We use Langevin dynamics simulations to study the knotting properties of copolyelectrolyte rings carrying neutral segments. We show that by solely tuning the relative length of the neutral and charged blocks, one can achieve different combinations of knot contour position and size. Strikingly, the latter is shown to vary nonmonotonically with the length of the neutral segment; at the same time, the knot switches from being pinned at the block's edge to becoming trapped inside it. Model calculations relate both effects to the competition between two adversarial mechanisms: the energy gain of localizing one or more of the knot's essential crossings on the neutral segment and the entropic cost of such localization. Tuning the length of the neutral segment sets the balance between the two mechanisms and hence the number of localized essential crossings, which in turn modulates the knot's size. This general principle ought to be useful in more complex systems, such as multiblock copolyelectrolytes, to achieve a more granular control of topological constraints.

Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment / Tagliabue, A.; Micheletti, C.; Mella, M.. - In: ACS MACRO LETTERS. - ISSN 2161-1653. - 10:11(2021), pp. 1365-1370. [10.1021/acsmacrolett.1c00453]

Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment

Micheletti, C.
;
2021-01-01

Abstract

We use Langevin dynamics simulations to study the knotting properties of copolyelectrolyte rings carrying neutral segments. We show that by solely tuning the relative length of the neutral and charged blocks, one can achieve different combinations of knot contour position and size. Strikingly, the latter is shown to vary nonmonotonically with the length of the neutral segment; at the same time, the knot switches from being pinned at the block's edge to becoming trapped inside it. Model calculations relate both effects to the competition between two adversarial mechanisms: the energy gain of localizing one or more of the knot's essential crossings on the neutral segment and the entropic cost of such localization. Tuning the length of the neutral segment sets the balance between the two mechanisms and hence the number of localized essential crossings, which in turn modulates the knot's size. This general principle ought to be useful in more complex systems, such as multiblock copolyelectrolytes, to achieve a more granular control of topological constraints.
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https://pubs.acs.org/doi/pdf/10.1021/acsmacrolett.1c00453
https://pubs.acs.org/doi/pdf/10.1021/acsmacrolett.1c00453
Tagliabue, A.; Micheletti, C.; Mella, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/126399
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