论文部分内容阅读
借助分子动力学方法对不同电场不同组分比例的HMX/NQ共晶炸药晶体表面成键能和力学性质进行了研究。利用B3LYP和MP2(full)的方法在6-311++G(d,p)和6-311++G(2df,2p)水平上计算了HMX/NQ(1:1)复合物中不同电场HMX中N–NO_2键离解能和撞击感度h50。结果表明:1:1比例的共晶炸药最稳定、力学性质较好。共晶主要发生在HMX(0 2 0)和(1 0 0)晶面上。共晶复合物的形成使HMX引发键N–NO_2增强,感度降低。正方向外电场增大了晶面成键能和N–NO_2键离解能,升高了h50值,降低了HMX的撞击感度;而负方向外电场对其影响正好相反。正方向外电场使剪切模量G和拉伸模量E值增大,炸药延展性下降。
The molecular surface energies and mechanical properties of HMX / NQ eutectic explosives with different compositions of different electric fields were investigated by molecular dynamics method. The different electric fields in the HMX / NQ (1: 1) complex at 6-311 ++ G (d, p) and 6-311 ++ G (2df, 2p) were calculated using B3LYP and MP2 (full) HMX N-NO_2 bond dissociation energy and impact sensitivity h50. The results show that the 1: 1 ratio of eutectic explosives is the most stable and has good mechanical properties. Eutectic mainly occurs on the HMX (0 2 0) and (1 0 0) planes. The formation of the eutectic composite enhances the HMX-induced N-NO 2 bond and decreases the sensitivity. The positive external electric field increases the bond energy of the crystal plane and the dissociation energy of the N-NO 2 bond, which increases the h50 value and reduces the impact sensitivity of the HMX. However, the external electric field in the negative direction has the opposite effect. The positive external electric field increases the shear modulus G and tensile modulus E, and the ductility of the explosive decreases.