A Density Function Theory (DFT) Study of the Proposed Insensitive High Energy Density Material (IHEDM): 2-aza-3-dinitromethylene-4-azanitro bicyclo [3.3.0]-7-nitro-6,8 diazole (ADAND)

Abstract

A theoretical analysis of the proposed insensitive high energy density material (IHEDM) 2-aza-3- dinitromethylene-4-azanitro bicyclo [3.3 .0]-7-nitro-6,8-diazole (ADAND) is reported. A Density Functional Theory (DFT) study is performed in order to determine the optimized structure and stability as well as thermochemical aspects of ADAND. All calculations were performed using the Gaussian03 software with the Gaussview graphical user interface. Normal modes of vibration and heat of detonation of the proposed insensitive energetic material are calculated; the oxygen balance and energy density of the proposed IHEDM are also determined. Calculations were also performed on FOX-7; 2,4-dinitroimidazole (2,4-DNI); RDX ; 2- methyl-4,5-dinitro-l,2,3-triazole-2-oxide (MDNTO); and HMX to enable comparison of the chosen explosive performance parameters to ADAND.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2011
Accession Number
ADA551814

Entities

People

  • Michael Miller

Organizations

  • United States Army Armament Research, Development and Engineering Center

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Properties
  • Chemistry
  • Crystal Lattices
  • Density Functional Theory
  • Detonations
  • Energetic Materials
  • Energy
  • Engineering
  • Explosions
  • Explosives
  • Frequency
  • High Energy
  • Insensitive Explosives
  • Materials
  • Materials Laboratories
  • Materials Science
  • Thermochemistry

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