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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Modeling and Simulation of Soft Matter II

CPP 12.2: Vortrag

Montag, 27. März 2023, 15:30–15:45, MER 02

Chirality propagation across length scales: the case of knots in helical polymers — Yani Zhao¹, Jan Rothörl², Pol Besenius³, Peter Virnau², and •Kostas Daoulas¹ — ¹Max Planck Institute for Polymer Research, Mainz, Germany — ²Department of Physics, Johannes Gutenberg University, Mainz, Germany — ³Department of Chemistry, Johannes Gutenberg University, Mainz, Germany

We use computer simulations to investigate the effect of helicity in isolated polymers on the topological chirality of their knots. Polymers are described by worm-like chains (WLC), where chiral coupling between segments promotes helical conformations. The sign and magnitude of the coupling coefficient u determine the sense and strength of helicity. The excluded volume is adjusted via the radius R of a hard sphere placed at each WLC segment. Open and compact helices are, respectively, obtained for R that is zero or smaller than the length of the WLC bond, and R that is a few times larger than the bond length. We perform Monte Carlo sampling of polymer conformations for u spanning a broad range of values, from achiral polymers to polymers with well-developed helices. First, we demonstrate that the coil-helix transition in our model is not a phase transition but a crossover. Next, we perform statistical analysis of knotted polymer conformations and demonstrate that the sense of polymer helicity, left- or right-handed, influences the handedness of molecular knots and identify a generic mechanism that underlies this effect.