dynamics simulations

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

doi:10.1103/PhysRevE.92.022601

Title: Clustering effects in ionic polymers: Molecular dynamics simulations

Abstract

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.

Authors:

Agrawal, Anupriya ^[1]; Perahia, Dvora ^[1]; Grest, Gary S. ^[2]

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

Publication Date:: Tue Aug 18 00:00:00 EDT 2015

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1235304

Alternate Identifier(s):: OSTI ID: 1212122

Report Number(s):: SAND-2015-6967J
Journal ID: ISSN 1539-3755; 599050

Grant/Contract Number:: AC04-94AL85000; SC007908; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

Additional Journal Information:: Journal Volume: 92; Journal Issue: 02; Journal ID: ISSN 1539-3755

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Clustering effects in ionic polymers: Molecular dynamics simulations.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevE.92.022601.

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                    Agrawal, Anupriya, Perahia, Dvora, & Grest, Gary S. Clustering effects in ionic polymers: Molecular dynamics simulations.  United States.  https://doi.org/10.1103/PhysRevE.92.022601

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                    Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Tue .  
"Clustering effects in ionic polymers: Molecular dynamics simulations".  United States.  https://doi.org/10.1103/PhysRevE.92.022601.  https://www.osti.gov/servlets/purl/1235304.

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@article{osti_1235304,

  title        = {Clustering effects in ionic polymers: Molecular dynamics simulations},

  author       = {Agrawal, Anupriya and Perahia, Dvora and Grest, Gary S.},

  abstractNote = {Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.},

  doi          = {10.1103/PhysRevE.92.022601},

  journal      = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},

  number       = 02,

  volume       = 92,

  place        = {United States},

  year         = {Tue Aug 18 00:00:00 EDT 2015},

  month        = {Tue Aug 18 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Temperature response of soft ionizable polymer nanoparticles
journal, August 2018

Wijesinghe, Sidath; Perahia, Dvora; Grest, Gary S.
The Journal of Chemical Physics, Vol. 149, Issue 8
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Title: Clustering effects in ionic polymers: Molecular dynamics simulations

Abstract

Citation Formats

Polymer Electrolytes journal, July 2013

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Ionomer dynamics and the sticky Rouse model journal, September 2013

Microphase separation in sulfonated polystyrene ionomers journal, August 1982

Direct observation of ionic aggregates in sulphonated polystyrene ionomers journal, July 1989

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Viscoelastic properties of sulfonated styrene ionomers journal, October 1981

Clustering of Ions in Organic Polymers. A Theoretical Approach journal, March 1970

A new multiplet-cluster model for the morphology of random ionomers journal, September 1990

Matrix Method for Determining the Dimensions of Branched Random-Flight Chains journal, July 1968

Model for the clustering of multiplets in ionomers journal, March 1985

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Microstructure of ionomers: interpretation of small-angle x-ray scattering data journal, December 1983

Spherical and vesicular ionic aggregates in Zn-neutralized sulfonated polystyrene ionomers journal, January 2001

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Molecular dynamics simulation of chain collapse of random ionomers in a poor solvent journal, June 1997

Solvation Behavior of Short-Chain Polystyrene Sulfonate in Aqueous Electrolyte Solutions: A Molecular Dynamics Study journal, December 2005

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Sulfate Anion in Water: Model Structural, Thermodynamic, and Dynamic Properties journal, June 1994

Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions journal, February 1984

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Reversible multiple time scale molecular dynamics journal, August 1992

Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers journal, February 2013

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Polymers with Strongly Interacting Groups: Theory for Nonspherical Multiplets journal, October 1995

Aggregation processes in self-associating polymer systems: Computer simulation study of micelles in the superstrong segregation regime journal, July 1996

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Temperature dependence of self diffusion of polystyrene and polyethylene in the melt an interpretation in terms of the free volume theory journal, January 1984

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Polymer Electrolytes
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Electrostatic control of block copolymer morphology
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Ionomer dynamics and the sticky Rouse model
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Microphase separation in sulfonated polystyrene ionomers
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Direct observation of ionic aggregates in sulphonated polystyrene ionomers
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Reconciling STEM and X-ray Scattering Data To Determine the Nanoscale Ionic Aggregate Morphology in Sulfonated Polystyrene Ionomers
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Nonlinear Rheology of Lightly Sulfonated Polystyrene Ionomers
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Viscoelastic behavior of lightly sulfonated polystyrene ionomers
journal, September 1991

Viscoelastic Behavior of Very Lightly Sulfonated Polystyrene Ionomers
journal, May 2007

Viscoelastic properties of sulfonated styrene ionomers
journal, October 1981

Clustering of Ions in Organic Polymers. A Theoretical Approach
journal, March 1970

A new multiplet-cluster model for the morphology of random ionomers
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Matrix Method for Determining the Dimensions of Branched Random-Flight Chains
journal, July 1968

Model for the clustering of multiplets in ionomers
journal, March 1985

Electrostatic contributions to the free energy of clustering of an ionomer
journal, July 1985

Microstructure of ionomers: interpretation of small-angle x-ray scattering data
journal, December 1983

Spherical and vesicular ionic aggregates in Zn-neutralized sulfonated polystyrene ionomers
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Structure and Dynamics of Zinc-Neutralized Sulfonated Polystyrene Ionomers
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Molecular dynamics simulation of chain collapse of random ionomers in a poor solvent
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journal, December 2005

Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular simulation study
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journal, January 1996

Sulfate Anion in Water: Model Structural, Thermodynamic, and Dynamic Properties
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Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions
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Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
journal, November 2012

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Head-head interactions in zwitterionic associating polymers
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journal, October 1995

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