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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 58: Modelling and Simulation of Soft Matter I (joint session CPP/DY)

CPP 58.1: Hauptvortrag

Mittwoch, 18. März 2020, 09:30–10:00, ZEU 255

Structure and dynamics of semiflexible polymers in bulk and confinement — •Arash Nikoubashman — Institut für Physik, Johannes Gutenberg Universität Mainz, Mainz, Deutschland

Semiflexible macromolecules are important constituents of living matter and also find various applications as versatile materials, in particular due to their possible liquid crystalline order. To better understand these systems, we employed coarse-grained molecular dynamics simulations to study lyotropic solutions of semiflexible polymers in the bulk as well as in confinement over a wide range of monomer densities, persistence lengths, and contour lengths. In bulk systems, we observed an isotropic-nematic transition and a nematic-smectic transition as the persistence length and monomer density were increased. Further, we found that semiflexible polymers exhibited a much lower diffusivity and higher shear viscosity compared to their flexible counterparts. Under spherical confinement, we discovered that densely packed semiflexible polymers could not anymore exhibit uniform nematic order when their contour length became of the same order as the sphere radius. Instead, confinement led to the emergence of topological defects on the sphere surface with competing ordering in the interior of the sphere. Each of the configuration variables including chain length, chain stiffness, packing density, and shell thickness uniquely affected the ordering, including the nature and relative orientation of the defects on the surface.