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B6 (N): Topological validation of coarse-grained polymer models

In this project we will validate mesoscopic coarse-grained models by using topological identifiers. We focus on different popular coarse-grained (CG) models with soft interactions. We propose to use molecular knots as quantifiers to test if equilibration of topology is reached. Furthermore, we plan to conduct large-scale molecular dynamics simulations of fine-grained models to study the occurrence of knots in melts as a function of chain length and stiffness, density and confinement. This data will serve as a reference against which performance and structures of coarse-grained models will be validated. It will also provide insight into a relatively unexplored area of polymer topology and allow us to test concepts from polymer physics such as the ideality assumption.

Funding for this project has started in July 2018.

Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
Luca Tubiana, Hideki Kobayashi, Raffaello Potestio, Burkhard Duenweg, Kurt Kremer, Peter Virnau, Kostas Daoulas
Journal of Physics: Condensed Matter, (2021);

Can Soft Models Describe Polymer Knots?
Jianrui Zhang, Hendrik Meyer, Peter Virnau, Kostas Ch. Daoulas
Macromolecules 53 (23), 10475-10486 (2020);

Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT
Cristina Greco, Anton Melnyk, Kurt Kremer, Denis Andrienko, Kostas Ch. Daoulas
Macromolecules 52 (3), 968-981 (2019);

Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts
Hendrik Meyer, Eric Horwath, Peter Virnau
ACS Macro Letters 7 (6), 757-761 (2018);


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