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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 2: Modeling and Simulation of Soft Matter I

CPP 2.3: Talk

Monday, March 18, 2024, 10:15–10:30, H 0107

Mesoscopic modeling of dynamically helical polymers — Keerti Chauhan¹, Maurice Schmitt², Peter Virnau², and •Kostas Daoulas¹ — ¹Max Planck Institute for Polymer Research, Mainz, Germany — ²Department of Physics, Johannes Gutenberg University, Mainz, Germany

Synthetic helical polymers are interesting for applications including catalysis, chirality recognition, and templating assembly of functional molecules. Some of these polymers, exhibit dynamic helicity: their conformations can randomly switch between left- and right-handed helical senses because of moderate inversion barriers. The helicity of dynamical polymers can be controlled by "doping" their chain with small chiral groups. So far, the influence of biasing groups on helicity has been investigated on the basis of 1D Ising models, which have explained cooperative effects such as majority rules and sergeants-and-soldiers behavior. However 1D Ising models cannot describe the structure of a polymer in three dimensional space. Therefore we develop a mesoscopic molecular model for dynamical helical polymers, combining a worm-like chain representation with special chiral potentials [1]. We investigate conformational properties of helical polymers in dilute solutions with emphasis on topology.

[1] Y. Zhao, J. Rothörl, P. Besenius, P. Virnau, and K. Ch. Daoulas, ACS Macro Lett. 12, 234 (2023)

Keywords: chirality; helical polymers; mesoscopic simulations