| 运用从头算动力学方法研究极端条件下CL-20的分解机理（英） |
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| 引用本文： | 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（英）[J].含能材料,2018,26(1):59-65. |
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| 作者姓名： | 向东 吴琼 朱卫华 |
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| 作者单位： | 南京理工大学化工学院, 江苏 南京 210094,南京工程学院, 江苏 南京 211167,南京理工大学化工学院, 江苏 南京 210094 |
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| 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 |
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| 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。
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| 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 |
| 收稿时间： | 2017/9/28 0:00:00 |
| 修稿时间： | 2017/11/15 0:00:00 |
Ab Initio Molecular Dynamics Studies on the Decomposition Mechanisms of CL-20 Crystal under Extreme Conditions |
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| XIANG Dong,WU Qiong and ZHU Wei-hua.Ab Initio Molecular Dynamics Studies on the Decomposition Mechanisms of CL-20 Crystal under Extreme Conditions[J].Chinese Journal of Energetic Materials,2018,26(1):59-65. |
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| Authors: | XIANG Dong WU Qiong and ZHU Wei-hua |
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| Affiliation: | 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 and Institute for Computation in Molecular and Materials Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | 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. |
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| Keywords: | Ab initio molecular dynamics 2 4 6 8 10 12-hexanitro-2 4 6 8 10 12-hexaazaisowurtzitane(CL-20) decomposition extreme conditions |
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