Topological validation of coarse-grained polymer models (B06)

• Subject Area: Experimental and Theoretical Physics of Polymers
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

We use single-chain topology ─ polymer knots ─ to validate mesoscopic models and hierarchical backmapping schemes for bulk high-molecular-weight polymer melts. In the previous funding period, we identified conditions when mesoscopic models can quantitatively reproduce knotting properties, and backmapping strategies that deliver samples with consistent knotting behaviour. In the future, we plan to extend these studies to polymer films, nematic polymer liquid crystals, and chiral polymers. Furthermore, we will study the influence of knotting on material properties.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Co-Applicant Institution: Max-Planck-Institut für Polymerforschung
• Project Heads: Privatdozent Dr. Kostas Ch. Daoulas; Dr. Peter Virnau