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Updated: Aug 5, 2026
10:33
Research and Development of High-performance Explosives
Published on: February 20, 2016
Harnessing Theoretical Knowledge for Proactive Preparation against Peroxide-Based Explosives
Unghwi Yoon1, Dongwoo Kim2, Sungsoo Kim3
1Division of Nano & Information Technology at KIST School, University of Science and Technology (UST), Daejeon 34113, South Korea.
ACS Omega
|July 28, 2026
Summary
Triacetone triperoxide (TATP) and similar peroxide explosives pose significant security risks. Quantum chemical calculations aid in identifying and prioritizing these hazardous materials for improved detection and safety.
Area of Science:
- Chemical Engineering
- Computational Chemistry
- Materials Science
Background:
- Peroxide-based compounds like triacetone triperoxide (TATP) are frequently used in improvised explosive devices.
- Their volatility and ease of synthesis pose significant security threats, necessitating better hazard assessment and identification methods.
Purpose of the Study:
- To investigate peroxide structures using advanced computational methods.
- To link preliminary hazard screening with molecular identification for improved safety and detection.
Main Methods:
- Utilized density functional theory, molecular orbital analysis, and thermodynamic modeling.
- Performed quantum chemistry-based mass spectrometry simulation (QCxMS) for decomposition pathways and spectral predictions.
Main Results:
- Calculated explosive characteristics and predicted NMR, IR, and Raman spectra for TATP and related peroxide structures.
- Simulated decomposition pathways and mass spectral fingerprints for enhanced identification.
Conclusions:
- Integrated computational approaches provide robust tools for hazard prioritization of peroxide explosives.
- These methods improve detection capabilities and aid in understanding hazardous peroxide materials.
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