CHINESE JOURNAL OF ENERGETIC MATERIALS
+Advanced Search

Oxidation and Combustion of Aluminum Nanoparticles in Different Explosive Environments by Molecular Dynamics Simulation
Author:
Affiliation:

Institute of Chemical Materials, CAEP, Mianyang 621999, China

Fund Project:

  • Article
  • |
  • Figures
  • |
  • Metrics
  • |
  • Reference
  • |
  • Related
  • |
  • Cited by
  • |
  • Materials
    Abstract:

    In order to explore the effects of explosive environments on the oxidation and combustion of aluminum nanoparticles (ANP), the mechanisms of high temperature combustion of ANP in nitroglycerin (NG), 1,3,5-trinitro-1,3,5-triazine (RDX) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) environments under different heating methods were studied by molecular dynamics simulation. The results show that the oxidation capacity of NG, RDX and TATB to ANP reduces in order, and the different explosive environments have different effects on the microscopic mechanism of combustion. As the oxidizability of explosive environment becomes weaker, the degree of ANP crack weakens at rapid heating, and with the oxidation becomes slower, the main coordination number of Al atom in final formed Al cluster decreases from 7 in NG environment to 6 in TATB environment. Besides, the dissociated Al atoms from ANP form some large Al clusters with about 100 atoms in the TATB environment, which also inhibits the oxidation of ANP. There is little difference on the number of Al clusters between different explosive environments at programmed heating. However, the number of Al clusters formed after ANP cracks is less as the oxidizability of the explosive environments decreases at constant heating and adiabatic heating. The number of Al clusters continues to increase in a short time thereafter due to the reason that the small Al clusters are less likely to agglomerate in a weakly oxidizing environment. ANP in NG environment mainly reacts with the oxygen-containing products decomposed from explosives, and the formed Al clusters are oxidized more completely. Nevertheless, ANP could react with N2, CN and other oxygen-free products in RDX and TATB environments, which leads to the formation of Al clusters containing C, H and N atoms, and thus the oxidation of Al clusters is not complete.

    Reference
    Related
    Cited by
Article Metrics
  • PDF:
  • HTML:
  • Abstract:
  • Cited by:
Get Citation

钟凯,张朝阳.纳米铝颗粒在不同炸药环境中氧化燃烧的分子动力学模拟[J].含能材料,2023,31(1):48-60.
ZHONG Kai, ZHANG Chao-yang. Oxidation and Combustion of Aluminum Nanoparticles in Different Explosive Environments by Molecular Dynamics Simulation[J]. Chinese Journal of Energetic Materials,2023,31(1):48-60.

Cope
History
  • Received:September 13,2022
  • Revised:December 21,2022
  • Adopted:December 06,2022
  • Online: December 07,2022
  • Published: January 25,2023