Status: Bibliographieeintrag
Standort: ---
Exemplare:
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| Online-Ressource |
Verfasst von: | Liu, Chan [VerfasserIn]  |
| Brandenburg, Jan Gerit [VerfasserIn]  |
| Valsson, Omar [VerfasserIn]  |
| Kremer, Kurt [VerfasserIn]  |
| Bereau, Tristan [VerfasserIn]  |
Titel: | Free-energy landscape of polymer-crystal polymorphism |
Verf.angabe: | Chan Liu, Jan Gerit Brandenburg, Omar Valsson, Kurt Kremer, and Tristan Bereau |
E-Jahr: | 2020 |
Jahr: | 03 Sep 2020 |
Umfang: | 10 S. |
Fussnoten: | Gesehen am 24.11.2020 |
Titel Quelle: | Enthalten in: Soft matter |
Ort Quelle: | London : Royal Soc. of Chemistry, 2005 |
Jahr Quelle: | 2020 |
Band/Heft Quelle: | 16(2020), 42, Seite 9683-9692 |
ISSN Quelle: | 1744-6848 |
Abstract: | Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the first time the free-energy landscape of a polymorphic crystalline polymer, syndiotactic polystyrene. Coarse-grained metadynamics simulations allow us to efficiently sample the landscape at large. The free-energy difference between the two main polymorphs, α and β, is further investigated by quantum-chemical calculations. The results of the two methods are in line with experimental observations: they predict β as the more stable polymorph under standard conditions. Critically, the free-energy landscape suggests how the α polymorph may lead to experimentally observed kinetic traps. The combination of multiscale modeling, enhanced sampling, and quantum-chemical calculations offers an appealing strategy to uncover complex free-energy landscapes with polymorphic behavior. |
DOI: | doi:10.1039/D0SM01342K |
URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1039/D0SM01342K |
| Volltext: https://pubs.rsc.org/en/content/articlelanding/2020/sm/d0sm01342k |
| DOI: https://doi.org/10.1039/D0SM01342K |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1740862554 |
Verknüpfungen: | → Zeitschrift |
Free-energy landscape of polymer-crystal polymorphism / Liu, Chan [VerfasserIn]; 03 Sep 2020 (Online-Ressource)
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