Zur NavigationLogin


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.


This page uses cookies. By continuing to visit this site you agree to our use of cookies.

More info