ArticleThe journal of physical chemistry letters2025
Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester Explosives.
Article in The journal of physical chemistry letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Detection and characterization of explosives and explosives residues: a review 2022-2025.Forensic science international. Synergy · 2026Review
- Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5-H-Imidazo-[4,5-c]-Pyridazine and 1,2,4-Triazolo-[4,3-a]-Pyrazine Scaffolds.Journal of computational chemistry · 2026Article
- Prediction of Standard Combustion Enthalpy of Organic Compounds Combining Machine Learning and Chemical Graph Theory: A Strategy.ACS omega · 2025Article
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Authors and funding
4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The ability to predict the handling sensitivity of new organic energetic materials has been a longstanding goal. We report the synthesis and characterization of six new nitropicramide energetic materials with mixed functional groups that mimic known explosives such as nitroglycerin, erythritol tetranitrate (ETN), and pentaerythritol tetranitrate (PETN). The molecules have been studied theoretically using quantum molecular dynamics (QMD) simulations and density functional theory (DFT) calculations to identify the weakest bond in the reactants - the trigger-linkages - which control handling sensitivity, and to quantify their specific enthalpies of explosion. In good accord with the drop weight impact sensitivity data, our calculations predict that the sensitivities of the molecules are very similar owing to the small variations of the energy output and rates of trigger linkage rupture. In addition, both the QMD and DFT calculations point to the nitropicramide N-NO
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