Glass transition temperature from the chemical structure of conjugated polymers

Renxuan Xie, Albree R. Weisen, Youngmin Lee, Melissa A. Aplan, Abigail M. Fenton, Ashley E. Masucci, Fabian Kempe, Michael Sommer, Christian W. Pester, Ralph H. Colby () and Enrique D. Gomez ()
Additional contact information
Renxuan Xie: The Pennsylvania State University
Albree R. Weisen: The Pennsylvania State University
Youngmin Lee: The Pennsylvania State University
Melissa A. Aplan: The Pennsylvania State University
Abigail M. Fenton: The Pennsylvania State University
Ashley E. Masucci: The Pennsylvania State University
Fabian Kempe: Chemnitz University of Technology
Michael Sommer: Chemnitz University of Technology
Christian W. Pester: The Pennsylvania State University
Ralph H. Colby: The Pennsylvania State University
Enrique D. Gomez: The Pennsylvania State University

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: Abstract 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.

Date: 2020
References: Add references at CitEc
Citations: View citations in EconPapers (4)

Downloads: (external link)
https://www.nature.com/articles/s41467-020-14656-8 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-14656-8

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-020-14656-8

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().