Dynamics and Rheology of <i>cis</i>-1,4-Polybutadiene melts through Systematic Bottom-up Coarse-grained Simulations

ORAL

Abstract

Due to the broad range of time and length scales involved, the simulation of high molecular weight polymer melts is not straightforward.
Here we present the results of coarse-grained (CG) simulations for the dynamics and linear viscoelastic properties of cis-1,4-polybutadiene (cPB) melts. The CG model is parametrized based on an atomistic model.
At the CG level, atoms of one monomer of cPB are mapped into one CG bead. The model is a moderately CG presentation of cPB which preserves its chemical identity. Also, the nonbonded interactions of the model are hard enough to prevent chain crossings and preserving entanglement effects. The CG potentials are derived by matching local structural distributions of the CG model to those of
the atomistic model through iterative Boltzmann inversion. For matching CG and atomistic dynamics, the CG time is scaled by a time scaling factor, which compensates its lower monomeric friction coefficient. Time scaling factor is chain length dependent, however, it converges to a constant value for large chains. cPB chains of various lengths, covering the range from the unentangled to the moderately entangled regime are studied. The simulation results are compared with the experimental data.

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

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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

  • Ludwig Schneider

    • Institute for Theoretical Physics, Georg-August University Göttingen

  • 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

  • Antonis Chazirakis

    • 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)
    • University of Crete

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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