【摘要】 利用反应力场（ReaxFF）分子动力学方法,研究了CL-20/TNT共晶高温热分解的反应动力学过程与温度和密度的关系;分析了势能和物种数量的演化分布及CL-20和TNT热分解反应的衰减动力学和反应动力学参数。产物识别分析表明,CL-20上-NO₂键的断裂是共晶热分解的初始反应路径。随着共晶密度的增加,CL-20和TNT分解的反应能垒均升高。TNT的分解过程对CL-20的分解有抑制作用。N2、H2O、CO₂为共晶热分解的最终产物,产生速率大小依次为N2>H2O>CO₂。更多还原

【Abstract】 The relationship of reaction kinetic process with temperatures and densities for pyrolysis of CL-20/TNT co-crystal was studied using reactive force field（ReaxFF）molecular dynamics simulation.The evolution distribution of potential energy and total species,decay kinetics and kinetic parameters for thermal decomposition reaction of CL-20 and TNT were analyzed.Product identification analyses show that the breaking of-NO₂ bond from CL-20 molecules is the initial reaction pathway for thermal decomposition of the cocrystal.With increasing the cocrystal density,the reaction energy barrier of CL-20 and TNT molecule decomposition increases correspondingly.The decomposition process of TNT has an inhibition action on the decomposition of CL-20.Final products for thermal decomposition of the cocrystal are N2,H2 O and CO₂.The production rate decreases in the order of N2 > H₂O>CO₂.更多还原