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 3 Examples of intermediates and their chemical structures in Fig. 5 for initial pathways of CL-20 thermolysis obtained in ReaxFF MD simulations.

Intermediate Formula Intermediate fragment structures Reported literature and method CL-20-INT Ⅰ C6H6N11O10 QM 7 CL-20-INT Ⅱ C6H6N12O12 CL-20-INT Ⅲ C6H6N12O11 ReaxFF MD 11 CL-20-INT Ⅳ C6H6N11O10 CL-20-INT Ⅴ C4HxNyOz Py-GC/MS 6 CL-20-INT Ⅵ C2HxNyOz