ReviewMolecules (Basel, Switzerland)2016
Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.
Review in Molecules (Basel, Switzerland), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Molecular dynamics study of composition-dependent intermolecular interactions and trigger-bond stability in DNTF/HMX melt-cast explosive mixtures.Journal of molecular modeling · 2026Article
- Machine learning innovations for reliable gurney energy estimation in energetic materials.iScience · 2026Article
- Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.Journal of molecular modeling · 2025Article
- Photodissociation Dynamics of the Highly StableThe journal of physical chemistry. A · 2024Article
- Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.Journal of molecular modeling · 2023Article
- Thermochemistry, Tautomerism, and Thermal Stability of 5,7-Dinitrobenzotriazoles.International journal of molecular sciences · 2023Article
- Control of Explosive Chemical Reactions by Optical Excitations: Defect-Induced Decomposition of Trinitrotoluene at Metal Oxide Surfaces.Molecules (Basel, Switzerland) · 2023Article
- Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics.ACS physical chemistry Au · 2022Article
- Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivatives─A DFT Study.The journal of physical chemistry. A · 2022Article
- Anisotropic Reaction Properties for Different HMX/HTPB Composites: A Theoretical Study of Shock Decomposition.Molecules (Basel, Switzerland) · 2022Article
- Photolysis of the Insensitive Explosive 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB).Molecules (Basel, Switzerland) · 2021Article
- Molecular Dynamics Simulations of the Thermal Decomposition of 3,4-Bis(3-nitrofurazan-4-yl)furoxan.ACS omega · 2021Article
- Recruiting Perovskites to Degrade Toxic Trinitrotoluene.Materials (Basel, Switzerland) · 2021Article
- Recent Advances in Synthesis and Properties of Nitrated-Pyrazoles Based Energetic Compounds.Molecules (Basel, Switzerland) · 2020Review
- Theoretical Investigation of Energetic Salts with Pentazolate Anion.Molecules (Basel, Switzerland) · 2020Article
- First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene.Journal of molecular modeling · 2019Article
- Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation.RSC advances · 2019Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.
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