We used Langevin dynamics simulations to study coarse-grained knotted copolyelectrolytes, composed by a neutral and a charged segment, in solutions of different salt concentrations, valency, and solvent screening power. We show that the facile variation of these parameters allows for tuning the length and position of the knotted region, which in turn controls the overall metric properties. Specifically, adding either monovalent or divalent ions causes the knot to swell at the expense of the copolyelectrolyte overall size. However, the knot typically straddles the charged-neutral interface in the presence of monovalent counterions, whereas it is attracted on the charged segment with divalent ones. Notably, similar modulations of knot size and position can also be achieved by varying the dielectric constant of the solvent. Our results demonstrate the feasibility of harnessing the solution-mediated balance of electrostatics and conformational entropy toward a facile external tuning of the conformational properties of knotted polymers.

Tuning Knotted Copolyelectrolyte Conformations via Solution Properties / Tagliabue, A; Micheletti, C; Mella, M. - In: MACROMOLECULES. - ISSN 0024-9297. - 55:23(2022), pp. 10761-10772. [10.1021/acs.macromol.2c01933]

Tuning Knotted Copolyelectrolyte Conformations via Solution Properties

Micheletti, C
;
2022-01-01

Abstract

We used Langevin dynamics simulations to study coarse-grained knotted copolyelectrolytes, composed by a neutral and a charged segment, in solutions of different salt concentrations, valency, and solvent screening power. We show that the facile variation of these parameters allows for tuning the length and position of the knotted region, which in turn controls the overall metric properties. Specifically, adding either monovalent or divalent ions causes the knot to swell at the expense of the copolyelectrolyte overall size. However, the knot typically straddles the charged-neutral interface in the presence of monovalent counterions, whereas it is attracted on the charged segment with divalent ones. Notably, similar modulations of knot size and position can also be achieved by varying the dielectric constant of the solvent. Our results demonstrate the feasibility of harnessing the solution-mediated balance of electrostatics and conformational entropy toward a facile external tuning of the conformational properties of knotted polymers.
2022
55
23
10761
10772
10.1021/acs.macromol.2c01933
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/20.500.11767/132152
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