摘要
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-C_xO_y(x>2,y>5)中间体又意味着高压使分解反应更加复杂。在R-C_xO_y(x>2,y>5)中间体中,化合物C_3O_6已经被证实是一种高能密度化合物。
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.
作者
向东
吴琼
朱卫华
XIANG Dong;WU Qiong;ZHU Wei-hua(Institute for Computation in Molecular and Materials Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;School of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, China)
出处
《含能材料》
EI
CAS
CSCD
北大核心
2018年第1期59-65,共7页
Chinese Journal of Energetic Materials
基金
The NSAF Foundation of National Natural Science Foundation of China and China Academy of Engineering Physics(U1530104)
the Science Challenging Program
关键词
从头算分子动力学
六硝基六氮杂异伍兹烷(CL-20)
分解
极限条件
Ab initio molecular dynamics, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane（ CL-20） , decomposition, extreme conditions
