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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.57: Poster
Montag, 17. März 2025, 19:00–21:00, P4
Exploring the role of defects in polymer networks through simulations of 4-armed polymers — •Sayam Bandyopadhyay1,2, Sebastian Seiffert3, and Arash Nikoubashman1,2 — 1Leibniz-Institut für Polymerforschung Dresden e.V., 01069 Dresden, Germany — 2Institut für Theoretische Physik, Technische Universität Dresden, 01069 Dresden, Germany — 3Department of Chemistry, Johannes Gutenberg Universität Mainz, 55128 Mainz, Germany
We simulated polymer networks formed by coarse-grained tetra-PEG (tPEG) macromolecules to investigate the effects of (connectivity) defects on network dynamics. We modeled both homoleptic and heteroleptic systems, where we modeled non-covalent bonds between functionalized end groups using an inverted Gaussian potential to control valency. The network structure was quantified through the fraction of bonded end groups and the radial distribution functions of attractive beads. Polymer mobility was characterized by examining the mean square displacement of individual tPEG molecules after gelation. To explore the impact of defects, we systematically altered the defect density by incorporating tPEG chains with inert end groups in the homoleptic systems and by varying the stoichiometry in the heteroleptic mixtures. Additionally, we examined how the bending stiffness of the polymers influenced network structure and dynamics, finding a marked slowing down with increasing stiffness. These findings provide new insights into the factors governing the role of defects in the structure and dynamics of polymer networks.
Keywords: Gels; Network; Defects; Homoleptic; Heteroleptic