Mechanism of Unimolecular Decomposition of RDX ana CL-20

【摘要】：正RDX and CL-20 (Figure 1) are typical planer and cage-like nitramine explosives, respectively. It is an attractive research field of understanding the decomposition mechanisms of explosives, improving the performances, sensitivities, stabilities and physical properties of explosives. In this study, we have applied a Car–Parrinello molecular dynamic (CPMD) method to simulate the overall decomposition processes of RDX and CL-20 to figure out the mechanisms, including the single point energy of each step and the differences of the corresponding decomposition paths.