| Li取代氨硼烷的掺杂对RDX初始热分解影响的理论研究 |
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| 引用本文： | 王昆,张成雨,刘倩,杨俊,程龙玖,张建国.Li取代氨硼烷的掺杂对RDX初始热分解影响的理论研究[J].北京理工大学学报,2017,37(S2):36-41. |
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| 作者姓名： | 王昆 张成雨 刘倩 杨俊 程龙玖 张建国 |
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| 作者单位： | 安徽大学 化学化工学院, 安徽, 合肥 230601;北京理工大学 爆炸科学与技术国家重点实验室, 北京 100081,安徽大学 化学化工学院, 安徽, 合肥 230601,安徽大学 化学化工学院, 安徽, 合肥 230601,安徽大学 化学化工学院, 安徽, 合肥 230601,安徽大学 化学化工学院, 安徽, 合肥 230601,北京理工大学 爆炸科学与技术国家重点实验室, 北京 100081 |
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| 基金项目： | 爆炸科学与技术国家重点实验室（北京理工大学）开放课题资助（KFJJ16-11M） |
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| 摘 要： | 提高高能炸药的爆轰性能始终是含能领域的研究目标，而金属硼氨储氢化合物具有良好化学稳定性和超高释氢能力，将其应用于含能领域，其中的金属离子和分解产物中的高纯度氢气可以有效改善高能炸药的热分解性能.因此本文探索了锂取代氨硼烷的掺杂对1，3，5-环三亚甲基三硝胺（RDX）的影响.本文基于第一性原理优化了RDX的周期性几何结构并分析了其电子结构特性；基于Monte-Carlo方法构建了锂氨硼烷（LAB）掺杂RDX化合物的周期性结构，对预测的结构进行了电子结构的分析并用Gaussian 09程序下的BP86/6-311+g （d，p）理论水平设计了RDX及LAB的相互作用方式，并分析相应的反应热效应.模拟的结果表明，引入LAB后，对应的化学势能降低，反应的自发性提高，后续反应的放热量增大.
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| 关 键 词： | 1 3 5-环三亚甲基三硝胺 锂氨硼烷 密度泛函理论 热分解机理 |
| 收稿时间： | 2017/9/20 0:00:00 |
The Effects of The dopant of Lithium Amidoborane on The Initial Decomposition of RDX |
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| WANG Kun,ZHANG Cheng-yu,LIU Qian,YANG Jun,CHENG Long-jiu and ZHANG Jian-guo.The Effects of The dopant of Lithium Amidoborane on The Initial Decomposition of RDX[J].Journal of Beijing Institute of Technology(Natural Science Edition),2017,37(S2):36-41. |
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| Authors: | WANG Kun ZHANG Cheng-yu LIU Qian YANG Jun CHENG Long-jiu and ZHANG Jian-guo |
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| Institution: | College of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China;State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China,College of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China,College of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China,College of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China,College of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China and State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China |
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| Abstract: | It is crucial to improve the detonation performance of high-energy explosives in the field of energy material. The metal amidoborane (MAB) with high content of hydrogen exhibits excellent chemical stability. Thus, the metal cations and hydrogen can be utilized to improve the thermodynamic properties of high energetic compounds if MAB is doped into the explosives. The crystalline RDX (1,3,5-cyclotrimethylenetriamine) was optimized to analysis the electronic characters. The periodic structure of LAB (Lithium Amidoborane)-doped RDX has been predicted by using Monte-Carlo method to understand the relation between LAB and RDX in solid state. On the basis of their electronic structures, possible reactions between LAB and RDX were designed and analyzed using the theoretical method of BP86/6-311+g (d,p) in Gaussian 09. The results indicated that chemical potentials of LAB doped RDX decreased while the enthalpies of continuous decompositions increased. |
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| Keywords: | 1 3 5-cyclotrimethylenetriamine Lithium Amide density functional theory thermal decomposition mechanism |
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