SONG Liang, ZHANG Yong, YE Jing, CHEN Bo-cong, HOU Fang-chao, SU Hao-long, JIANG Jun, ZHOU Su-qin
In view of the poor description of 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105)by the ReaxFF initial force field, a JAX-ReaxFF framework strategy based on the gradient descent algorithm was adopted to reparameterize the ReaxFF reactive force field, paying much attention to the dissociation changes of the potential energy surface of different bonds and bond angles. The reaction mechanism of LLM-105 was analyzed in the simulation of reactions at different temperatures and thermal decomposition rates. The results indicate that at 1500 K, the molecular reactions mainly involved polymerization and dehydrogenation. As the temperature gradually increased, the reaction pathways of LLM-105 showed new changes. When the temperature is not less than 2000K, in addition to the original polymerization and dehydrogenation reactions, the cleavage of C—NO2 bonds and C—NH2 bonds were also observed. It is worth noting that the C—NO2 bond became the key factor in triggering this series of reactions. As the C—NO2 and C—NH2 bonds in the molecules began to undergo homolytic cleavage, the formation of intermediates HON2, NO2 and NH3 were formed. These intermediates underwent complex interactions and eventually generated stable products such as N2, H2O and CO2, indicating that the force field can effectively simulate the changes in chemical reactions at different temperatures and heating rates.