HMX/FOX-7共晶炸药分子动力学模拟  

Molecular Dynamic Simulation of Cyclotetramethylene Tetranitramine/1,1-Diamino-2.2-Dinitroethylene Co-crystal Explosive

作　　者：林鹤[1] 张琳[1] 朱顺官[1] 李洪珍[2] 彭新华[1] 

机构地区：[1]南京理工大学化工学院,江苏南京210094 [2]中国工程物理研究院化工材料研究所,四川绵阳621900

出　　处：《兵工学报》2012年第9期1025-1030,共6页Acta Armamentarii

基　　金：南京理工大学自主科研专项项目(2011ZDJH28);国家自然科学基金项目(61106078)

摘　　要：基于环四甲撑四硝胺(HMX)主要生长面和共晶形成氢键规则,搭建6种HMX/1,1,-二氨基2,2-二硝基乙烯(FOX-7)共晶模型。采用分子动力学(MD)模拟研究HMX/FOX-7共晶炸药形成的可能性。MD模拟过程中键长、键角、二面角发生严重扭曲。径向分布函数(RDF)考察HMX中氧原子和FOX-7中氢原子或HMX中氢原子和FOX-7中氧原子间的作用力。发现HMX和FOX-7分子间存在较强氢键和范德华力作用。根据最终HMX/FOX-7结构模型,进行结合能和X-射线粉末衍射(XRD)图谱计算。结果表明:6种共晶模型的结合能大小顺序为:Eb(0 2 0)>Eb(1 00)>Eb(随机)>Eb(111)>Eb(102)>Eb(0 11).6种共晶模型的XRD衍射峰与纯组分HMX或FOX-7有很大区别。基于晶体生长形貌,结合能和径向分布函数的研究,FOX-7取代HMX(111)晶面的共晶模型易于形成。Six models of cyclotetramethylene tetranitramine（HMX）/1,1-diamino-2.2-dinitroethylene（FOX-7） co-crystal were constructed based on the main growth faces of HMX crystal and the hydrogen bond rules of co-crystal formation.The probability of HMX/FOX-7 co-crystal formation was investigated using the molecular dynamics（MD） method.The distributions of bond length,angle,and dihedral angle were calculated during MD.As a result,a serious distortion was observed.The radical distribution function（RDF） was used to study the acting force between oxygen atoms in HMX and hydrogen atoms in FOX-7 or hydrogen atoms in HMX and oxygen atoms in FOX-7,which indicates that there are strong hydrogen bonds and Van Der Waals forces between HMX and FOX-7.Binding energies and X-ray powder diffraction（XRD） were calculated on the basis of the final HMX/FOX-7 co-crystal structure.The results show that the orders of binding energies of the six co-crystal models are Eb（020）Eb（100）Eb（randomness）Eb（11 1）Eb（10 2）Eb（011）,and the XRD peaks of six co-crystal models are quite different from pure HMX or FOX-7.In view of the research on crystal growth morphology,binding energy and RDF,the model of HMX molecular substituted by FOX-7 on the surface（11 1） of HMX is more liable to form.

关 键 词：物理化学 环四甲撑四硝胺 1 1-二氨基-2 2-二硝基乙烯 共晶 分子动力学 

分 类 号：O641.3[理学—物理化学]