分子动力学法研究掺杂缺陷对HMX/NQ共晶炸药性能的影响  

Investigating the Effect of Adulteration Defect on the Properties of HMX/NQ Cocrystal Explosive by Molecular Dynamics Method

作　　者：杭贵云 余文力 王涛 王金涛 苗爽 HANG Gui-yun;YU Wen-li;WANG Tao;WANG Jin-tao;MIAO Shuang(Rocket Force University of Engineering,Xi′an 710025,China)

机构地区：[1]火箭军工程大学,陕西西安710025

出　　处：《火炸药学报》2019年第2期145-151,I0003,共8页Chinese Journal of Explosives & Propellants

基　　金：武器装备预先研究项目(No.403020302)

摘　　要：为了研究掺杂晶体缺陷对HMX/硝基胍(NQ)共晶炸药性能的影响,分别建立了"完美"型与含有掺杂缺陷的HMX/NQ共晶炸药模型;采用分子动力学方法,预测了各种模型的稳定性、感度、爆轰性能和力学性能,得到了不同模型的结合能、引发键键长分布、引发键键连双原子作用能、内聚能密度、爆轰参数和力学参数并与"完美"型模型进行了比较。结果表明,与"完美"型晶体相比,缺陷晶体的结合能减小幅度为1.28%～11.05%,表明分子之间的相互作用力减弱,炸药的稳定性降低;缺陷晶体的引发键键长增大幅度为0.46%～5.29%,而键连双原子作用能减小幅度为0.63%～17.24%,内聚能密度减小幅度为0.83%～10.85%,表明炸药的感度升高,安全性降低;缺陷晶体的密度、爆速和爆压减小幅度分别为0.89%～7.06%、0.68%～5.41%、1.85%～14.18%,表明威力与能量密度降低;由于晶体缺陷的影响,拉伸模量、体积模量和剪切模量减小幅度分别为0.106～4.368GPa、0.086～2.573GPa和0.082～1.835GPa,柯西压增大幅度为0.108～1.787GPa,表明炸药的刚性与硬度降低,延展性增强。因此,晶体缺陷会对HMX/NQ共晶炸药的稳定性、感度和爆轰性能产生不利影响。To research the effect of adulteration crystal defect on the properties of HMX/nitroguanidine(NQ)cocrystal explosive,the perfect model and HMX/NQ cocrystal explosive model with adulteration defect were established,respectively.The stability,sensitivity,detonation performance and mechanical properties of various models were predicted by molecular dynamics method.The binding energy,trigger bond length distribution,interaction energy of the N-N trigger bond,cohesive energy density,detonation parameters and mechanical properties of different models were obtained and compared with that of the perfect model.The results show that compared with the perfect crystal,the decrease range of binding energy of defective crystal is 1.28%-11.05%,which indicates that the intermolecular interaction energy decreases and the stability of explosive decreases.The increase range of trigger bond length of defective crystal is 0.46%-5.29%,while the decrease range of interaction energy of the N-N trigger bond is 0.63%-17.24%and the decrease range of cohesive energy density is 0.83%-10.85%,indicating that the sensitivity of explosive increases and the safety decreases.The decrease range of density,detonation velocity and detonation pressure of defective crystal is 0.89%-7.06%,0.68%-5.41%,1.85%-14.18%,respectively,meaning that the power and energy density decrease.Owing to the influence of crystal defect,the decrease range of tensile modulus,bulk modulus and shear modulus is 0.106-4.368GPa,0.086-2.573GPa and 0.082-1.835GPa,respectively,the increase range of Cauchy pressure is 0.108-1.787GPa,indicating that the rigidity and hardness decrease,while the ductility increases.Therefore,crystal defect will have a negative effect on stability,sensitivity and detonation performance of HMX/NQ cocrystal explosive.

关 键 词：物理化学 共晶炸药 晶体缺陷 结合能 HMX/NQ 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] O64[理学—物理化学]