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Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs

Wu, Zhenghao ; Alberti, Simon A. N. ; Schneider, Jurek ; Müller-Plathe, Florian (2021):
Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs. (Publisher's Version)
In: Journal of Physics: Condensed Matter, 33 (24), IOP Publishing, ISSN 0953-8984, e-ISSN 1361-648X,
DOI: 10.26083/tuprints-00019339,
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Item Type: Article
Origin: Secondary publication via sponsored Golden Open Access
Status: Publisher's Version
Title: Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs
Language: English
Abstract:

We analyse the knotting behaviour of linear polymer melts in two types of soft-core models, namely dissipative-particle dynamics and hybrid-particle-field models, as well as their variants with slip-springs which are added to recover entangled polymer dynamics. The probability to form knots is found drastically higher in the hybrid-particle-field model compared to its parent hard-core molecular dynamics model. By comparing the knottedness in dissipative-particle dynamics and hybrid-particle-fieldmodels with and without slip-springs, we find the impact of slip-springs on the knotting properties to be negligible. As a dynamic property, we measure the characteristic time of knot formation and destruction, and find it to be (i) of the same order as single-monomer motion and (ii) independent of the chain length in all soft-core models. Knots are therefore formed and destroyed predominantly by the unphysical chain crossing. This work demonstrates that the addition of slip-springs does not alter the knotting behaviour, and it provides a general understanding of knotted structures in these two soft-core models of polymer melts.

Journal or Publication Title: Journal of Physics: Condensed Matter
Journal volume: 33
Number: 24
Publisher: IOP Publishing
Collation: 11 Seiten
Classification DDC: 500 Naturwissenschaften und Mathematik > 540 Chemie
Divisions: 07 Department of Chemistry > Fachgebiet Anorganische Chemie
07 Department of Chemistry > Physical Chemistry
Date Deposited: 23 Aug 2021 12:13
Last Modified: 23 Aug 2021 12:13
DOI: 10.26083/tuprints-00019339
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-193399
Additional Information:

Keywords: polymer knotting, slip-spring, molecular modelling

URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/19339
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