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Molecular Orbital Calculation of Indices of Impact and Shock Induced Reactivity in Trinitroaromatic Molecules

  • F. J. Owens
  • P. Politzer

Abstract

The phenomena of impact and shock induced explosion has been mostly modeled by continuum ,thermodynamic macroscopic approaches emphasizing the influence of physical properties on the process. Unfortunately these approaches while satisfying engineering design give little insight into the fundamental cause of explosion, the chemical reactions In the case of impact or shock induced explosion mechanical failure generates heat which causes the molecule to react. Both the innate reactivity of the molecules and the overall mechanical properties of the explosive will relate to the internal molecular structure of the constituent molecules of the materials.

Keywords

Electrostatic Potential Detonation Velocity Molecular Orbital Calculation Innate Reactivity Impact Sensitivity 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    F.J. Owens J. Mol. Structure 121, 213 (1985)CrossRefGoogle Scholar
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    M.J. Kamlet, Proceedings Sixth International Symposium on Detonation San Deigo CA, 1976Google Scholar
  3. 3.
    J.A. Pople,D.L. Beveridge and P.A. Dobosh, J. Chem. Phys. 47, 2026 (1967)CrossRefGoogle Scholar
  4. 4.
    J. Sharma and F.J. Owens Chem. Phys. Letters 61, 280 (1979).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1986

Authors and Affiliations

  • F. J. Owens
    • 1
  • P. Politzer
    • 2
  1. 1.Energetic Materials LaboratoryARDCDoverUSA
  2. 2.Energetic Materials LaboratoryUniversity of New OrleansDoverUSA

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