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

Xiao Chuan Huang, Tao Yu, Shao Jun Qiu, Tao Guo, Wang Tang, Zhong Xue Ge*, Zi Hui Meng, Zhi Bin Xu

*Corresponding author for this work

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Abstract

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.

Original languageEnglish
Pages (from-to)1151-1154
Number of pages4
JournalHanneng Cailiao/Chinese Journal of Energetic Materials
Volume23
Issue number11
DOIs
Publication statusPublished - 25 Nov 2015
Externally publishedYes

Keywords

  • 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

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Huang, X. C., Yu, T., Qiu, S. J., Guo, T., Tang, W., Ge, Z. X., Meng, Z. H., & Xu, Z. B. (2015). Influence of ammonium ion on nitrolysis of 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT). Hanneng Cailiao/Chinese Journal of Energetic Materials, 23(11), 1151-1154. https://doi.org/10.16251/j.cnki.1009-2307.2015.11.022