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 1 Comparison of gas product distribution of CL-20 decomposition in detonation experiment, AIMD simulation and ReaxFF MD simulation at 3000 K.

Species Quantities of products (per CL-20) in detonation experiment 34 in AIMD simulation at 3000 K 8 in ReaxFF MD simulation at 3000 K (this work) NO2 a – 2.50 2.54 N2 5.61 6.25 5.49 H2O 2.31 0.75 1.71 CO2 3.60 4.00 3.48 CO 2.02 1.30 0.03 H2 0.27 – 0.38