Initial Decomposition of DATB Induced by an External Electric Field
Dan Hong1,2, Wei Zeng3, Zheng-Tang Liu4
1School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People's Republic of China.
The Journal of Physical Chemistry. A
|June 12, 2023
Summary
Electric fields can detonate 1,3-Diamino-2,4,6-trinitrobenzene (DATB) explosives. Applying an electric field along specific directions causes structural deformation and initiates decomposition by exciting electrons, leading to C-N bond breaking.
Area of Science:
- Computational chemistry
- Materials science
- Explosives engineering
Background:
- 1,3-Diamino-2,4,6-trinitrobenzene (DATB) is a nitroaromatic explosive with desirable properties.
- Electric fields are known to initiate detonation in DATB.
Purpose of the Study:
- To investigate the initial decomposition mechanism of DATB under an electric field using first-principles calculations.
- To understand how electric field orientation affects DATB's structural and electronic properties.
Main Methods:
- First-principles calculations.
- Analysis of electronic structures.
- Infrared spectroscopy.
Main Results:
- Electric fields induce nitro group rotation and structural deformation in DATB.
- Applying electric fields along [100] or [001] directions causes C-N bond decomposition via electron excitation.
- Electric fields along the [010] direction show minimal impact on DATB decomposition.
Conclusions:
- The study provides a visual perspective on energy transfer and decomposition pathways in DATB under electric fields.
- C-N bond breaking is identified as the primary decomposition mechanism initiated by electron excitation due to specific electric field orientations.
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