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运用从头算动力学方法研究极端条件下CL-20的分解机理
Ab Initio Molecular Dynamics Studies on the Decomposition Mechanisms of CL-20 Crystal under Extreme Conditions
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中文摘要:
      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-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。
中文关键词: 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
英文摘要:
      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.
英文关键词: Ab initio molecular dynamics, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20), decomposition, extreme conditions
DOI:10.11943/j.issn.1006-9941.2018.01.007
投稿日期:2017-09-28
最后修改日期:2017-11-15
网络出版日期:2018-01-18
书版出版日期:2018-01-25
基金项目:The NSAF Foundation of National Natural Science Foundation of China and China Academy of Engineering Physics(U1530104) and the Science Challenging Program Biography: XIANG Dong(1988-), female, doctoral candidate, molecular simulation and computational materials. e-mail: 2247704093@qq.com
引用文献:向东,吴琼,朱卫华.运用从头算动力学方法研究极端条件下CL-20的分解机理[J].含能材料,2018,26(1):59~65
作者单位E-mail
向东 南京理工大学化工学院, 江苏 南京 210094 2247704093@qq.com,zhuwh@njust.edu.cn 
吴琼 南京工程学院, 江苏 南京 211167  
朱卫华 南京理工大学化工学院, 江苏 南京 210094 zhuwh@njust.edu.cn 
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