不同组分比的HMX/DMI共晶炸药结构与性质的理论研究  

Theoretical Study on the Structure and Properties of HMX/DMI Cocrystal Explosives With Different Component Ratios

作　　者：白明轩[1] 胡拖平[1] 任福德[2] 冯睿智[2] 

机构地区：[1]中北大学理学院化学系,山西太原030051 [2]中北大学化工与环境学院,山西太原030051

出　　处：《当代化工》2017年第6期1134-1139,共6页Contemporary Chemical Industry

摘　　要：利用分子动力学,研究了分子摩尔比对HMX/DMI共晶炸药几个重要晶面成键能的影响,对于不同分子的摩尔比的力学性质也进行了估算,借助M06-2x/6-311+G(2df,2p)方法对HMX/DMI复合物的溶剂效应也进行了研究。计算结果表明,(020)和(100)取代基模型具有最高的成键能和稳定性,1∶1和2∶1的化合物最稳定且具有最高的力学性能。分子间相互作用能和N–NO_2键离解能的变化对HMX/DMI共晶炸药的稳定性有较大影响。制备稳定的HMX/DMI共晶炸药应选用较低介电常数作溶剂。Molecular dynamics method was employed to study the binding energies of the selected crystal planes of the HMX/DMI cocrystal with different molecular molar ratios. The mechanical properties were estimated under different molar ratios. Solvent effects were evaluated by using the M06-2x/6-311＋G（2df,2p） method. The results indicate that the substituted patterns （0 2 0） and （1 0 0） own the highest binding energies and the stabilities of cocrystals under the 1：1 and 2：1 ratios are high. The cocrystals with the 1：1 and 2：1 molar ratios have good mechanical properties. The changes of intermolecular interaction energy and N-NO2 BDE take an important role in the sensitivity change of the HMXJDMI cocrystal. The solvents with low dielectric constants should be chosen in preparation of the HMX/DMI cocrystal.

关 键 词：共晶炸药 HMX/DMI 成键能 力学性质 M06-2x 

分 类 号：TQ560.1[化学工程—炸药化工]