运用从头算动力学方法研究极端条件下CL-20的分解机理

摘要

Ab initio molecular dynamics simulations were used to study the decomposition mechanism of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20) crystal,an excellent high energy density cage compound,under extreme conditions.It is found that the initiation and subsequent decomposition mechanisms of the CL-20 crystal are diverse at different conditions,and CL-20 is sensitive to both high temperature and pressure.Comparing the numbers of corresponding main products,it is found that the high pressure decelerates the decomposition.While,the appearance of special intermediates R-CxOy(x＞2,y＞5) indicates that the high pressure makes the decomposition much more complex.Among these intermediates,C3O6 is proved to be a high energy density compound.%运用从头算动力学方法研究一种高密度笼状化合物(CL-20)在极限条件下的分解机理.结果显示在不同的条件下,CL-20的起爆机理和分解过程都不相同,这表明CL-20对高温高压都很敏感.对比相应条件下主要产物的数量发现高压会抑制分解反应的进程.但是,在高压耦合高温时会生成R-CxOy(x＞2,y＞5)中间体又意味着高压使分解反应更加复杂.在R-CxOy(x＞2,y＞5)中间体中,化合物C3O6已经被证实是一种高能密度化合物.