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Xavier bidault

Xavier bidault

Commissariat Energie Atomique, France

Title: Formation of carbon-based nanostructures from carbon suboxide decomposition at high pressure and temperature – a ReaxFF study


Biography: Xavier bidault


In high-pressure and -temperature conditions of detonation, carbon-rich explosives produce carbon-based nanostructures like Nano diamonds [1]. The formation process from these organic compounds is still not clear and the published Molecular Dynamics studies are either limited to carbon condensation with no chemistry [2], which is quite basic, or by computer resources when modeling systems with full “carbon-hydrogen-oxygen-nitrogen” chemistry [3], preventing long-time simulations. As the formed nanostructures are mainly composed of carbon and oxygen (with low amounts of hydrogen and nitrogen), an intermediate system between non-reactive and full-chemistry ones can be represented by carbon sub oxide (C3O2), in mixture with Argon. When modeled with a reactive force field (ReaxFF-lg [4]), this system catches experimental results of low-pressure detonation (~10 bar) [5] and allows extrapolations in the high-pressure domain of solid-state high-explosive detonations (up to 60 GPa). In these extreme conditions, it appears that the formation process of carbon-based nanostructures is deeply modified and the results obtained from this reactive carbon-oxygen system give new insights on the formation of Nano diamonds


Recent Publications :

  1. V. Pichot et al., “Understanding ultrafine nanodiamond formation using nanostructured explosives,” Scientific Reports, vol. 3, p. 2159, (2013).
  2. N. Pineau et al., “Theoretical study of the nucleation/growth process of carbon clusters under pressure,” The Journal of Chemical Physics, vol. 129, no. 2, p. 024708, (2008).
  3. L. Zhang et al., “Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations,” J. Phys. Chem. A, vol. 113, no. 40, p. 10619, (2009).
  4. L. Liu et al., “ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials,” J. Phys. Chem. A, vol. 115, no. 40, p. 11016, (2011).
  5. G. L. Agafonov et al., “Kinetic modeling of solid carbon particle formation and thermal decomposition during carbon suboxide pyrolysis behind shock waves,” Combustion Science and Technology, vol. 174, no. 5–6, p. 185, (2002).