ArticleThe journal of physical chemistry letters2022
Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate Esters.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
8 citing papers in PubMed, 19 citations in OpenAlex.
- Detection and characterization of explosives and explosives residues: a review 2022-2025.Forensic science international. Synergy · 2026Review
- Electronic, mechanical, vibrational, and thermodynamic properties of 5,5'-bis(1,4-dinitro-1H-pyrazol-3-yl)-2,2'-bi(1,3,4-oxadiazole) based on first‑principles calculations.Journal of molecular modeling · 2026Article
- Structure prediction of porous organic crystals.RSC advances · 2026Article
- Highly Promising Primary Explosive: A Metal-Free, Fluoro-Substituted Azo-Triazole with Unmatched Safety and Performance.JACS Au · 2025Article
- Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester Explosives.The journal of physical chemistry letters · 2025Article
- An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives.Journal of the American Chemical Society · 2024Article
- Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity.Chemical science · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Energetic materials undergo hundreds of chemical reactions during exothermic runaway, generally beginning with the breaking of the weakest chemical bond, the "trigger linkage." Herein we report the syntheses of a series of pentaerythritol tetranitrate (PETN) derivatives in which the energetic nitrate ester groups are systematically substituted by hydroxyl groups. Because all the PETN derivatives have the same nitrate ester-based trigger linkages, quantum molecular dynamics (QMD) simulations show very similar Arrhenius kinetics for the first reactions. However, handling sensitivity testing conducted using drop weight impact indicates that sensitivity decreases precipitously as nitrate esters are replaced by hydroxyl groups. These experimental results are supported by QMD simulations that show systematic decreases in the final temperatures of the products and the energy release as the nitrate ester functional groups are removed. To better interpret these results, we derive a simple model based only on the specific enthalpy of explosion and the kinetics of trigger linkage rupture that accounts qualitatively for the decrease in sensitivity as nitrate ester groups are removed.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.