摘要
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。
Molecular dynamics method was employed to study the binding energies and mechanical properties of the selected crystal planes of HMX/NQ cocrystal explosives with different molecular molar ratios in different external electric fields. For the HMX/NQ （1：1） complexes, the N-NO2 bond dissociation energies （BDEs） and impact h50 were investigated by using the B3LYP and MP2（full） methods with the 6-311＋＋-G（d,p） and 6-311＋＋G（2df,2p） basis sets. The results indicate that HMX/NQ cocrystal prefers cocrystalizing in a 1：1 molar ratio, which has good mechanical properties. The cocrystallization is dominated by the （0 2 0） and （1 0 0） facets. The N-NO2 bond turns strong and the sensitivity of HMX might decrease in cocrystal. The external electric fields in the positive orientation increase the binding energies of crystal planes and the N-NO2 BDEs, leading to a possible increase of h50 and decreased sensitivity, while the opposite effects on the energy and sensitivity were found in the negative orientation fields. In the positive orientation fields, the values of the modulus of rigidity （G） and tensile modulus （E） are increased, leading to a worse ductility, while the negative fields do the opposite effects.
出处
《计算机与应用化学》
CAS
2016年第4期429-434,共6页
Computers and Applied Chemistry
关键词
HMX/NQ共晶炸药
外电场
不同组分比例
感度
HMX/NQ cocrystal explosive
external electric field
different molecular molar ratio
sensitivity
