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Construction of a highly coarse-grained model for cis-polybutadiene with slip-springs for rheological properties

ORAL

Abstract

We present a method to use dynamical observables from atomist and Lennard-Jones beads spring simulations to construct a highly coarse-grained model via a top-down parameter matching.
As a result of the coarse-graining the nonbonded interactions are soft in this model, hence we represent entanglements via slip-springs.

Parameter passing for the equilibrium static properties is well understood.
For dynamic properties, this is more challenging as the system exhibit a spectrum of relaxation times.
Our model allows a decoupled tuning of both effects, such that we can match both, the time scales and the average number of fluctuating slip-springs to mimic entanglement effects.
The matching is performed for shorter chains and successfully transferred to higher molecular weights.

Our model allows simulations with molecular weights up to 100 000 g/mol for up to 100 µs with an implementation based on HOOMD-blue for GPU hardware.
This enables measurements of the stress autocorrelation function G(t) to predict rheological properties.

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Presenters

  • Ludwig Schneider

    Institute for Theoretical Physics, Georg-August University Göttingen

Authors

  • Ludwig Schneider

    Institute for Theoretical Physics, Georg-August University Göttingen

  • Alireza Behbahani

    Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas, Foundation for Research and Technology - Hellas

  • Anastassia Rissanou

    Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas, FORTH/IESL, Heraklion Crete, Greece

  • 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

  • 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

  • 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