Advanced design of novel benzoxazines via a materials genome approach

Achieving a precise balance between performance and the development of new benzoxazines poses a significant challenge. This article introduces a computer-aided screening method based on the materials genomes approach. This method enables the high-throughput design of molecular benzoxazine structures and the rapid screening of compounds that meet specific application requirements. It is subsequently applied to the development of new benzoxazines, which are anticipated to exhibit high-temperature resistance, low dielectric constants, and ease of processing. A benzoxazine with the best comprehensive performance is identified through screening 1122 designed structures, obtained by combining randomly selected 11 amines and 102 phenols. The experimental results show that the Td5 of this benzoxazine is 410 degrees C, the dielectric constant is 2.9 (at 1 MHz), and the dielectric loss is 0.008. It also exhibits excellent processability, with a melting point of 78 degrees C, a processing temperature window of 80 degrees C, and a minimum viscosity of only 5.4 Pa s. It also surpasses most traditional benzoxazine in terms of heat resistance, dielectric properties, and processing performance, demonstrating the effectiveness of the materials genome method in developing new benzoxazines. Compared with traditional trial and error methods, the materials genome approach is more targeted and accurate, which enables the rapid and efficient development of benzoxazines.