Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (4): 921-928.doi: 10.3866/PKU.WHXB201512251

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Pyrolysis of Octanitrocubane via Molecular Dynamics Simulations

Zhen YANG,Yuan-Hang HE*()   

  • Received:2015-10-14 Published:2016-04-07
  • Contact: Yuan-Hang HE


As the requirements for the performance of high-energy-density materials increase, research to develop new types of high-energy-density materials has become highly heated recently. Octanitrocubane, by virtue of its superior performance, is one of the typical representatives of recently developed high-energy-density materials. However, there have been few studies on the thermal decomposition mechanism of octanitrocubane, even though they are essential to analyze the thermostability and sensitivity of octanitrocubane, as well as to achieve its efficient application. In this study, the initial pyrolysis process of condensed-phase octanitrocubane at high temperature was investigated using ReaxFF reactive molecular dynamics simulation. The results showed that it is the C-C bond of the octanitrocubane cage skeleton structure that breaks first, and then octanitrocubane cage skeleton structure is gradually destroyed, and the small molecules such as NO2 and O occur afterwards. The simulation identified three different damage pathways of the cage skeleton. The main products of octanitrocubane thermal decomposition at high temperature are NO2, O2, CO2, N2, NO3, NO, CNO, and CO, of which N2 and CO2 are the final products. The products that form depend on temperature.

Key words: ReaxFF, Pyrolysis, Molecular dynamics, Octanitrocubane, Reaction mechanism


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