CL-20初始热分解反应机理的分子动力学计算  

Mechanism of the Initial Thermal Decomposition of CL-20 via Molecular Dynamics Simulation

作　　者：张力[1] 陈朗[1] 王晨[1] 伍俊英[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《火炸药学报》2012年第4期5-9,共5页Chinese Journal of Explosives & Propellants

摘　　要：基于Reaxff反应力场,采用NPT、NVT系综和Berendsen方法,通过分子动力学计算研究了不同密度和温度下CL-20单分子和超晶胞的初始热解路径。结果表明,CL-20分子中的两种N-NO2键能生成NO2·自由基。单分子CL-20初始热分解中,两种不同类型的N-NO2化学键均能发生断裂生成NO2·自由基和R-(NO2n)(n≤5)碎片,NO2·自由基形成N2O4,N2O4分解为NO、NO3等碎片或重新生成两个NO2·自由基,NO2·自由基与其他中间体发生反应生成N2、HNO3等碎片。CL-20超晶胞的热解初始反应路径与单分子的初始热解反应路径相同,但由于非键相互作用,使得生成NO2·自由基的总量减少。超晶胞CL-20发生热解反应生成的HNO3碎片会继续分解成H2O和N2O5等碎片。The initial thermal decomposition pathways of supercell structure and signal molecule of CL-20 explosive at various densities and temperatures were studied by molecular dynamics simulations,using Reaxff force field and NPT,NVT ensemble and Berendsen methods.The results show that two types of N-NO2 bond in CL-20 molecule can both form NO2 · radical.The initial pathway of CL-20 molecule is only the N-NO2 dissociation to form NO2 radical fragments and R-（NO2）n（n≤5）,then two NO2 ·radical fragments quickly form N2O4,N2O4 could be broken to form NO and NO3 or return to two NO2 ·radical fragments,the NO2 ·radical and other intermediate fragments form the products as N2 and HNO3.The initial thermal decomposition pathway of supercell is the same with the initial thermal decomposition pathway of signal molecule,but because of the no bond interacting in the CL-20 solid,the number of NO2·radical is less than the number of NO2 ·radical from CL-20 molecule.HNO3 molecules,the thermal fragments of CL-20 supercell,can be decomposed to H2O and N2O5.

关 键 词：物理化学 CL-20 热分解 初始热解路径 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]