冲击作用下黑索金(RDX)热分解动力学模拟

Thermal decomposition behaviour of hexahydro-1,3,5-trinitro-1,3,5-triazine( RDX) under shock velocities by molecular dynamics simulation

应用分子动力学模拟方法研究了黑索金(RDX)在冲击作用下的分解机理,研究结果表明RDX初始分解机理主要为N-N键的断裂形成NO2分子,然后发生比N-N键断裂更为强烈的C-N键断裂反应形成N2,CO和CO2分子;在恒定温度(如300K)下,冲击速度增大对加快反应影响不大,说明高温热点的形成对起爆的重要性.

Molecular dynamics simulation was used to investigate the reaction mechanism of hexahydro-1, 3, 5- trinitro-1, 3, 5-triazine （RDX） under shock velocities. The results indicate that N-NO2 bond fission is the pri- mary pathway for RDX decomposition in its early stages, followed by C-N bond cleavage the N2, CO and CO2 molecules are formed. The studies about the systems under various shock velocity yet keep the temperature at 300 K indicate the insensitive reaction process even under the higher relative velocity, which means that the formation of hot-spot is necessary for detonation.