运用分子动力学方法,计算了1,3,5,7-四硝基-1,3,5,7-四氮环杂辛烷(HMX)分子、2,6-二氨基-3,5-二硝基-吡嗪-1-氧(ANPZO)分子以及HMX/ANPZO共晶分子的分子间作用力、结合能和内聚能密度.通过气相扩散法制备了HMX/ANPZO共晶炸药,用红外光谱(IR)、差示扫描量热(DSC)和X射线衍射(XRD)表征了其结构,并测试了其机械感度.结果表明,HMX/ANPZO共晶分子间的相互作用力大于HMX分子间以及ANPZO分子间的相互作用力.与HMX和ANPZO相比,HMX/ANPZO共晶炸药的晶体结构和热分解特性变化较大,特性落高为59cm,与HMX相比提高了96.7%;理论爆速达9060m/s.%The intermolecular interaction,binding energy and cohesive energy density for cyclotetramethylenetetramine(HMX) molecule,2,6-diamino-3,5-dinitropyrazine-1-oxide(ANPZO) molecule and HMX/ANPZO cocrystal molecule were calculated by molecular dynamic method.HMX/ANPZO cocrystal explosive was prepared by gas phase diffusion method.Their structures were characterized by infrared spectrum(IR),differential scanning calorimetry(DSC),X-ray diffraction(XRD),and the mechnical sensitivity of HMX/ANPZO cocrystal explosives was tested.The results indicate that the intermolecular interaction of HMX/ANPZO is greater than that of ANPZO and HMX.Compared with HMX and ANPZO,the crystal structure and thermal decomposition characteristics of HMX/ANPZO cocrystal explosive are greatly changed.The characteristic drop height of HMX/ANPZO cocrystal explosive is 59cm,which is 96.7% higher than that of HMX.The theoretical detonation velocity reaches 9060m/s.
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