Detonation Characterization and Density Functional Theory Investigation of BDNAZ

Abstract:

N-benzoyl-3,3-dinitroazetidine (BDNAZ) is a insensitive high energy explosive. The detonation velocity (D) and pressure (P) of BDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. Results showed that D and P are 5568.08 m·s^-1 and 12.34 GPa, respectively, the initial decomposition step of BDNAZ is the loss of NO₂ from C2 and O5 is the point of molecular reactivity,

• Periodical: Advanced Materials Research (Volume 997)
• Pages: 81-84
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.997.81
• Online since: August 2014
• Authors: Biao Yan*, Hong Yu Zhou
• Keywords: BDNAZ, Detonation Characterization, Quantum Chemical Calculate

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