Title
Glass transition temperature from the chemical structure of conjugated polymers
Date Issued
01 December 2020
Access level
open access
Resource Type
journal article
Author(s)
Xie R.
Weisen A.R.
Lee Y.
Aplan M.A.
Fenton A.M.
Masucci A.E.
Kempe F.
Sommer M.
Pester C.W.
Colby R.H.
The Pennsylvania State University
Publisher(s)
Nature Research
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.
Volume
11
Issue
1
Language
English
OCDE Knowledge area
Ingeniería química
Scopus EID
2-s2.0-85079359548
PubMed ID
Source
Nature Communications
Sponsor(s)
Funding text We gratefully acknowledge financial support from the National Science Foundation under grant number DMR-1629006 and DMR-1921854. We also gratefully acknowledge Tadanori Kurosawa and Zhenan Bao for providing PII-2T.
Sources of information: Directorio de Producción Científica Scopus