Simulations of Nanoparticles of Energetic Materials

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Simulations of Nanoparticles of Energetic
Materials
Thompson
Goal Develop theoretical/computational methods
and models to describe physical and
chemical properties of energetic
nanoparticles

• Processes of Interest
• ? structure
• ? melting
• chemical Decomposition

• Systems of Interest
• Al and Al2O3
• nitromethane
• HNIW

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Thompson (cont.)

• Progress and Accomplishments
• Method Development
• New methods for characterizing nanoparticles
• Methods for determining the melting transition
• Simulations
• Oxidation of Al with pulsed oxygen supply
• Diffusion of adsorbates on nanoparticles
• Structures of nanoparticles as functions of
  temperature
• CH3NO2 and HNIW
• Melting of nanoparticles as function of size
• Al, Al2O3, CH3NO2, and HNIW
• Decomposition of nanoparticles
• sublimation and evaporation