Citation: YANG Zhen, HE Yuan-Hang. Pyrolysis of Octanitrocubane via Molecular Dynamics Simulations[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 921-928. doi: 10.3866/PKU.WHXB201512251 shu

Pyrolysis of Octanitrocubane via Molecular Dynamics Simulations

  • Corresponding author: HE Yuan-Hang, 
  • Received Date: 14 October 2015
    Available Online: 24 December 2015

  • 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.
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    1. [1]

      (1) Qiu, L.; Xu, X. J.; Xiao, H. M. Chin. J. Energy Mater. 2005, 13, 262. [邱玲, 许晓娟, 肖鹤鸣. 含能材料, 2005, 13, 262.]

    2. [2]

      (2) Zhang, J. Quantum Chemical Studies on the Structures and Properties of Organic Caged Energetic Compounds Including Polynitrocubanes. Ph. D. Dissertation, Nanjing University of Science and Technology, Nanjing, 2003. [张骥. 多硝基立方烷等有机笼状高能化合物结构和性能的量子化学研究[D]. 南京: 南京理工大学, 2003.]

    3. [3]

      (3) Ji, Y. P.;Wang, B. Z.; Zhang, Z. Z.; Lu, Q.; Zhu, C. H. Chin. J. Energy Mater. 2004, 12, 189. [姬月萍, 王伯周, 张志忠, 刘愆, 朱春华. 含能材料, 2004, 12, 189.]

    4. [4]

      (4) Eaton, P. E.; Cole, T.W., Jr. J. Am. Chem. Soc. 1964, 86, 3157. doi: 10.1021/ja01069a041

    5. [5]

      (5) Eaton, P. E.; Cole, T.W., Jr. J. Am. Chem. Soc. 1964, 86, 962. doi: 10.1021/ja01059a072

    6. [6]

      (6) Lukin, K.; Li, J. C.; Gilardi, R.; Eaton, P. E. Angew. Chem. Int. Edit. 1996, 35, 864. doi: 10.1002/anie.199608641

    7. [7]

      (7) Lukin, K.; Li, J. C.; Gilardi, R.; Eaton, P. E. Angew. Chem. Int. Edit. 1996, 35, 866. doi: 10.1002/anie.199608661

    8. [8]

      (8) Lukin, K. A.; Li, J. C.; Eaton, P. E.; Gilardi, R. J. Org. Chem. 1997, 62, 8490. doi: 10.1021/jo971308k

    9. [9]

      (9) Zhang, M. X.; Eaton, P. E.; Gilardi, R. Angew. Chem. Int. Edit. 2000, 39, 401. doi: 10.1002/(SICI)1521-3757(20000117)112: 2<422::AID-ANGE422>3.0.CO;2-2

    10. [10]

      (10) Richard, R. M.; Ball, D.W. J. Hazard. Mater. 2009, 164, 1595. doi: 10.1016/j.jhazmat.2008.09.078

    11. [11]

      (11) Richard, R. M.; Ball, D.W. J. Hazard. Mater. 2009, 164, 1552. doi: 10.1016/j.jhazmat.2008.08.057

    12. [12]

      (12) Peköz, R.; Erkoç, Ş. Comput. Mater. Sci. 2009, 46, 849. doi: 10.1016/j.commatsci.2009.04.020

    13. [13]

      (13) Chi, W. J.; Li, L. L.; Li, B. T.;Wu, H. S. J. Mol. Model. 2013, 19, 571. doi: 10.1007/s00894-012-1582-1

    14. [14]

      (14) Owens, F. J. J. Mol. Struct. 1999, 460, 137. doi: 10.1016/ S0166-1280(98)00312-1

    15. [15]

      (15) Chi, W.;Wang, X. Y.; Li, B. T.;Wu, H. S. J. Mol. Model. 2012, 18, 4217. doi: 10.1007/s00894-012-1430-3

    16. [16]

      (16) Li, J. S. Theor. Chem. Acc. 2009, 122, 101. doi: 10.1007/s00214-008-0489-5

    17. [17]

      (17) Liu, L. C.; Bai, C.; Sun, H.; Goddard, W. A., III. J. Phys. Chem. A 2011, 115, 4941. doi: 10.1021/jp110435p

    18. [18]

      (18) Zhan, J. H.;Wu, R. C.; Liu, X. X.; Gao, S. Q.; Xu, G. G. Fuel 2014, 134, 283. doi: 10.1016/j.fuel.2014.06.005

    19. [19]

      (19) Ghenoweth, K.; van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. A 2009, 113, 1740. doi: 10.1021/jp8081479

    20. [20]

      (20) Cheung, S.; Deng, W. Q.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. A 2005, 109, 851. doi: 10.1021/jp0460184

    21. [21]

      (21) Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. C 2010, 114, 4939. doi: 10.1021/la4006983

    22. [22]

      (22) Kim, S. Y.; Kumar, N.; Persson, P.; Sofo, J.; van Duin, A. C. T.; Kubicki, J. D. Langmuir 2013, 29, 7838. doi: 10.1021/la4006983

    23. [23]

      (23) Strachan, A.; Kober, E. M.; van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A. J. Chem. Phys. 2005, 122, 54502. doi: 10.1063/1.1831277

    24. [24]

      (24) Liu, H.; Dong, X.; He, Y. H. Acta Phys. -Chim. Sin. 2014, 30, 232. [刘海, 董晓, 何远航. 物理化学学报, 2014, 30, 232.] doi: 10.3866/PKU.WHXB201312101

    25. [25]

      (25) Liu, H.; Li, Q. K.; He, Y. H. Acta Phys. Sin. 2013, 62, 1. [刘海, 李启楷, 何远航. 物理学报, 2013, 62, 1.] doi: 10.7498/aps.62.208202

    26. [26]

      (26) Zhou, T. T.; Huang, F. L. J. Phys. Chem. B 2011, 115, 278. doi: 10.1021/jp105805w

    27. [27]

      (27) http://lammps.sandia.gov/ (accessed Nov 16, 2015).

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