Computer-Aided Screening of Benzoxazines with High Thermal Stability and Good Processability

Abstract

High-temperature-resistant benzoxazines have emerged as one of the research hotspots in recent years due to their potential applications in the aviation and aerospace. However, the development of benzoxazines with high thermal stability and good processability is most challenging. The current study proposes an effective method to develop benzoxazines with high thermal stability and processability. Different benzoxazines were analyzed for their heat resistance, processability, and curing performance following their design. Subsequently, they were screened based on their zero-shear viscosity and 5% thermal weight loss temperature (Td5). The compounds were then synthesized and experimentally validated. This method was then used to screen for benzoxazine PH-[3]-d with high thermal stability and good processability. Accordingly, the melting point, zero-shear viscosity, and Td5 of PH-[3]-d were 65 °C, 84 Pa·s, and 529.1 °C, respectively. The method proposed in this study involves high-throughput design, property prediction, and computer-aided screening. Compared with traditional trial-and-error approaches, this method can promote the research of high-performance thermosetting polymer materials with higher efficiency and lower cost.