Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability?

Journal of Materials Chemistry A Pub Date: 2023-04-10 DOI: 10.1039/D3TA01200J

Abstract

High fire-safety is extremely required for polymer materials applied in many social environments, but the contradiction between fire-safety and processability for molecular design of intrinsic highly fire-safe polymers has remained a challenge, so perfect polymer candidates meeting the above requirements are greatly lacking. Traditional design based on scientific intuition and trial-and-error experimentation is time-consuming and rather inefficient; herein, we establish a simple material genome approach (MGA) allowing high-throughput screening of intrinsic fire-safe and processable polycarbonates (PCs). A bisphenol unit was chosen as the “gene” of PC chains, and the glass transition temperature and the total heat release were key intrinsic parameters indicative of processability and fire-safe performance, respectively. Two PCs with optimized chemical structures were successfully predicted and synthesized. More excitingly, the predicted PCs show excellent comprehensive performances, and the novel mechanism for outstanding fire-safety performance has been found. This work provides an efficient guide in the design and synthesis of processable highly fire-safe polymers.

Graphical abstract: Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability
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