Influence of ammonium ion on nitrolysis of 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT)

被引：0

作者：

Huang, Xiao-Chuan ^{[1
]}

Yu, Tao ^{[1
]}

Qiu, Shao-Jun ^{[1
]}

Guo, Tao ^{[1
]}

Tang, Wang ^{[1
]}

Ge, Zhong-Xue ^{[1
]}

Meng, Zi-Hui ^{[2
]}

Xu, Zhi-Bin ^{[2
]}

机构：

[1] Xi'an Modern Chemistry Research Institute, Xi'an

[2] Department of Applied Chemistry, School of Chemical Engineering & Environment, Beijing Institute of Technology, Beijing

来源：

Hanneng Cailiao/Chinese Journal of Energetic Materials | 2015年 / 23卷 / 11期

关键词：

3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT); Density functional theory(DFT); Nitrate ammonium; Nitrolysis; Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX); Reaction mechanism;

D O I：

10.16251/j.cnki.1009-2307.2015.11.022

中图分类号：

学科分类号：

摘要：

Based on the two mechanisms of 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT) nitrolysis via HNO3-NH4NO3 or HNO3, the effects of NH4+ in nitrolysis of DPT were studied by experiment and theoretical calculation. The effect of NH4+ on the yield of HMX was studied with adding the ammonium salts including (NH4)2HPO4, (NH4)2SO4 and CH3COONH4 to nitrate solution system. Results show that the above-mentioned ammonium salts can improve the yield of HMX to 41.5%, 37.4% and 20.7%, respectively. Their function is similar to NH4NO3. In different nitric acid-ammonium salt systems, when the molar ratio of NH4+ and DPT is close to 10, the yield of HMX reaches a maximum value of 56.3%, 52.2% and 35.5%, respectively. Results of the nitrolysis of DPT in nitric acid-ammonium salt systems and nitric acid-nitrate system are compared, finding that NH4+ plays a dominant role in improving the yield of HMX. The reaction mechanism of NH4+ in the nitrolysis process of DPT is theoretically explained by the density functional theory (DFT), deriving that the activation energy of DPT nitrolysis in HNO3/NH4+ is 133.95 kJ·mol-1, lower than 376.73 kJ·mol-1 in HNO3. © 2015, Institute of Chemical Materials, China Academy of Engineering Physics. All right reserved.

引用

页码：1151 / 1154

页数：3

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