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Simulations of Nanoparticles of Energetic Materials

Thompson. Simulations of Nanoparticles of Energetic Materials. Goal : Develop theoretical/computational methods and models to describe physical and chemical properties of energetic nanoparticles. Processes of Interest  structure  melting

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Simulations of Nanoparticles of Energetic Materials

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  1. Thompson Simulations of Nanoparticles of Energetic Materials 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

  2. 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

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