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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 29: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods III
CPP 29.5: Vortrag
Dienstag, 10. März 2026, 15:00–15:15, ZEU/0255
Thermal properties of a knotted diblock copolymer ring — •Neda Abbasi Taklimi1, Franco Ferrari1, Marcin Radoslaw Piatek1, and Luca Tubiana2 — 1Institute of Physics, University of Szczecin, Wielkopolska15, 70-451 Szczecin, Poland — 2INFN-TIFPA, Trento Institute for Fundamental Physics and Applications, Via Sommarive 14, I-38123 Trento, Italy
The phase transitions and geometrical properties of diblock copolymers have been studied extensively; however, few studies have addressed knotted structures under varying monomer distributions and solvent quality. Here, we present a computational study of how topological constraints and block lengths affect the behavior of a single diblock copolymer ring. We used the Wang-Landau Monte Carlo algorithm and a coarse-grained model on a simple cubic lattice with an implicit solvent to explore thermal and structural properties. In the AB model, A-type monomers are self-repulsive, B-type monomers are self-attractive, and AB interactions are neutral; the solvent is good for A-type and poor for B-type monomers at low temperatures.
We computed key properties, including heat capacity, radius of gyration of individual blocks and the whole ring, number of contacts (AA, BB, AB), and knot length. Our results reveal several phase transitions for specific monomer distributions and topologies. Subtle changes in monomer distribution lead to transitions between knotlocalization and delocalization at low temperatures, driven by the competition between entropic and energetic contributions to the free energy.
Keywords: Polymer conformation & topology; Polymer knots; Ring polymer; Wang-Landau Monte Carlo algorithm; Monomer distributions