3-硝基-1,2,4-三唑-5-酮、1,1-二氨基-2b,2-二硝基乙烯和黑索今对β-奥克托金晶体形貌影响的分子动力学模拟研究

MD Simulation of the Crystal Morphology of β-HMX Affected by NTO,FOX-7 and RDX

采用Material Studio软件和分子动力学(MD)方法模拟了β-奥克托金(HMX)晶体生长形貌。采用双层结构模型,模拟了钝感含能化合物3-硝基-1,2,4-三唑-5-酮(NTO)、1,1-二氨基-2,2-二硝基乙烯(FOX-7)和黑索今(RDX)对β-HMX晶体形貌的影响,以及3种分子对于β-HMX晶面的附着包覆作用。研究结果表明,3种分子都可附着在β-HMX的生长晶面上,其中FOX-7可以较为均匀地附着在β-HMX晶面,有望实现高能钝感包覆,但是对于β-HMX晶体形貌的影响不大;NTO与RDX分子在β-HMX各晶面的结合能存在差异,可一定程度控制HMX的晶形,其中RDX可以使β-HMX晶体形貌趋于球形化。

The crystal growth morphology of β-HMX was simulated using a molecular dynamics（MD） method and Material Studio software.A double-layer structure model was used to simulate the effect of insensitive energetic compounds NTO,FOX-7 and RDX on β-HMX crystal morphology,as well as their coating role on β-HMX crystal.The results show that three types of molecules can be attached to the grown crystal face of β-HMX,of which FOX-7 can be evenly attached to the β-HMX crystal face,expecting to achieve high energy-insensitive coating,but having a little influence on β-HMX crystal morphology.NTO and RDX molecules have different bonding energy on each β-HMX crystal face,so they can control the HMX crystal morphology to some extent,of which,RDX can make β-HMX tend to spherical crystal morphology.