论文部分内容阅读
为了得到飞秒激光侵蚀(FLA)1,3二硝基甲苯(简称DNB,分子式:C6H4N2O4),六硝基六氮杂异伍兹烷(简称CL20,分子式:C_6H_6N_(12)O_(12))和CL20/DNB共晶系统的物理和化学响应过程,本文采用Reax FF/lg反应力场对其过程进行模拟。计算结果表明,CL20/DNB系统的温度和压力在飞秒激光加载过程中出现阶跃,激光加载过程后系统有一个冷却过程,然后系统的温度和压力逐渐升高达到最大值并维持平衡。研究发现,在此过程中CL20和CL20/DNB系统触发反应均为CL20分子中的N―NO2断裂。CL20系统的分解速率大于CL20/DNB共晶系统,这可能是因为共晶系统在反应初期具有大量的DNB分子以及分解产物中含有比较稳定的苯环减少了CL20及其产物之间的有效碰撞。
In order to get the FLA 1,3 dinitrotoluene (abbreviated as DNB, molecular formula: C6H4N2O4), hexanitrohexaazaisowurtzitane (CL20, molecular formula: C_6H_6N_ (12) O_ CL20 / DNB eutectic system physical and chemical response process, this paper Reax FF / lg reaction force field simulation of its process. The calculation results show that the temperature and pressure of CL20 / DNB system step in the process of femtosecond laser loading. After the laser loading process, the system has a cooling process, then the temperature and pressure of the system gradually increase and reach the maximum and maintain the balance. It was found that in this process, CL20 and CL20 / DNB system trigger reactions are all N-NO2 breaks in CL20 molecules. The decomposition rate of CL20 system is higher than that of CL20 / DNB eutectic system. This may be because the eutectic system has a large number of DNB molecules in the initial stage of reaction and the relatively stable benzene ring in the decomposition products reduces the effective collision between CL20 and its products.