Understanding the pyrolysis characteristics of glycidyl azide polymer(GAP)in high-temperature atmosphere is of great significance to improve the energy release level of solid propellants.This study employed the ReaxFF molecular dynamics simulations to investigate atomic-level thermal decomposition processes of GAP.The kinetic parameters in high temperature and high pressure were obtained.In addition,two main reaction pathways in the formation of the gas-phase products were discovered through atomic tracking techniques.It was found that N2,CO,CH2O and HCN were mainly obtained through stepwise decomposition reactions.However,most of the H2O and NH3 were produced by the binding reactions between H,OH and NHx radicals which were generated by the decomposition of GAP.The results of GAP pyrolysis at different densities showed that the higher the initial density,the binding reactions were preferred compared the decomposition reactions.
关键词
分子动力学/ReaxFF反应力场/聚叠氮缩水甘油醚/热分解机理
Key words
molecular dynamics/ReaxFF reactive force field/glycidyl azide polymer/thermal decomposition mechanism
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