RDX杂质对HMX性能影响的分子动力学研究  

Molecular Dynamics Study on Effects of RDX Dopants on Properties of HMX

作　　者：苗爽 张雷[2] 王涛 王玉玲 杭贵云 梅宗书 MIAO Shuang;ZHANG Lei;WANG Tao;WANG Yu-ling;HANG Gui-yun;MEI Zong-shu(School of Nuclear Engineering,Rocket Force University of Engineering,Xi′an 710025,China;Military Representative Office in China Institute of Engineering Physics of Air Force,Mianyang 621999,China)

机构地区：[1]火箭军工程大学核工程学院,陕西西安710025 [2]空军驻中国工程物理研究院军事代表办公室,四川绵阳621999

出　　处：《含能材料》2018年第10期828-834,共7页Chinese Journal of Energetic Materials

摘　　要：为了研究奥克托今(HMX)制备过程中产生的黑索今(RDX)杂质对HMX性能的影响,分别建立了掺杂率为4.17%、8.33%、12.50%和16.67%的四种HMX模型。采用分子动力学方法,计算得到了不同模型的键连双原子作用能、内聚能密度、溶度参数、爆轰参数与力学参数,并与纯HMX相关性能参数进行了比较,结果表明,RDX掺杂缺陷导致炸药的键连双原子作用能和内聚能密度减小,减小幅度分别为9.53～36.36 kJ·mol^(-1),0.028～0.135 kJ·cm^(-3);受RDX掺杂缺陷的影响,HMX与氟橡胶(F_(2311))的溶度参数的差值减小,减小幅度为0.51～2.32 J1/2·cm^(-3/2),其密度、爆速和爆压减小幅度分别为1.12%～5.59%、0.84%～4.19%和2.27%～11.14%,爆热略有轻微上升,可忽略;RDX掺杂缺陷还导致HMX的弹性模量、体积模量和剪切模量降低,而柯西压以及体积模量与剪切模量的比值上升,其变化幅度分别为1.04～3.63 GPa、0.58～1.73 GPa、0.42～1.45 GPa、0.35～2.69 GPa和0.11～0.64。这说明,随着RDX掺杂缺陷浓度增大,HMX炸药的安全性能降低、爆轰性能下降、力学性能变差、与F_(2311)的相容性变好。To investigate the effect of hexogen(RDX)dopants produced during the preparation of octogen(HMX)on properties of HMX,four kinds of HMX models of doping rate as 4.17%,8.33%,12.50%and 16.67%were established.Molecular dynamic method was used to calculate the interaction energy of trigger bond,cohesive energy density,solubility parameter,detonation parameters and mechanical parameters of different models,and the results were compared with the related properties of pure HMX.Results show that RDX doping defect leads to the decrease of interaction energy of trigger bond and cohesive energy densi-ty,and the reduction amplitude is 9.53-36.36 kJ·mol-1,0.028-0.135 kJ·cm-3,respectively.The difference between the solubili-ty parameters of HMX explosives and F2311 decreases with the influence of RDX doping defect,and the reduction amplitude is 0.51-2.32.The decrease amplitude of density,detonation velocity,and detonation pressure are 1.12%-5.59%,0.84%-4.19%and 2.27%-11.14%,respectively.The heat of detonation rises slightly,which is almost negligible.The RDX doping defect also leads to the decrease of elastic modulus,bulk modulus,and shear modulus of HMX,but Cauchy pressure,as well as the ratio of bulk modulus to shear modulus rises.The changes range is 1.04-3.63 GPa,0.58-1.73 GPa,0.42-1.45 GPa,0.35-2.69 GPa,and 0.11-0.64,respectively.It reveals that with the increase of the concentration of RDX doping defects,the safety and detona-tion performance of HMX explosives decrease,the mechanical properties become worse,and the compatibility with F2311 be-comes better.

关 键 词：奥克托今(HMX) 黑索今(RDX) 掺杂缺陷 感度 相容性 爆轰性能 力学性能 分子动力学 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]