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Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations

ORAL

Abstract

The systematic coarse graining of polymeric systems is a usual route to extend the range of spatio-temporal scales and systems accessible to molecular simulations. We present a bottom-up methodology to obtain coarse-grained (CG) models for butadiene copolymers, derived from more than one species of monomers, via detailed atomistic simulations. Each monomer type is represented as a different CG particle. The effective CG interactions are obtained via a dual stage, multi-component, iterative Boltzmann inversion (IBI) optimization scheme, whereby the single component terms of the CG model are obtained from homopolymer simulations. The CG interactions between different CG type particles are obtained from simulation of a symmetric composition copolymer. The proposed optimization scheme is applied on polybutadiene (PB) copolymers consisting of cis-1,4, trans-1,4 and vinyl-1,2 isomers. The derived CG PB copolymer model is examined with respect to its transferability across molecular weights and copolymer compositions. In addition, various PB copolymers across a broad range of compositions are examined. The vinyl component is found to have a large impact on the conformational properties of PB copolymer melts due to the packing imposed by these side groups.

 

This work is supported by the Goodyear Tire & Rubber Company.

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Publication: "Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations"<br>A.N. Rissanou, A. Chazirakis, P. Polinska, C. Burkhart, M. Doxastakis, V. Harmandaris.<br>Under review in Macromolecules (13/09/2021).

Presenters

  • Anastassia Rissanou

    1) Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas, (FORTH) Heraklion, Greece; 2) University of Crete, 1. Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas, (FORTH), Heraklion, Greece; 2. University of Crete, Foundation for Research & Technology-Hellas and Univ. of Crete, Greece

Authors

  • Anastassia Rissanou

    1) Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas, (FORTH) Heraklion, Greece; 2) University of Crete, 1. Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas, (FORTH), Heraklion, Greece; 2. University of Crete, Foundation for Research & Technology-Hellas and Univ. of Crete, Greece

  • Anthony Chazirakis

    1) Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas, (FORTH), Heraklion, Greece. 2) University of Crete, Foundation for Research and Technology-Hellas and Univ. of Crete, Heraklion Crete, Greece

  • Patrycja Polinska

    Goodyear S.A., Avenue Gordon Smith, Colmar-Berg L-7750, Luxembourg., Goodyear S.A., Goodyear S.A., Avenue Gordon Smith, Colmar-Berg L-7750, Luxembourg

  • Craig Burkhart

    The Goodyear Tire & Rubber Company, 142 Goodyear Blvd., Akron, Ohio 44305, USA., The Goodyear Tire and Rubber Company, The Goodyear Tire and Rubber Company, Akron, Ohio, USA

  • Manolis Doxastakis

    University of Tennessee, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA., University of Tennessee, Knoxville, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee, USA, UT Knoxville

  • Vagelis Harmandaris

    1) IACM/FORTH Heraklion, Greece; 2) University of Crete; 3)The Cyprus Institute, Nicosia, Cyprus, University of Crete & FORTH, Greece & The Cyprus Insitute, 1. Institute of Applied and Computational Mathematics, Foundation for Research and Technology Hellas (FORTH), Heraklion Greece. 2. University of Crete; 3. The Cyprus Institute, University of Crete & IACM/FORTH & the Cyprus Institute, The Cypus Institute, Nicosia, Cyprus; Foundation for Research and Technology-Hellas and Univ. of Crete, Heraklion Crete, Greece., Foundation for Research & Technology-Hellas and Univ. of Crete, Greece