Glass transition temperature from the chemical structure of conjugated polymers
Glass transition temperature from the chemical structure of conjugated polymers
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DOI：
10.1038/s41467-020-14656-8
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发表时间：
2020-02-14
影响因子：
16.6
通讯作者：
Gomez, Enrique D.
中科院分区：
文献类型：
--
作者：
Xie, Renxuan;Weisen, Albree R.;Gomez, Enrique D.
玻璃化转变温度（T-g）是决定共轭聚合物的适用性的关键性质。T-g标志着向脆性玻璃态的转变，使其对共轭聚合物的准确预测对于柔软，可拉伸或柔性电子产品的设计至关重要。在这里，我们表明，一个单一的可调参数可以用来建立32个半柔性（主要是共轭）的聚合物，在芳香族主链和烷基侧链化学显着不同的T-g和分子结构之间的关系。使用每个重复单元内分配的原子迁移率值计算有效迁移率值zeta。计算zeta时唯一可调的参数是共轭和非共轭原子之间的迁移率比。我们展示这一点。与T-g强烈相关，并且对于具有烷基侧链的共轭聚合物，这种简单的方法预测T-g的均方根误差为13 ℃。
The glass transition temperature (T-g) is a key property that dictates the applicability of conjugated polymers. The T-g 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 T-g 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 zeta, is calculated using an assigned atomic mobility value within each repeat unit. The only adjustable parameter in the calculation of zeta is the ratio of mobility between conjugated and non-conjugated atoms. We show that. correlates strongly to the T-g, and that this simple method predicts the T-g with a root-mean-square error of 13 degrees C for conjugated polymers with alkyl side chains.