We study the emerging self-organization in active ring suspensions, focusing on how the rings' orientational order and geometric entanglement vary with density and spatial confinement. To quantify entanglement, we introduce the wrapping number, a pairwise measure of ring interpenetration, while orientational order is characterized by the alignment of the normal vectors to the rings' osculating planes. Both wrapping number and alignment distinguish active from passive systems, and their combination aptly identifies the self-organized states that emerge with the onset of activity. Mutual-information analysis reveals a significant correlation between the alignment and wrapping number across all considered active conditions. However, self-organization displays a nonmonotonic dependence on the activity-induced entanglement. Specifically, moderate wrapping stabilizes contacts of neighboring aligned rings, while excessive entanglement disrupts the alignment. We show that this competition arises because an increasing entanglement interferes with the planar conformations required to form aligned stacks. Given the simplicity of this microscopic mechanism, analogous effects may occur more generally in polymer systems, where the degree of entanglement is regulated by out-of-equilibrium effects.

Geometrical Entanglement and Alignment Regulate Self-Organization in Active Ring Polymer Suspensions / Miranda-Lopez, Juan Pablo; Locatelli, Emanuele; Micheletti, Cristian; Levis, Demian; Valeriani, Chantal. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 21:23(2025), pp. 11910-11919. [10.1021/acs.jctc.5c01300]

Geometrical Entanglement and Alignment Regulate Self-Organization in Active Ring Polymer Suspensions

Micheletti, Cristian;
2025-01-01

Abstract

We study the emerging self-organization in active ring suspensions, focusing on how the rings' orientational order and geometric entanglement vary with density and spatial confinement. To quantify entanglement, we introduce the wrapping number, a pairwise measure of ring interpenetration, while orientational order is characterized by the alignment of the normal vectors to the rings' osculating planes. Both wrapping number and alignment distinguish active from passive systems, and their combination aptly identifies the self-organized states that emerge with the onset of activity. Mutual-information analysis reveals a significant correlation between the alignment and wrapping number across all considered active conditions. However, self-organization displays a nonmonotonic dependence on the activity-induced entanglement. Specifically, moderate wrapping stabilizes contacts of neighboring aligned rings, while excessive entanglement disrupts the alignment. We show that this competition arises because an increasing entanglement interferes with the planar conformations required to form aligned stacks. Given the simplicity of this microscopic mechanism, analogous effects may occur more generally in polymer systems, where the degree of entanglement is regulated by out-of-equilibrium effects.
2025
21
23
11910
11919
https://doi.org/10.1021/acs.jctc.5c01300
https://arxiv.org/abs/2507.22784
Miranda-Lopez, Juan Pablo; Locatelli, Emanuele; Micheletti, Cristian; Levis, Demian; Valeriani, Chantal
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/150417
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