The unimolecular thermal decomposition mechanism of syn, anti-N,N '-Dinitrourea (DNU)
文献类型：期刊论文
| 作者 | Liu, Long1,2; Dong, Kun2; Yao, Xiaoqian2; Li, Zengxi1; Li, Chunshan2; Sun, Jian2; Zhang, Xiangping2; Zhang, Suojiang2 |
| 刊名 | COMBUSTION AND FLAME
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 159期号:4页码:1393-1398 |
| 关键词 | N Thermal decomposition In situ pyrolytic N '-Dinitrourea |
| ISSN号 | 0010-2180 |
| 通讯作者 | Li, ZX |
| 英文摘要 | Study on the thermal instability of N,N'-Dinitrourea (DNU) is very important for its use as an energetic precursor. Thermal decomposition mechanism of DNU is studied by an in situ pyrolytic Fourier transform infrared spectroscopy with the temperature program and density functional theory calculations at B3LYP level. The experimental results have shown that the nitryl group of DNU molecule is initially broken, followed by the rearrangement or reaction simultaneously. All the decomposition reactions are nearly complete prior to 100 degrees C resulting in the formation of N2O, NO2, CON, CONH and NO2NH2. Theoretical calculations confirmed that the syn, anti conformation play a key role in the decomposition process and the N-N bonds were broken firstly with the increase of temperature. The plotted potential energy curve via the corresponding bond length showed that the cleavage of N-N bond in the condensed-phase of DNU was a highly reversible process and a typical radical recombination reaction with zero barriers in the initial step. Finally, the possible decomposition pathways of the N2-N5 bond homolysis and its following reactions were proposed. The final products of N2O, NO2, CONH and NO2NH2, detected in the experiments, were formed by alpha-cleavage or hydrogen atom rearrangement of the radicals that were formed in the initial step. (C) 2011 The Combustion Institute. Published by Elsevier Inc. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Thermodynamics ; Energy & Fuels ; Engineering, Multidisciplinary ; Engineering, Chemical ; Engineering, Mechanical |
| 研究领域[WOS] | Thermodynamics ; Energy & Fuels ; Engineering |
| 关键词[WOS] | UREA NITRO-DERIVATIVES ; AB-INITIO ; ENERGETIC MATERIALS ; N,N'-DINITROUREA ; PYROLYSIS ; CHEMISTRY ; SALTS ; RDX ; HMX ; N,N-DINITROUREA |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000301632300004 |
| 公开日期 | 2013-10-23 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3881]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Long,Dong, Kun,Yao, Xiaoqian,et al. The unimolecular thermal decomposition mechanism of syn, anti-N,N '-Dinitrourea (DNU)[J]. COMBUSTION AND FLAME,2012,159(4):1393-1398. |
| APA | Liu, Long.,Dong, Kun.,Yao, Xiaoqian.,Li, Zengxi.,Li, Chunshan.,...&Zhang, Suojiang.(2012).The unimolecular thermal decomposition mechanism of syn, anti-N,N '-Dinitrourea (DNU).COMBUSTION AND FLAME,159(4),1393-1398. |
| MLA | Liu, Long,et al."The unimolecular thermal decomposition mechanism of syn, anti-N,N '-Dinitrourea (DNU)".COMBUSTION AND FLAME 159.4(2012):1393-1398. |
入库方式： OAI收割
来源：过程工程研究所
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