Tao Jun, Wang Xiaofeng
The Second Department, Xi'an Modern Chemistry Research Institute Xi'an 710065 China
RSC Adv. 2023 Jul 10;13(30):20457-20466. doi: 10.1039/d3ra02509h. eCollection 2023 Jul 7.
In order to explore the mechanism of reaction involving Al-polytetrafluoroethylene (PTFE) mechanically activated energetic composites, a molecular dynamics simulation was carried out to predict the pyrolysis of PTFE. Then, density functional theory (DFT) was applied to calculate the mechanism of reaction between the products of PTFE pyrolysis and Al. Furthermore, the pressure and temperature obtained during the reaction of Al-PTFE were tested to study the chemical structure before and after heating. Finally, the laser-induced breakdown spectroscopy experiment was performed. According to the experimental results, the main pyrolysis products of PTFE include F, CF, CF, CF and C. The path of the CF + Al → CF + AlF reaction is the easiest to achieve. AlF, Al and AlO are the main components of the pyrolysis products of PTFE with Al. Compared with Al-PTFE, the ignition temperature required by the Al-PTFE mechanically activated energetic composite is lower and its combustion reaction is faster.
为了探究铝-聚四氟乙烯（PTFE）机械活化含能复合材料的反应机理，进行了分子动力学模拟以预测PTFE的热解。然后，应用密度泛函理论（DFT）计算PTFE热解产物与铝之间的反应机理。此外，测试了铝-聚四氟乙烯反应过程中获得的压力和温度，以研究加热前后的化学结构。最后，进行了激光诱导击穿光谱实验。根据实验结果，PTFE的主要热解产物包括F、CF、CF、CF和C。CF + Al → CF + AlF反应路径最容易实现。AlF、Al和AlO是铝与PTFE热解产物的主要成分。与铝-聚四氟乙烯相比，铝-聚四氟乙烯机械活化含能复合材料所需的点火温度更低，其燃烧反应更快。
