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
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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 |
| Zugehörige Links: | |
| 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 |
| Zusätzliche Informationen: | 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 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 23 Aug 2021 12:13 |
| Letzte Änderung: | 02 Aug 2024 12:36 |
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- Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs. (deposited 23 Aug 2021 12:13) [Gegenwärtig angezeigt]
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