Unconcatenated ring polymers in concentrated solutions and melt are remarkably well described as double-folded conformations on randomly branched primitive trees. This picture though contrasts recent evidence for extensive intermingling between close-by rings in the form of long-lived topological constraints or threadings. Here, we employ the concept of ring minimal surface to quantify the extent of threadings in polymer solutions of the double-folded rings vs rings in equilibrated molecular dynamics computer simulations. Our results show that the double-folded ring polymers are significantly less threaded compared to their counterparts at equilibrium. Second, threadings form through a slow process whose characteristic time-scale is of the same order of magnitude as that of the diffusion of the rings in solution. These findings are robust, being based on universal (model-independent) observables as the average fraction of threaded length or the total penetrations between close-by rings and the corresponding distribution functions.

Threading of Unconcatenated Ring Polymers at High Concentrations: Double-Folded vs Time-Equilibrated Structures / Smrek, Jan; Kurt, Kremer; Rosa, Angelo. - In: ACS MACRO LETTERS. - ISSN 2161-1653. - 8:2(2019), pp. 155-160. [10.1021/acsmacrolett.8b00828]

Threading of Unconcatenated Ring Polymers at High Concentrations: Double-Folded vs Time-Equilibrated Structures

Smrek, Jan
Membro del Collaboration group
;
Angelo Rosa
Membro del Collaboration group
2019

Abstract

Unconcatenated ring polymers in concentrated solutions and melt are remarkably well described as double-folded conformations on randomly branched primitive trees. This picture though contrasts recent evidence for extensive intermingling between close-by rings in the form of long-lived topological constraints or threadings. Here, we employ the concept of ring minimal surface to quantify the extent of threadings in polymer solutions of the double-folded rings vs rings in equilibrated molecular dynamics computer simulations. Our results show that the double-folded ring polymers are significantly less threaded compared to their counterparts at equilibrium. Second, threadings form through a slow process whose characteristic time-scale is of the same order of magnitude as that of the diffusion of the rings in solution. These findings are robust, being based on universal (model-independent) observables as the average fraction of threaded length or the total penetrations between close-by rings and the corresponding distribution functions.
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https://doi.org/10.1021/acsmacrolett.8b00828
Smrek, Jan; Kurt, Kremer; Rosa, Angelo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/86414
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