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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 58: Modelling and Simulation of Soft Matter I (joint session CPP/DY)
CPP 58.3: Vortrag
Mittwoch, 18. März 2020, 10:15–10:30, ZEU 255
Polymer Architectures by Chain Walking Catalysis - Theory, Simulations, and Experiments — •Ron Dockhorn1, Laura Plüschke1,2, Albena Lederer1,2, Jan Merna3, and Jens-Uwe Sommer1,2 — 1Leibniz-Institut für Polymerforschung Dresden e.V., D-01069 Dresden, Germany — 2Technische Universität Dresden, Institute for Theoretical Physics, D-01069 Dresden, Germany — 3University of Chemistry and Technology Prague, CZ-16628 Praha, Czech Republic
Recently developed chain walking catalysis is an elegant approach to synthesize branched polyethylenes (CWPE) with controllable structure and properties. The catalyst is able to walk along the polymer and to polymerize ethylene and α-olefines into complex topologies depending on pressure, temperature, and olefine concentration introducing branch-on-branch structures. Coarse-grained Monte Carlo simulations utilizing the bond fluctuation model of the CWPE are performed to investigate the influence of the walking mechanism on the polymer architecture. For slow walking rates the structure growths with linear chain extensions, whereas fast walking rates promote dendritic growth of the polymer. The crossover regime is characterized by linear global features and dendritic local substructures contrary to randomly hyperbranched systems. Indeed, the obtained CWPE systems have characteristics of dendritic bottle brushes and the degree of branching can be adjusted by the walking rate of the catalyst. These findings are aimed to understand the physical properties of the CWPE structures and to improve the synthesis of a new class of hyperbranched molecules.