The effect of surface modification on interfacial properties of polyisoprene/silica systems: an atomistic simulation study

ORAL

Abstract

Surface modification is an effective way to improve the dispersion of nanoparticles in polymer matrix, which is critical to the applications of polymer nanocomposites for enhanced mechanical, electrical, and thermal properties. Navigating the large parameter space available when designing commercial grade materials, is a formidable task that benefits from a fundamental understanding of polymer-surface interactions. In this work, we present an investigation of silane modification effects on polymer interfacial properties using atomistic simulations. Contrasting systems of amorphous silica substrates modified by two types of silane agents at two grafting densities to the bare substrate case, we show that silane grafting can effectively modulate chain configurations near the silica surface, including trains, loops, and tails, highlighting the individual effect of silane grafting density and chain length. We analyze the variation of polymer dynamics in adsorption, relaxation, and diffusion, and further demonstrate the correspondence with the distribution of train configuration. This detailed study offers detailed information of silane effects at microscopic level.

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Presenters

  • Wei Li

    • University of Tennessee

Authors

  • Wei Li

    • University of Tennessee

  • Petra Bačová

    • Institute of Applied and Computational Mathematics FORTH
    • Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas

  • Pritam Kumar Jana

    • Institute for Theoretical Physics, Georg-August-Universität Göttingen
    • Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas
    • Institute for Theoretical Physics, Georg-August University Göttingen
    • University Göttingen

  • Craig Burkhart

    • The Goodyear Tire and Rubber Company, Akron, Ohio 44305, United States
    • The Goodyear Tire and Rubber Company
    • The Goodyear Tire and Rubber Company, 142 Goodyear Blvd., Akron, Ohio 44305, USA

  • Patrycja Polinska

    • Goodyear S.A., Colmar-Berg L-7750, Luxembourg
    • Goodyear S.A.
    • Goodyear S.A., Avenue Gordon Smith, Colmar-Berg L-7750, Luxembourg
    • Goodyear Innovation Center Luxembourg
    • The Goodyear Tire and Rubber Company

  • Vagelis Harmandaris

    • Institute of Applied and Computational Mathematics FORTH
    • Department of Mathematics and Applied Mathematics, University of Crete
    • Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas
    • University of Crete
    • Computation-based Science and Technology Research Center, The Cyprus Institute, Nicosia
    • University of Crete, Heraklion, GR-71110, Greece
    • Mathematics and Applied Mathematics, University of Crete

  • Manolis Doxastakis

    • Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA
    • Department of Chemical and Biomolecular Engineering, University of Tennessee
    • University of Tennessee