A Density Functional Theory (DFT) Study of the Proposed Insensitive High Energy Density Material (IHEDM) 2-(Nitroaminomethylene)-4,5-Dinitrocyclopenta-3,5-Di-Nitroamine (NDDN)

Abstract

A theoretical analysis of the proposed insensitive high energy density material (IHEDM) 2- (nitroaminomethylene)-4,5-dinitrocyclopenta-3,5-diene-1,3-di-nitroamine (NDDN) is reported. A Density Functional Theory (DFT) study was performed in order to determine the optimized structure and stability, as well as thermochemical aspects of NDDN. 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-1,2,3-triazole-2-oxide (MDNTO); and HIVIX to enable comparison of the chosen explosive performance parameters to NDDN.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2011
Accession Number
ADA551809

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
  • 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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