Glass transition temperature from the chemical structure of conjugated polymers
| Autor: | Albree R. Weisen, Christian W. Pester, Enrique D. Gomez, Ralph H. Colby, Renxuan Xie, Abigail M. Fenton, Melissa A. Aplan, Fabian Kempe, Michael Sommer, Youngmin Lee, Ashley E. Masucci |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Polymers Chemical structure Science General Physics and Astronomy 02 engineering and technology Conjugated system 010402 general chemistry 01 natural sciences General Biochemistry Genetics and Molecular Biology Article Brittleness Side chain Electronic devices Molecule lcsh:Science Alkyl chemistry.chemical_classification Multidisciplinary Glasses General Chemistry Polymer 021001 nanoscience & nanotechnology 0104 chemical sciences chemistry Chemical physics lcsh:Q 0210 nano-technology Glass transition Rheology |
| Zdroj: | Nature Communications Nature Communications, Vol 11, Iss 1, Pp 1-8 (2020) |
| ISSN: | 2041-1723 |
| Popis: | The glass transition temperature (Tg) is a key property that dictates the applicability of conjugated polymers. The Tg demarks the transition into a brittle glassy state, making its accurate prediction for conjugated polymers crucial for the design of soft, stretchable, or flexible electronics. Here we show that a single adjustable parameter can be used to build a relationship between the Tg and the molecular structure of 32 semiflexible (mostly conjugated) polymers that differ drastically in aromatic backbone and alkyl side chain chemistry. An effective mobility value, ζ, is calculated using an assigned atomic mobility value within each repeat unit. The only adjustable parameter in the calculation of ζ is the ratio of mobility between conjugated and non-conjugated atoms. We show that ζ correlates strongly to the Tg, and that this simple method predicts the Tg with a root-mean-square error of 13 °C for conjugated polymers with alkyl side chains. The glass transition temperature (Tg) is a key property that dictates the applicability of conjugated polymers. Here the authors use one adjustable parameter to build a relationship between the Tg and the molecular structure of semiflexible polymers that differ in aromatic backbone and alkyl side chain chemistry. |
| Databáze: | OpenAIRE |
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