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NIC Excellence Project October 2021

The NIC Peer Review Board regularly awards the title "NIC Excellence Project" to outstanding simulation projects. At its October meeting, the board decided to honour Prof. Kurt Kremer (Max Planck Institute for Polymer Research) for his project entitled “Bridging drastically coarse-grained and microscopic descriptions in hierarchical modeling of Soft Matter. Application: non-linear viscoelasticity of polymer melts”.

This project investigates molecular-level mechanisms underlying polymer rheology for strong deformations, which presents tremendous challenges for basic science and industrial processing. Prof. Kremer and his group study these mechanisms by emulating rheological experiments with molecular dynamics simulations. The computational experiments must start from equilibrated samples of molten polymers that are much longer than the entanglement length – the average number of monomers between two consecutive topological constraints on chain motion. To this end, a novel strategy has been developed based on the hierarchical fine-graining of polymer melts. This backmapping method proceeds from blob-based chains down to the microscopic description and is applicable to generic polymer models (bead-spring) as well as actual materials, for example polystyrene. For more details, please visit http://www.john-von-neumann-institut.de/nic/kremer.

Contact: Dr. Alexander Trautmann, coordination-office@fz-juelich.de


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