外电场对不同组分比例的HMX/FOX-7共晶炸药感度影响的理论研究  

Theoretical study on the sensitivity of HMX / FOX-7 cocrystal explosive with different molecular molar ratios in external electric fields

作　　者：冯睿智[1] 张树海[1] 任福德[1] 王聪 

机构地区：[1]中北大学化工与环境学院,山西太原030051 [2]晋城市商务局,山西晋城030000

出　　处：《化学研究与应用》2016年第4期479-486,共8页Chemical Research and Application

摘　　要：借助分子动力学方法对不同电场不同组分比例的HMX/FOX-7共晶炸药晶体表面成键能和力学性质进行了研究。在不同外电场作用下,利用B3LYP和MP2(full)方法在6-311++G(d,p)和6-311++G(2df,2p)基组水平上,计算了HMX/FOX-7(1∶1)复合物中HMX的撞击感度h_(50)及其N-NO_2键离解能。结果表明:1∶1比例的共晶炸药最稳定、力学性质较好。共晶主要在HMX(0 2 0)和(1 0 0)晶面上形成。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HMX中N-NO_2键离解能,升高了h_(50)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G和E值增大,炸药延展性降低;负方向外电场效应正好相反。Molecular dynamics method was employed to study the binding energies and mechanical properties of the selected crystal planes of HMX / FOX-7 cocrystal explosives with different molecular molar ratios in different external electric fields. For the HMX /FOX-7（1 ∶1） complexes,the N-NO_2 bond dissociation energies（BDEs） and impact h_（50） were investigated by using the B3 LYP and MP2（full） methods with the 6-311＋＋G（d,p） and 6-311 ＋ ＋G（2df,2p） basis sets. The results indicate that HMX / FOX-7 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-NO_2 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 the crystal planes and the N-NO_2 BDEs,leading to a possible increase of h_（50） 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 G and E are increased,leading to a worse ductility,while the negative orientation fields do the opposite effects.

关 键 词：HMX/FOX-7共晶炸药 外电场 不同组分比例 感度 

分 类 号：O643[理学—物理化学]