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B6: 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.


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