Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II
CPP 14.7: Vortrag
Montag, 9. März 2026, 18:45–19:00, ZEU/LICH
Self-Assembly of Porphyrin-Based Monomers into Supramolecular Polymers — •Mira Mors1, Hanna Rieger2, Oliver Stach2, Thomas Speck1, and Pol Besenius2 — 1Institute for Theoretical Physics IV, University of Stuttgart, Germany — 2Department of Chemistry, Johannes Gutenberg-University Mainz, Germany
Through a combination of computational modeling and experiments, we investigate the assembly pathways of water-soluble supramolecular porphyrin-peptide amphiphiles. Our computational approach employs a coarse-grained, nine-bead planar model that captures the essential molecular interactions. Simulations show that stronger interactions promote polymerization, whereas increased monomer flexibility hinders it, consistent with experiments in which an additional glycine is introduced into the peptide arms. The observed power-law dependence of the polymerization half-time suggests a nucleation-elongation-aggregation pathway; however, experiments show no concentration-dependent aggregation. To probe oligomer stability, we apply a simplified free energy model and enhance sampling by generating a grand canonical system to map free energies across cluster sizes. Aggregation kinetics are additionally studied by solving the rate equations explicitly and using moment-based approaches. These analyses reproduce the dynamics from low to high interaction strengths, highlighting the vital role of recombination in the polymerization regime. Overall, our results provide a framework for a better understanding of supramolecular polymerization under varying conditions.
Keywords: self-assembly; supramolecular polymers; aggregation kinetics; simulations; computational modeling