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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Nanostructures, Nanostructuring and Nanosized Soft Matter

CPP 50.2: Vortrag

Freitag, 9. September 2022, 12:45–13:00, H38

The kinetics and free-energy landscape of grain-boundary motion incylinder-forming copolymers — •Niklas Blagojevic and Marcus Müller — Universität Göttingen, Institut für Theoretische Physik

Block copolymers which self-assemble into a dense array of hexagonally-packed cylinders are promising canditates for filtering membranes with pore sizes in the nanometer range used to extract or to purify a substance. The cylinders act as selective transport channels and it is important to align the cylinders along the desired flux direction. A fundamental understanding on how to control the cylinder orientation in the processing of the membrane, however, is incomplete and successful applications have often relied on trial-and-error searches in the high-dimensional space of process parameters.

To gain fundamental understanding about orientation mechanisms of cylindrical copolymer phases, we employ large-scale computer simulations of a particle based model in a highly efficient GPU-parallel implementation with sophisticated free-energy techniques. With this, we study the kinetics of grain-boundary motion of cylindrical copolymer domains -- resembling the (re-)orientation mechanisms -- and the Minimum Free-Energy Path of the associated changes of the domain topology. The simulation study has provided direct insights into the kinetics and the free-energy landscapes of orientation mechanisms and ordering in the early and late stages.