Conformations and Dynamics of Polymer Chains in Cis and Trans Poly(butadiene)/Silica Nanocomposites through Atomistic Simulations: From the Unentangled to the Entangled Regime

POSTER

Abstract

We present a detailed investigation of the
conformations and the dynamics of cis and trans poly(butadiene) (PB) chains in PB/spherical-silica nanocomposites, through long time atomistic molecular dynamics simulations at 413 K, well above Tg.
PB chains of different lengths, covering the range from the unentangled to the mildly entangled regime are analyzed.
The systems contain 30 wt % (≈ 12 vol %) silica NPs of diameter ≈ 4 nm.
The nanocomposites are studied through analyzing: (i) interfacial packing and the dimensions of the PB chains; (ii) statistics of the train, bridge, loop, and tail conformations and the coupling between segmental orientational dynamics and chain conformations; (iii) the orientational and translational dynamics of the polymer chains, and the desorption kinetics of chains and segments.
The dimensions of PB chains, excluding a small fraction of chains that wrap
around the NP, are not modified.
The segmental and terminal dynamics of PB chains slow down in the nanocomposites. At long times, bridge segments, exhibit a slow orientational decorrelation.
The correlation times for the desorption of segments and chains, are much larger
than the segmental and end-to-end-vector correlation times, respectively.

*This work is supported by the Goodyear Tire and Rubber Company

Presenters

  • Alireza Foroozani Behbahani

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

Authors

  • Alireza Foroozani Behbahani

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

  • Anastassia Rissanou

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

  • Giorgos Kritikos

    • Institute of Applied and Computational Mathematics FORTH

  • 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

  • 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