TY - JOUR
T1 - Influence of ammonium ion on nitrolysis of 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT)
AU - Huang, Xiao Chuan
AU - Yu, Tao
AU - Qiu, Shao Jun
AU - Guo, Tao
AU - Tang, Wang
AU - Ge, Zhong Xue
AU - Meng, Zi Hui
AU - Xu, Zhi Bin
N1 - Publisher Copyright:
© 2015, Institute of Chemical Materials, China Academy of Engineering Physics. All right reserved.
PY - 2015/11/25
Y1 - 2015/11/25
N2 - 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.
AB - 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.
KW - 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT)
KW - Density functional theory(DFT)
KW - Nitrate ammonium
KW - Nitrolysis
KW - Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)
KW - Reaction mechanism
UR - http://www.scopus.com/inward/record.url?scp=84948151815&partnerID=8YFLogxK
U2 - 10.16251/j.cnki.1009-2307.2015.11.022
DO - 10.16251/j.cnki.1009-2307.2015.11.022
M3 - Article
AN - SCOPUS:84948151815
SN - 1006-9941
VL - 23
SP - 1151
EP - 1154
JO - Hanneng Cailiao/Chinese Journal of Energetic Materials
JF - Hanneng Cailiao/Chinese Journal of Energetic Materials
IS - 11
ER -