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Focus Session: Atomistic Simulations to understand and Mimic Biomaterials: Where the Nanoscale Matters
SessionMaterial Sciences and HPC
DescriptionProperties of materials are ultimately defined on the molecular scale, but even exa-scale computing does not equip us with the compute power to examine the full macroscopic system of interest on the level of atoms. This talk will give insight into the current and future challenges in (bio)material simulations across scales. I will show how to deduce macroscopic mechanical responses from multi-million-atom polymer and nano-composite systems, which is close to limit in terms of system sizes for today's HPC facilities. Coarsening the system all the way to continuum models allows to further extend the scales, as will be demonstrated for complex hierarchical biomaterials such as silk and nacre.
Professor for Molecular Biomechanics