CL-20热分解反应机理的ReaxFF分子动力学模拟

任春醒,李晓霞,郭力

Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations

Chunxing REN,Xiaoxia LI,Li GUO

Table 4 Number of reactions on the formation and consumption of nitrate radicals (NO3) in thermal decomposition of CL-20 at 1000–2000 K obtained in ReaxFF MD simulations.

NO. Reaction pathways Number of reactions 1000 K 1500 K 2000 K Ⅰ-1 RNNO2 + NO2 → RNNO + NO3 146 130 81 Ⅰ-2 RNNO + NO2 → RNN + NO3 48 87 77 Ⅰ-3 N2O + NO2 → N2 + NO3 20 44 31 Ⅱ NO2 + NO2 ⇌ NO + NO3 34/24 543/497 414/347 Ⅲ H-abstraction by NO3 to form HNO3 27/5 292/173 363/167 Ⅷ The oxidation of intermediate fragments by NO3 6/3 113/45 100/16