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Linear Viscoelastic Properties of Polybutadiene Melts and Nanocomposites through Multiscale Simulations

POSTER

Abstract

Predicting the viscoelastic response of polymers is important in relation to a variety of applications of polymers. Due to the broad ranges of time-scales and length-scales that are involved in the dynamics of long polymer chains, the computational prediction of the viscoelastic properties of polymers is challenging and a multiscale simulation methodology is needed. Here we present the results of atomistic and coarse grained simulations for the linear viscoelastic properties of bulk melts of polybutadiene (PB) and the results of atomistic simulations for the viscoleastic properties of PB/Silica nanocomposites. For coarse-grained (CG) simulations, we use a moderately CG model that preserves the chemical identity of the PB chain and the entanglement effects. The CG model has been derived by matching local structural distributions of the CG model to those of the atomistic model through iterative Boltzmann inversion. We focus on the calculation of shear- stress relaxation modulus from the autocorrelation function of shear stresses. Furthermore, the characteristic times of segmental and terminal dynamics that are extracted from shear-stress relaxation modulus are compared to the direct indicators of segmental and chain relaxation times that are measured from the simulation trajectory.

Publication: Some parts of the presentation come from:<br>1- Behbahani, A. F.; Rissanou, A.; Kritikos, G.; Doxastakis, M.; Burkhart, C.; Polin´ska, P.; Harmandaris, V. A. Conformations and Dynamics of Polymer Chains in Cis and Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations: From the Un- entangled to the Entangled Regime. Macromolecules 2020, 53, 6173-6189.<br><br>2- Behbahani, A. F.; Schneider, L.; Rissanou, A.; Chazirakis, A.; Bacova, P.; Jana, P. K.; Li, W.; Doxastakis, M.; Polin´ska, P.; Burkhart, C.; Muller, M.; Harmandaris, V. A. Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip- Spring Simulations. Macromolecules 2021, 54, 2740-2762.

Presenters

  • Alireza Foroozani Behbahani

    FORTH, Greece

Authors

  • Alireza Foroozani Behbahani

    FORTH, 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