Free-energy landscape of polymer-crystal polymorphism
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 crystal...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
03 Sep 2020
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| In: |
Soft matter
Year: 2020, Jahrgang: 16, Heft: 42, Pages: 9683-9692 |
| ISSN: | 1744-6848 |
| DOI: | 10.1039/D0SM01342K |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/D0SM01342K Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2020/sm/d0sm01342k 
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| Verfasserangaben: | Chan Liu, Jan Gerit Brandenburg, Omar Valsson, Kurt Kremer, and Tristan Bereau |
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| 520 | |a 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. | ||
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