冲击诱导CL-20/TNT共晶化学反应的分子动力学研究

Molecular Dynamics Study on Chemical Reactions of CL-20/TNT Co-crystal Explosive Induced by Impact

本文采用ReaxFF-lg反应力场的分子动力学方法,模拟了2、3和4 km/s三种不同撞击速度下,波阵面在CL-20/TNT共晶中的传播过程,计算分析了撞击速度对CL-20/TNT共晶内的密度、压力、温度等热力学性质和化学反应的影响。结果表明,撞击速度的增大,波阵面传过时晶体的密度、冲击方向(y轴)的压力和温度均增加,化学反应的分解程度增大。3 km/s时,波阵面的密度、压力和温度分别为2.8 g/cm3、43 GPa和1500 K,与CL-20炸药在相同撞击速度下的热力学性质变化十分接近。冲击作用下,CL-20/TNT共晶分解的小分子产物主要为NO_(2)、N_(2)O、NO、N_(2)、CO_(2)和H_(2)O等。

In this paper,the molecular dynamics of ReaxFF-lg reactive force field is used to simulate the propagation process of wave front in CL-20/TNT co-crystals at different impact velocities of 2,3 and 4 km/s.The influence of impact velocities on the density,pressure,temperature and other thermodynamic properties of CL-20/TNT co-crystals are calculated and analyzed.The results show that the density,the pressure in the direction of impact (y-axis) and the temperature increase with the increase of impact velocity after the propagation of shock-wave front.At 3 km/s,the density,pressure and temperature of the co-crystal are 2.8 g/cm~3,43 GPa and 1500 K,respectively,which are very close to the thermodynamic properties of CL-20 explosive at the same impact velocity.