多硝甲基氧化偶氮呋咱含能衍生物爆轰与安全性能理论研究

为了考察多硝甲基氧化偶氮呋咱含能衍生物的爆轰与安全性能,基于密度泛函理论的B3LYP方法,在6-31G**基组水平上,对比研究了硝基氧化偶氮、三硝甲基氧化偶氮及氟二硝甲基氧化偶氮三种含能基团对呋咱、偶氮呋咱、氧化偶氮呋咱及呋咱醚的几何构型、静电势分布、密度、生成焓、氧平衡、爆速、爆压、键离解能以及撞击感度的影响。结果表明,三硝甲基氧化偶氮基团与氟二硝甲基氧化偶氮基团均可大幅提高呋咱衍生物的密度和氧平衡,氟二硝甲基氧化偶氮基团还可大幅提高呋咱衍生物的爆速和爆压,且具有良好的热稳定性和撞击感度特性。基于12种呋咱含能衍生物理论计算结果,筛选出一种高能量密度化合物:3,3′-双(氟二硝甲基氧化偶氮基)-4,4′-氧化偶氮呋咱,其密度为2.019g·cm~(-3)、爆速为9.735km·s~(-1)、爆压为44.90GPa、特性落高为36cm。

Theoretically Study on the Detonation and Safety Properties of Energetic Derivatives Based on Polynitromethylazoxyfurazan

To investigate the detonation and safety properties of energetic derivatives of polynitromethylazoxyfurazan,the effects of nitroazoxy,trinitromethylazoxy and fluorodinitromethylazoxy etc energetic groups on the geometric configuration,electrostatic potential distribution,density,enthalpy of formation,oxygen balance,detonation velocity,detonation pressure,bond dissociation energy and impact sensitivity of furazan,azofurazan,azoxyfurazan and furazan ether compounds were compared and studied at the B3LYP/6-31G** basis set level based on B3LYP method of density functional theory.Results show that trinitromethylazoxy and fluorodinitromethylazoxy can greatly improve the density and oxygen balance of furazan derivatives,fluorodinitromethylazoxy can also greatly improve the detonation velocity and detonation pressure of furazan derivatives and has good thermal stability and impact sensitivity.Based on theoretical calculation results of 12 kinds of furazan energetic derivatives,a high energy density compound 3,3′-bis(fluorodinitromethylazoxy)-4,4′-azoxyfurazan is selected and its density is 2.019 g·cm-3,detonation velocity is 9.735 km·s-1,detonation pressure is 44.90 GPa,characteristic drop height is 36 cm.