Can Polymer Helicity Affect Topological Chirality of Polymer Knots?
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- Yani Zhao
- Jan Rothoerl
- Pol Besenius
- Peter Virnau
- Kostas Ch Daoulas
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:001025559200001&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1021/acsmacrolett.2c00600
- eISSN
- 2161-1653
- Externe Identifier
- Clarivate Analytics Document Solution ID: L8FI1
- PubMed Identifier: 36706453
- Ausgabe der Veröffentlichung
- 2
- Zeitschrift
- ACS MACRO LETTERS
- Paginierung
- 234 - 240
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Titel
- Can Polymer Helicity Affect Topological Chirality of Polymer Knots?
- Sub types
- Article
- Early Access
- Ausgabe der Zeitschrift
- 12
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Autoren
- Yani Zhao
- Jan Rothörl
- Pol Besenius
- Peter Virnau
- Kostas Ch Daoulas
- DOI
- 10.1021/acsmacrolett.2c00600
- eISSN
- 2161-1653
- ISSN
- 2161-1653
- Ausgabe der Veröffentlichung
- 2
- Zeitschrift
- ACS Macro Letters
- Sprache
- en
- Online publication date
- 2023
- Paginierung
- 234 - 240
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Herausgeber
- American Chemical Society (ACS)
- Herausgeber URL
- http://dx.doi.org/10.1021/acsmacrolett.2c00600
- Datum der Datenerfassung
- 2023
- Titel
- Can Polymer Helicity Affect Topological Chirality of Polymer Knots?
- Ausgabe der Zeitschrift
- 12
Datenquelle: Crossref
- Abstract
- We investigate the effect of helicity in isolated polymers on the topological chirality of their knots with computer simulations. Polymers are described by generic worm-like chains (WLC), where helical conformations are promoted by chiral coupling between segments that are neighbors along the chain contour. The sign and magnitude of the coupling coefficient <i>u</i> determine the sense and strength of helicity. The corrugation of the helix is adjusted via the radius <i>R</i> of a spherical, hard excluded volume around each WLC segment. Open and compact helices are, respectively, obtained for <i>R</i> that is either zero or smaller than the length of the WLC bond, and <i>R</i> that is a few times larger than the bond length. We use a Monte Carlo algorithm to sample polymer conformations for different values of <i>u</i>, spanning the range from achiral polymers to chains with well-developed helices. Monitoring the average helix torsion and fluctuations of chiral order as a function of <i>u</i>, for two very different chain lengths, demonstrates that the coil-helix transition in this model is not a phase transition but a crossover. Statistical analysis of conformations forming the simplest chiral knots, 3<sub>1</sub>, 5<sub>1</sub>, and 5<sub>2</sub>, demonstrates that topological mirror symmetry is broken─knots formed by helices with a given sense prefer one handedness over the other. For the 3<sub>1</sub> and 5<sub>1</sub> knots, positive helical sense favors positive handedness. Intriguingly, an opposite trend is observed for 5<sub>2</sub> knots, where positive helical sense promotes negative handedness. We argue that this special coupling between helicity and topological chirality stems from a generic mechanism: conformations where some of the knot crossings are found in "braids" formed by two tightly interwoven sections of the polymer.
- Addresses
- Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
- Autoren
- Yani Zhao
- Jan Rothörl
- Pol Besenius
- Peter Virnau
- Kostas Ch Daoulas
- DOI
- 10.1021/acsmacrolett.2c00600
- eISSN
- 2161-1653
- Externe Identifier
- PubMed Identifier: 36706453
- PubMed Central ID: PMC9948535
- Funding acknowledgements
- Deutsche Forschungsgemeinschaft: 233630050-TRR 146
- Open access
- true
- ISSN
- 2161-1653
- Ausgabe der Veröffentlichung
- 2
- Zeitschrift
- ACS macro letters
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2023
- Open access status
- Open Access
- Paginierung
- 234 - 240
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Publisher licence
- CC BY
- Datum der Datenerfassung
- 2023
- Titel
- Can Polymer Helicity Affect Topological Chirality of Polymer Knots?
- Sub types
- rapid-communication
- Journal Article
- Ausgabe der Zeitschrift
- 12
Files
https://europepmc.org/articles/PMC9948535?pdf=render
Datenquelle: Europe PubMed Central
- Abstract
- We investigate the effect of helicity in isolated polymers on the topological chirality of their knots with computer simulations. Polymers are described by generic worm-like chains (WLC), where helical conformations are promoted by chiral coupling between segments that are neighbors along the chain contour. The sign and magnitude of the coupling coefficient u determine the sense and strength of helicity. The corrugation of the helix is adjusted via the radius R of a spherical, hard excluded volume around each WLC segment. Open and compact helices are, respectively, obtained for R that is either zero or smaller than the length of the WLC bond, and R that is a few times larger than the bond length. We use a Monte Carlo algorithm to sample polymer conformations for different values of u, spanning the range from achiral polymers to chains with well-developed helices. Monitoring the average helix torsion and fluctuations of chiral order as a function of u, for two very different chain lengths, demonstrates that the coil-helix transition in this model is not a phase transition but a crossover. Statistical analysis of conformations forming the simplest chiral knots, 31, 51, and 52, demonstrates that topological mirror symmetry is broken─knots formed by helices with a given sense prefer one handedness over the other. For the 31 and 51 knots, positive helical sense favors positive handedness. Intriguingly, an opposite trend is observed for 52 knots, where positive helical sense promotes negative handedness. We argue that this special coupling between helicity and topological chirality stems from a generic mechanism: conformations where some of the knot crossings are found in "braids" formed by two tightly interwoven sections of the polymer.
- Autoren
- Yani Zhao
- Jan Rothörl
- Pol Besenius
- Peter Virnau
- Kostas Ch Daoulas
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/36706453
- DOI
- 10.1021/acsmacrolett.2c00600
- eISSN
- 2161-1653
- Externe Identifier
- PubMed Central ID: PMC9948535
- Ausgabe der Veröffentlichung
- 2
- Zeitschrift
- ACS Macro Lett
- Sprache
- eng
- Country
- United States
- Paginierung
- 234 - 240
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2023
- Titel
- Can Polymer Helicity Affect Topological Chirality of Polymer Knots?
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 12
Datenquelle: PubMed
- Beziehungen:
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