Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study

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

doi:10.1021/acs.macromol.7b00724

Title: Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study

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Abstract

Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Here in this paper we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.

Authors:

Aryal, Dipak ^[1]; Agrawal, Anupriya ^[2]; Perahia, Dvora ^[3];

^[4]

Clemson Univ., SC (United States). Dept. of Chemistry
Clemson Univ., SC (United States). Dept. of Chemistry; Washington Univ., St. Louis, MO (United States). Dept. of Mechanical Engineering and Materials Science
Clemson Univ., SC (United States). Dept. of Chemistry; Clemson Univ., SC (United States). Dept. of Physics
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Wed Sep 06 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1398785

Report Number(s):: SAND-2017-10263J
Journal ID: ISSN 0024-9297; 657207

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Macromolecules

Additional Journal Information:: Journal Volume: 50; Journal Issue: 18; 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


                    Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.macromol.7b00724.

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                    Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, & Grest, Gary S. Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study.  United States.  https://doi.org/10.1021/acs.macromol.7b00724

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                    Aryal, Dipak, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Wed .  
"Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study".  United States.  https://doi.org/10.1021/acs.macromol.7b00724.  https://www.osti.gov/servlets/purl/1398785.

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@article{osti_1398785,

  title        = {Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study},

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

  abstractNote = {Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Here in this paper we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.},

  doi          = {10.1021/acs.macromol.7b00724},

  journal      = {Macromolecules},

  number       = 18,

  volume       = 50,

  place        = {United States},

  year         = {Wed Sep 06 00:00:00 EDT 2017},

  month        = {Wed Sep 06 00:00:00 EDT 2017}

}

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