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Molecular Dynamics Simulation on the High Temperature Thermal Decomposition of Derivatives of Isowurtzitane
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State Key Laboratory of Explosion Science and Safety Protection, Beijing Institute of Technology, Beijing 100081, China

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    Abstract:

    Isowurtzitane derivatives are currently one of the most potential cage energetic compounds.In order to systematically study the high temperature thermal decomposition law of isowoodsane derivatives and clarify their detonation mechanism, in this work, the thermal decomposition properties of hexanitrohexaazaisowurtzitane (ε-CL-20), 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaztetracyclododecane (TEX) and 4,10-diazomethyl-2,6,8,12-tetranitrohexaazaisowurzane (BATNIW) under high temperature(1500-3500 K) were studied by molecular dynamic simulations with ReaxFF-lg reactive force field and molecular dynamics method. The results show that the denitro and ring opening are the main initial reactions of ε-CL-20, TEX and BATNIW, in which the ring opening mainly occurs at the C─N bonds or C─O bonds of the five membered rings. Among the decomposition products, the yields of CO2 and H2 change significantly under different temperature, while content of N2 are similar at temperature higher than 3000 K. The decomposition of BATNIW produced N2 with the highest reaction rate and the maximum yield. During the thermal decomposition of TEX, clusters could easily be produced, and glyoxal could be regarded as its characteristic product. The order of thermal decomposition activation energy of the three derivatives is TEX > BATNIW > ε-CL-20, which suggests TEX shows the best stability. This work preliminarily reveals the relationship between the molecular structure and thermal decomposition of three isowurtzitane derivatives.

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甘强,张文博,王亚军,等.异伍兹烷衍生物高温热分解规律分子动力学模拟[J].含能材料,2024,32(7):711-725.
GAN Qiang, ZHANG Wen-bo, WANG Ya-jun, et al. Molecular Dynamics Simulation on the High Temperature Thermal Decomposition of Derivatives of Isowurtzitane[J]. Chinese Journal of Energetic Materials,2024,32(7):711-725.

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History
  • Received:February 25,2024
  • Revised:June 14,2024
  • Adopted:May 30,2024
  • Online: June 03,2024
  • Published: July 25,2024