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 2 Time for the start and end of CL-20 consumption during the thermolysis simulations at temperatures of 800–3000 K obtained by ReaxFF MD.

T/K Time for consumption of 2% CL-20 (t/ps) Time for run-out of CL-20 (t/ps) 800 2.4 – 1000 1.7 236.9 1250 1.7 40.4 1500 1.6 5.9 1750 1.6 5.1 2000 1.6 4.3 3000 1.6 4.2