Cluster Cohesion Effects on Segmental Dynamics in Ionic Polymer Solutions: Molecular Dynamics Simulation Studies

ORAL

Abstract

A small number of ionizable groups tethered to a polymer backbone restricts their macroscopic dynamics. Here, using molecular dynamic (MD) simulations, the dynamics of sulfonated polystyrene (PSS) in toluene solutions are studied as the ionic domains are perturbed by small amounts of ethanol. The static and dynamic structure factors, S(q) and S(q,t) were calculated. S(q) exhibits a characteristic ionic domain signature that is affected by ethanol content. S(q,t), analyzed by KWW resolved two dynamic regions. At low ethanol concentrations, segmental dynamics increase, followed by constrained motion with increased alcohol concentration. Initially, the ionic domains swell, enabling segmental motion. Higher ethanol concentrations collapse the PS segments restricting the motion. These MD results are in excellent agreement with our neutron spin echo data.

*DOE DE-SC0019284

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Presenters

  • Chathurika Kosgallana

    • Department of Chemistry, Clemson University, Clemson, SC
    • Department of Chemistry, Clemson University, Clemson, SC, United States, 29634.

Authors

  • Chathurika Kosgallana

    • Department of Chemistry, Clemson University, Clemson, SC
    • Department of Chemistry, Clemson University, Clemson, SC, United States, 29634.

  • Sidath I Wijesinghe

    • Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC

  • Manjula Senanayake

    • Department of Chemistry , Clemson University, Clemson, SC, United States,29634
    • Department of Chemistry, Clemson University, Clemson, SC
    • Department of Chemistry, Clemson University, Clemson, SC, United States, 29634.

  • Supun Samindra Kamkanam Mohottalalage

    • Department of Chemistry, Clemson University, Clemson, SC, United States, 29634
    • Department of Chemistry, Clemson University, Clemson, SC

  • Piotr Zolnierczuk

    • Jülich Centre for Neutron Science – SNS, Institute of Forschungszentrum Jülich GmbH
    • Forschungszentrum Julich
    • Oak Ridge National Laboratory, Oak Ridge, TN

  • Gary Grest

    • Sandia National Laboratories, Albuquerque, NM, United States,87123
    • Sandia National Laboratories
    • Sandia National Laboratories, Albuquerque, NM
    • Sandia National Laboratories, Albuquerque, NM 87123

  • Dvora Perahia

    • Department of Chemistry/Department of Physics, Clemson University, Clemson, SC, United States, 29634
    • Department of Chemistry/ Department of Physics, Clemson University, Clemson, SC
    • Department of Chemistry, Clemson University, Clemson, SC, United States, 29634. Department of Physics, Clemson University, Clemson, SC, United States, 29631.
    • Clemson University