Mechanism change in hot dense liquid nitromethane decomposition: ReaxFF molecular dynamics simulations

ORAL

Abstract

The decomposition mechanism of hot liquid nitromethane (NM) at various compressions and temperatures was studied using reactive force field (ReaxFF) molecular dynamics simulations. A competition between two initial thermal decomposition schemes is observed, depending on compression. At low densities unimolecular C-N bond cleavage is the dominant route, whereas when approaching Chapman-Jouget detonation conditions the dominant mechanism switches to the formation of CH$_{3}$NO fragment. The change in decomposition mechanism of hot liquid NM leads to different kinetic and energetic behavior and products distribution.

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Authors

  • Naomi Rom

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel

  • Sergey Zybin

    • Materials and Process Simulation Center, 139-74, California Institute of Technology, Pasadena, CA 91125, USA

  • Adri van Duin

    • Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA 16802, USA

  • William Goddard

    • Materials and Process Simulation Center, 139-74, California Institute of Technology, Pasadena, CA 91125, USA

  • Yehuda Zeiri

    • Bio-medical Engineering, Ben Gurion University, Beer-Sheva 84105, Israel

  • Gil Katz

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel

  • Ronnie Kosloff

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel