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Buckybomb: Reactive Molecular Dynamics Simulation.

Vitaly V Chaban1,2, Eudes Eterno Fileti2, Oleg V Prezhdo2

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Summary

This study reveals the nanoscale explosive mechanism of nitrofullerene, detailing how C60(NO2)12 decomposes rapidly. The chemical composition and density significantly influence initiation temperature and energy release in energetic materials.

Keywords:
ReaxFFexplosivefullerenemolecular dynamicsreaction

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Area of Science:

  • Materials Science
  • Chemistry
  • Physics

Background:

  • Energetic materials like explosives, propellants, and pyrotechnics have broad civilian and military uses.
  • Nanoscale explosives are notable for their high density of energetic covalent bonds.

Purpose of the Study:

  • To investigate the detailed chemical mechanism of explosion in a nanoscale carbon material, specifically nitrofullerene.
  • To understand the decomposition pathways and energy release dynamics of C60(NO2)12.

Main Methods:

  • Utilized reactive molecular dynamics (ReaxFF) simulations.
  • Studied the decomposition of nitrofullerene (C60(NO2)12) under heating.

Main Results:

  • C60(NO2)12 disintegration occurs within picoseconds, generating thousands of Kelvins and bars.
  • The explosion mechanism involves NO2 isomerization, NO emission, CO formation, and subsequent oxidation to CO2 and diatomic carbon.
  • Initiation temperature and energy release are sensitive to the material's chemical composition and density.

Conclusions:

  • The study elucidates the rapid, multi-step decomposition process of nanoscale nitrofullerene.
  • Demonstrated the critical role of chemical composition and density in controlling the explosive properties of energetic nanomaterials.