M. Multiscale simulations of polymers and polymer composites

Keynote speakers:

Sinan Keten Northwestern University, USA
Julija Zavadlav Technical University of Munich, Germany
Marco Ellero Basque Center for Applied Mathematics, Spain
Vangelis Harmandaris The Cyprus Institute, Cyprus
Kurt Kremer Max Planck Institute for Polymer Research, Germany

Physical mechanisms responsible for the behaviour of polymers and polymer composites typically take place at a wide range of time and length scales. To capture these appropriately is a true challenge for reliable simulations of this kind of materials: On the one hand, the computational techniques employed here should be able to take into account the relevant time and length scale, but, on the other hand, find a reasonable compromise between computational effort and physical accuracy.

This symposium welcomes contributions focussing on the multiscale computational treatment of polymers and their composites, which are based on profound theoretical knowledge and / or experimental evidence. If specific interest are considerations of structure-property relations and coupled multi-physics problems including, e.g., chemical reactions, biological processes, electromagnetism, or phase transformations. Additionally, uncertainty quantifications related to the aforementioned fields are of specific interest. In terms of materials, possible contributions may discuss materials like

  • thermosets,
  • thermoplastics,
  • elastomers,
  • gels,
  • liquid crystal elastomers,
  • bio-inspired materials as well as composites and nanocomposites thereof.

Further issues to be covered are aspects of

  • structures in 3D (bulk polymers), 2D (membranes), and 1D (fibres including muscle fibres),
  • physical states (melts, solids, semi-crystalline and amorphous polymers) and their evolution (polymerization, curing, and crystallization during processing),
  • mechanical properties (viscoelasticity, plasticity, damage, creep, fracture, adhesion, instability),
  • coupled problems (piezo-elasticity, electro-elasticity, magneto-elasticity, flexo-elasticity, photoelasticity,
  • magneto-rheology, crystallization, effects of physical aging and chemical degradation on the mechanical behaviour),
  • interfacial phenomena like surface and confinement effects, interfaces, and interphases.

Simulation techniques fitting into this minisymposium comprise individual methods like

  • ab initio approaches,
  • molecular dynamics,
  • finite elements,
  • coupling methods including sequential, hierarchical, and domain-decomposition approaches for atomistic-continuum coupling, coarse-graining, and homogenization, as well as phase-field methods,
  • big-data and data-driven strategies, and optimization techniques focusing, e.g., on topology optimization.

Symposium organizers:

Fabrice Detrez Université Gustave Eiffel, France
Andrea Giuntoli University of Groningen, Netherlands
Sebastian Pfaller Friedrich-Alexander-Universität, Germany
Matej Praprotnik National Institute of Chemistry, Slovenia
Maxime Vassaux Université de Rennes, France
Felix Weber Friedrich-Alexander-Universität, Germany