Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study

Journal Article · Wed Sep 06 00:00:00 EDT 2017 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.7b00724· OSTI ID:1398785

Aryal, Dipak ^[1]; Agrawal, Anupriya ^[2]; Perahia, Dvora ^[3]; Grest, Gary S.  ^[4]

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

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.

• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC04-94AL85000
• OSTI ID: 1398785
• Report Number(s): SAND-2017-10263J; 657207
• Journal Information: Macromolecules, Vol. 50, Issue 18; ISSN 0024-9297
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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