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Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary
Huisheng Huang1, Zhimin Li, Tonglai Zhang
1Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, Chongqing, 408100, China, h.s.huang@hotmail.com.
Journal of Molecular Modeling
|July 20, 2015
Summary
Density functional theory reveals primary explosives' sensitivity relates to electrostatic potentials and energy gaps. Highly sensitive explosives possess large potentials and small gaps, facilitating electron acceptance and negative charge accumulation.
Area of Science:
- Computational chemistry
- Materials science
- Energetic materials
Background:
- Primary explosives are crucial for initiating detonation.
- Understanding their sensitivity is vital for safety and performance.
- Electronic structure dictates the behavior of energetic materials.
Purpose of the Study:
- To investigate the electronic structures of five primary explosives using density functional theory.
- To correlate electronic properties with electrostatic spark sensitivities.
- To elucidate the role of molecular orbitals in triboelectrification.
Main Methods:
- Density functional theory (DFT) calculations.
- Analysis of electrostatic potentials, energy gaps, and frontier molecular orbital energy levels.
- Comparison of calculated properties with experimental sensitivity data.
Main Results:
- Electrostatic spark sensitivities are directly related to electrostatic potentials and energy gaps.
- Highly sensitive primary explosives exhibit large cell electrostatic potentials per unit volume and small energy gaps.
- Lower energy levels of the lowest unoccupied molecular orbital (LUMO) correlate with easier electron acceptance and negative charge accumulation during triboelectrification.
Conclusions:
- DFT provides valuable insights into the sensitivity of primary explosives.
- Electrostatic potential and energy gap are key indicators of sensitivity.
- Frontier molecular orbital theory helps explain charge accumulation mechanisms in energetic materials.