Strong External Electric Fields Reduce Explosive Sensitivity: A Theoretical Investigation into the Reaction
Fu-De Ren1, Ying-Zhe Liu2, Xiao-Lei Wang1
1School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China.
Molecules (Basel, Switzerland)
|March 29, 2023
Summary
External electric fields can control explosive reaction selectivity and reduce sensitivity by altering reaction pathways. This research challenges the notion that strong electric fields inherently increase explosive danger.
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Physics
Background:
- Controlling explosive reaction selectivity is crucial for reducing sensitivity.
- External electric fields are traditionally considered to increase explosive danger.
Purpose of the Study:
- Investigate the effects of external electric fields on detonation initiation reactions in nitroamine explosives.
- Determine if electric fields can be used to reduce explosive sensitivity.
Main Methods:
- Quantum chemical calculations (MP2 and CCSD(T)) were performed on a model system (NH2NO2∙∙∙NH3).
- Analysis of concerted effects using imaginary vibration indices.
- Application of Atoms in Molecules (AIM), reduced density gradient (RDG), and electrostatic potential (ESP) methods.
Main Results:
- An external electric field applied opposite to the reaction axis weakens concerted intermolecular hydrogen exchange.
- The dominant reaction pathway shifts from intermolecular to intramolecular hydrogen transfer with increasing field strength.
- Higher electric field strengths lead to increased activation barrier heights, thus reducing sensitivity.
Conclusions:
- External electric fields can control reaction selectivity and reduce the sensitivity of nitroamine explosives.
- This provides a new strategy for improving explosive safety by incorporating external electric fields.
- The study theoretically refutes the concept that super-strong electric fields invariably increase explosive hazards.
Keywords:
explosive sensitivityexternal electric fieldintermolecular hydrogen exchange concerted reactionreaction selectivitysurface electrostatic potentialMore Related Videos
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