Accession Number:

ADA551814

Title:

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)

Descriptive Note:

Technical rept.

Corporate Author:

ARMY ARMAMENT RESEARCH DEVELOPMENT AND ENGINEERING CENTER PICATINNY ARSENAL NJ MUNITIONS ENGINEERING TECHNOLOGY CENTER

Personal Author(s):

• Miller, Michael E.

Report Date:

2011-10-01

Pagination or Media Count:

15.0

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.

Descriptors:

• *DENSITY FUNCTIONAL THEORY
• *INSENSITIVE EXPLOSIVES
• DETONATIONS
• ENERGY DENSITY
• HEAT OF FORMATION
• HEAT OF REACTION
• HMX
• HYDROGEN BONDS
• RDX
• STABILITY
• THERMOCHEMISTRY
• VIBRATION

Subject Categories:

• Physical Chemistry
• Ammunition and Explosives
• Explosions

Distribution Statement:

APPROVED FOR PUBLIC RELEASE