| CL-20/DNB共晶高温热解的ReaxFF反应分子动力学模拟 |
| |
| 引用本文： | 苗瑞珍,刘伟帅,王建,康志鹏,杨潞霞,荆兴斌,付一政,刘亚青.CL-20/DNB共晶高温热解的ReaxFF反应分子动力学模拟[J].含能材料,2016,24(2):111-117. |
| |
| 作者姓名： | 苗瑞珍 刘伟帅 王建 康志鹏 杨潞霞 荆兴斌 付一政 刘亚青 |
| |
| 作者单位： | 1. 中北大学山西省高分子复合材料工程技术研究中心,山西太原030051;中北大学材料科学与工程学院,山西太原030051;2. 山西大学商务学院信息学院,山西太原,030051 |
| |
| 基金项目： | 高等学校博士学科点专项科研基金(20131420120004); 山西省高校“131”领军人才工程项目; 山西省高等学校科技创新项目; 山西省青年科技研究基金(2014021019-7) |
| |
| 摘 要： | 基于Reax FF力场,采用反应分子动力学方法(Reactive Molecular Dynamics,RMD)研究了高温条件下(2000,2500 K和3000K)六硝基六氮杂异伍兹烷(CL-20)/1,3-二硝基苯(DNB)共晶的初始热解机理以及一些主要产物随时间的分布情况。结果表明:CL-20/DNB共晶热解过程中温度越高,系统达到平衡所需时间越短,生成的产物越多,势能下降也越多。各个温度下CL-20均先于DNB快速分解完毕,随温度升高DNB的热解速率显著加快。CL-20/DNB共晶主要热解产物为NO_2、NO、N_2、H_2O、HNO3、HON、HONO和CO_2等,其中NO_2是由CL-20中N—NO_2键和DNB中C—NO_2键的断裂所生成,这是主要的初始引发反应,其数量迅速达到最大值后通过异构化生成ONO自由基,接着进一步生成N_2、NO、HONO、HON和H_2O等。在2500 K和3000 K条件下模拟后期体系中会有较大的含碳团簇出现,这是富碳炸药爆轰过程中的常见现象。
|
| 关 键 词： | ReaxFF力场 反应分子动力学 六硝基六氮杂异伍兹烷(CL-20)/1 3-二硝基苯(DNB)共晶 热解机理 |
| 收稿时间： | 2015/5/19 0:00:00 |
| 修稿时间： | 2015/7/17 0:00:00 |
ReaxFF Reactive Molecular Dynamics Simulations of Thermal Decomposition under High Temperature for CL-20/DNB Cocrystal |
| |
| MIAO Rui-zhen,LIU Wei-shuai,WANG Jian,KANG Zhi-peng,YANG Lu-xi,JING Xing-bin,FU Yi-zheng and LIU Ya-qing.ReaxFF Reactive Molecular Dynamics Simulations of Thermal Decomposition under High Temperature for CL-20/DNB Cocrystal[J].Chinese Journal of Energetic Materials,2016,24(2):111-117. |
| |
| Authors: | MIAO Rui-zhen LIU Wei-shuai WANG Jian KANG Zhi-peng YANG Lu-xi JING Xing-bin FU Yi-zheng and LIU Ya-qing |
| |
| Affiliation: | Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China,Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China,Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China,Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China,School of Information, Business College of Shanxi University, Taiyuan 030051, China,Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China,Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China and Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051, China ;College of Materials Science and Engineering,North University of China,Taiyuan 030051, China |
| |
| Abstract: | |
| |
| Keywords: | ReaxFF force field reactive molecular dynamics hexanitrohexaazaisowurtzitane(CL-20)/1 3-dinitrobenzene(DNB) thermal decomposition mechanism |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《含能材料》浏览原始摘要信息 |
|
点击此处可从《含能材料》下载全文 |
|
