CHINESE JOURNAL OF ENERGETIC MATERIALS
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Prediction of the Energetic Performance of Pentazolate Salts
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1.School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094, China;2.China National Quality Supervision Testing Center for Industrial Explosive Material, Nanjing 210094, Jiangsu, China;3.Gansu Yinguang Chemical Industry Group Co., Ltd.,Baiyin 730900, China

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    Abstract:

    In order to compare the densities, heats of formation, detonation velocities, and detonation pressures of the energetic pentazolate salts at the same level, density functional theory (DFT) method was used to study the sixteen N5ˉ based nonmetallic energetic salts synthesized in the past two years. According to the Born-Haber energy cycle, the calculated heats of formation of the pentazolate salts are between 95.2 kJ·mol-1 and 1362.0 kJ·mol-1 at the MP2/6-311++G(d,p) level. The average heat of formation of the salts formed by the triazole-containing cation and N5ˉ is the highest among the five types of N5ˉ salts. The densities(at 298.15 K) of these pentazolate salts range from 1.395 g·cm-3 to 1.650 g·cm-3, which are much lower than the theoretical densities of all-nitrogen compounds. The detonation velocities and detonation pressures calculated by the Kamlet-Jacobs formula agree well with the calculation results from EXPLO5. Most of the N5ˉ-containing ionic salts have detonation velocities between 6500 m·s-1 and 8000 m·s-1 and detonation pressures between 15 GPa and 26 GPa, which are lower than RDX. The theoretical detonation performance of biguanidinium, hydroxylammonium, and hydrazinium pentazolates are outstanding. Their detonation velocities (8622-9032 m·s-1) are equal or slightly higher than that of RDX, and their detonation pressures (29.5-32.3 GPa) are lower than that of RDX. Thus, their predicted performance are not revolutionary. They do not exhibit the distinct advantages of all-nitrogen anion derivatives, and are far from the expectation of their ultra-high energy.

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Get Citation

许元刚,李冬雪,田丽莉,等.含能五唑离子盐的能量性能预估[J].含能材料,2020,28(8):718-723.
XU Yuan-gang, LI Dong-xue, TIAN Li-li, et al. Prediction of the Energetic Performance of Pentazolate Salts[J]. Chinese Journal of Energetic Materials,2020,28(8):718-723.

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History
  • Received:July 26,2019
  • Revised:March 14,2020
  • Adopted:September 03,2019
  • Online: March 11,2020
  • Published: August 25,2020