Buckybomb: Reactive Molecular Dynamics Simulation.

  title={Buckybomb: Reactive Molecular Dynamics Simulation.},
  author={Vitaly V. Chaban and Eudes Eterno Fileti and Oleg V Prezhdo},
  journal={The journal of physical chemistry letters},
  volume={6 5},
Energetic materials, such as explosives, propellants, and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of the high density of energetic covalent bonds. The reactive molecular dynamics (ReaxFF) study of nitrofullerene decomposition reported here provides a detailed chemical mechanism of explosion of a nanoscale carbon material. Upon initial heating, C60(NO2)12 disintegrates, increasing temperature and pressure by… CONTINUE READING
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