Molecular Mechanisms in the shock induced decomposition of FOX-7

ORAL

Abstract

Experimental and first principle computational studies on FOX 7 have either involved a very small system consisting of a few atoms or they did not take into account the decomposition mechanisms under extreme conditions of temperature and pressure. We have performed a large-scale reactive MD simulation using ReaxFF-lg force field to study the shock decomposition of FOX 7. The chemical composition of the principal decomposition products correlates well with experimental observations. Furthermore, we observed that the production of N$_{2}$ and H$_{2}$O was inter molecular in nature and was through different chemical pathways. Moreover, the production of CO and CO$_{2}$ was delayed due to production of large stable C,O atoms cluster. These critical insights into the initial processes involved in the shock induced decomposition of FOX-7 will greatly help in understanding the factors playing an important role in the insensitiveness of this high energy material.

*This research is supported by AFOSR award no. FA9550-16-1-0042.

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Authors

  • Ankit Mishra

    • University of Southern California
    • CACS, USC

  • Subodh C. Tiwari

    • University of Southern California
    • CACS, USC

  • Aiichiro Nakano

    • Univ of Southern California
    • CACS Mork Family Department of Chemical Engineering and Material Science, Department of Physics, University of Southern California
    • University of Southern California
    • CACS, Dept. of Physics & Astronomy, Dept. of Chemical Engineering & Materials Science, Dept. of Computer Science, University of Southern California
    • CACS, Department of Physics and Astronomy, Department of Chemical Engineering and Materials Science
    • Collaboratory of Advanced Computing and Simulations Department of Physics and Astronomy,University of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • CACS Mork Family Department of Chemical Engineering and Material Science, Department of Physics, University of Southern California
    • University of Southern California
    • CACS, Dept. of Physics & Astronomy, Dept. of Chemical Engineering & Materials Science, Dept. of Computer Science, University of Southern California
    • CACS, Depts. of Physics & Astronomy, Computer Science, and Chemical Engg. & Material Science, USC
    • CACS, Department of Physics and Astronomy, Department of Chemical Engineering and Materials Science
    • Collaboratory of Advanced Computing and Simulations Department of Physics and Astronomy,University of Southern California
    • CACS, Depts. of Physics & Astronomy, Computer Science, and Chemical Engg. and Material Science, USC

  • Rajiv Kalia

    • Univ of Southern California
    • CACS Mork Family Department of Chemical Engineering and Material Science, Department of Physics, University of Southern California
    • University of Southern California
    • CACS, Dept. of Physics & Astronomy, Dept. of Chemical Engineering & Materials Science, Dept. of Computer Science, University of Southern California
    • CACS, Department of Physics and Astronomy, Department of Chemical Engineering and Materials Science
    • Collaboratory of Advanced Computing and Simulations Department of Physics and Astronomy,University of Southern California