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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.

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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