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Confined Polymer Between Rough Silica Surfaces: An Atomistic Simulation Study

ORAL

Abstract

We use atomistic molecular dynamics simulations to get an insight on the behavior of polybutadiene and polyisoprene films, confined between realistic amorphous silica surfaces. Characteristic polymer conformations and relaxation times are analyzed as a function of polymer-surface separation, chain length and the thickness of the polymer film. Particular attention is paid to the estimation of the width of the polymer/silica interphase from static as well as dynamical properties. In contrast to the polymer behavior on ideal perfectly planar surfaces, the perpendicular as well as the lateral motion of the polymer chains in the vicinity of the rough surfaces is altered.
Moreover, interfacial tension for both types of polymers is calculated and the results are further compared to the case of the smooth graphite substrate.

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Presenters

  • Petra Bačová

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

Authors

  • Petra Bačová

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

  • Wei Li

    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

  • 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

  • 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

  • Marcus Mueller

    Institute for Theoretical Physics, Georg-August-Universität Göttingen, Institute for Theoretical Physics, Georg-August University Göttingen, Intitute for Theoretical Physics, University of Goettingen, Germany

  • 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