Theoretical Prediction of the Heats of Formation, Densities, and Relative Sensitivities for 1,7-dinitro-3,4,5,8-tetra N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro-3,5,8-tri N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 3,5-bis N-oxide bis([1,2,3]triazolo)[4,5-b:5',4' e]pyrazine, 1,7-dinitro 1,7-dihydrobis([1,2,3]triazolo)[4,5-b:4',5'-e]pyrazine

Abstract

Using the US Army Research Laboratory developed series of scripts, written to dramatically simplify the computation of crystalline density and heat of formation, the performance properties for the 1,7-dinitro-3,4,5,8-tetra N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4'-e]pyrazine (1), 1,7-dinitro-3,5,8-tri N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4'-e]pyrazine (2), 1,7-dinitro-3,5-bis N-oxide-bis([1,2,3]triazolo)[4,5-b:5',4'-e]pyrazine (3), 1,7-dinitro-1,7-dihydrobis([1,2,3]triazolo)[4,5-b:4',5'-e]pyrazine (4) notional energetic materials were evaluated. Additionally, a qualitative estimation of the impact sensitivities has been calculated. This report outlines the procedures used to generate this information, as well as Cheetah calculations, using the predicted crystalline density and heat of formation.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2016
Accession Number
AD1017851

Entities

People

  • Edward F.C. Byrd

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • 1-Ring Heterocyclic Compounds
  • Abstracts
  • Buildings And Structures
  • Computations
  • Department Of Defense
  • Energetic Materials
  • Heat Of Formation
  • Information Operations
  • Materials
  • Materials Laboratories
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Sensitivity
  • Surface Warfare
  • Tnt

Fields of Study

  • Chemistry

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