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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.
In: Journal of Physics: Condensed Matter, 2021, 33 (24)
doi: 10.26083/tuprints-00019339
Artikel, Zweitveröffentlichung, Verlagsversion

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2021
Autor(en): Wu, Zhenghao ; Alberti, Simon A. N. ; Schneider, Jurek ; Müller-Plathe, Florian
Art des Eintrags: Zweitveröffentlichung
Titel: Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs
Sprache: Englisch
Publikationsjahr: 2021
Publikationsdatum der Erstveröffentlichung: 2021
Verlag: IOP Publishing
Titel der Zeitschrift, Zeitung oder Schriftenreihe: Journal of Physics: Condensed Matter
Jahrgang/Volume einer Zeitschrift: 33
(Heft-)Nummer: 24
Kollation: 11 Seiten
DOI: 10.26083/tuprints-00019339
URL / URN: https://tuprints.ulb.tu-darmstadt.de/19339
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Herkunft: Zweitveröffentlichung aus gefördertem Golden Open Access
Kurzbeschreibung (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.

Status: Verlagsversion
URN: urn:nbn:de:tuda-tuprints-193399
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Keywords: polymer knotting, slip-spring, molecular modelling

Sachgruppe der Dewey Dezimalklassifikatin (DDC): 500 Naturwissenschaften und Mathematik > 540 Chemie
Fachbereich(e)/-gebiet(e): 07 Fachbereich Chemie
07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Anorganische Chemie
07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie
Hinterlegungsdatum: 23 Aug 2021 12:13
Letzte Änderung: 31 Aug 2021 05:23
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