Atomistic and Systematic Coarse-Grained Models of Polybutadiene Copolymers with Various Microstructure

ORAL

Abstract

The current study focuses on the development of rigorous coarse-grained (CG) models for specific microstructures of polybutadiene (PB) systems. Atomistic Molecular Dynamics simulations for different stereo-chemistries of PB (1,4cis PB; 1,4tarns PB; 1,2vinyl PB) were executed. A complete validation of the atomistic model was performed by comparing its predictions on the structural and dynamical properties of bulk PB with available experimental data. Then, a database (library) of CG interaction potentials was developed using the atomistic data via the Iterative Boltzmann Procedure. The CG potentials database involves several interaction terms: (a) two-body (CG bonds), (b) three-body (CG angles), four-body (CG dihedrals), and (d) pair CG non-bonded contributions. The library includes terms for all PB stereo-chemistries. The transferability of the CG model in terms of both molecular weight and stereo-chemistry (from stereo-regular PB melts to copolymers of various cis:trans:vinyl compositions) is thoroughly examined. Using the new CG PB potential, simulations of high molecular weight PB copolymers with various microstructures are performed and their properties are predicted as a function of the microstructure composition.

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

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Presenters

  • 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

Authors

  • 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

  • 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

  • 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