Effects of Knotting on the Collapse of Active Ring Polymers
ORAL
Abstract
We use numerical simulations to study tangentially active flexible ring polymers with different knot topologies. Simple, unknotted active rings display a transition from an extended phase to a collapsed one upon increasing the degree of polymerization. We find that topology has a significant effect on the polymer size at which the collapse takes place, with twist knots collapsing earlier than torus knots. Increasing knot complexity further accentuates this difference, as the collapse point of torus knots grows linearly with the minimum crossing number of the knot while that of twist knots shrinks, eventually canceling the actively stretched regime altogether. This behavior is a consequence of the ordered configuration of torus knots in their stretched active state, featuring an effective alignment for non-neighboring bonds which increases with the minimal crossing number. Twist knots do not feature ordered configurations or bond alignment, increasing the likelihood of collisions, leading to collapse. These results show that topology yields a degree of control on the properties of active ring polymers, and can be used to tune them. At the same time, they suggest that activity might introduce a bias for torus knots, as complex twist knots cannot be formed in extended active polymers.
*This work has been supported by the project "SCOPE - Selective Capture Of Metals by Polymeric spongEs" funded by the MIUR Progetti di Ricerca di Rilevante Interesse Nazionale (PRIN) Bando 2022 (Grant No. 2022RYP9YT). The authors acknowledge the CINECA award under the ISCRA initiative, for the availability of high-performance computing resources and support. D.B. and L.T. thank the UniTN HPC cluster for offering the computing resources. L.T. acknowledges support from ICSC - Centro Nazionale di Ricerca in HPC, Big Data and Quantum computing, funded by the European Union under NextGenerationEU.
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Publication:D. Breoni, E. Locatelli, L. Tubiana, Macromolecules, 58, 19, 10677–10685 (2025) D. Breoni, E. Locatelli, L. Tubiana, arXiv:2507.08391v2 (2025)