Chemical Engineering Journal, Journal Year: 2021, Volume and Issue: 426, P. 131866 - 131866
Published: Aug. 18, 2021
Language: Английский
Energetic Materials Frontiers, Journal Year: 2023, Volume and Issue: 4(4), P. 254 - 261
Published: Sept. 4, 2023
Exploring the application of machine learning (ML) in energetic materials (EMs) has been a hot research topic. Accordingly, prediction detonation properties EMs using ML methods attracted much attention. However, predictive models for thermal decomposition temperatures (Td) have scarcely reported. Furthermore, small datasets used these reports lead to weak generalization ability models. This study created dataset containing 1022 molecules with Td values 38–425 °C and determined an optimal model through training. The gradient boost regression (GBR) yielded coefficient determination (R2) 0.65 mean absolute error (MAE) 27.7 test set. further explored critical features, determining that accuracy was significantly influenced by descriptors representing molecular bond stability (i.e., BCUT metrics) atomic composition Molecular ID). Finally, analysis outlier structure indicated can be improved incorporating features related interactions. results this help gain deep understanding EM properties, particularly construction feature selection.
Language: Английский
Citations
8
Journal of Hazardous Materials, Journal Year: 2024, Volume and Issue: 476, P. 135171 - 135171
Published: July 10, 2024
The accurate and rapid identification of explosives their toxic by-products is an important aspect safety protocols, forensic investigations pollution studies. Herein, surface-enhanced Raman scattering (SERS) used to detect different explosive molecules using improved substrate design by controllable oxidation the tungsten surface deposition Au layers. resulting furrow-like morphology formed at intersection Wulff facets increases nanoroughness improves SERS response over 300 % compared untreated surface. showed excellent reproducibility with a relative standard deviation less than 15 signal recovery 95 after ultrafast Ar/O2 plasma cleanings. detection limit for "dried on surface" measurement case was better 10−8 M moving scanning regime acquisition time 10 s, while "water droplets scenario LoD 10−7, which up 2 orders magnitude UV-Vis spectroscopy method. substrates were successfully classify molecular fingerprints HMX, Tetryl, TNB TNT, demonstrating efficiency sensor label-free screening in practice monitoring traces water medium.
Language: Английский
Citations
2
The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(5), P. 1507 - 1514
Published: Feb. 1, 2024
Electron delocalization has an important impact on the physical properties of condensed materials. However, L-electron in inorganic, especially nitrogen, compounds needs exploitation to improve energy efficiency, safety, and environmental sustainability high-energy-density materials (HEDMs). This Letter presents intriguing N8 molecule, ingeniously utilizing nitrogen's delocalization. The exhibiting a unique lollipop-shaped conformation, can fold at various angles with very low barriers, self-assembling into environmentally stable, all-nitrogen crystals. These crystals demonstrate unparalleled stability, high density, mechanical sensitivity, optimal electronic thermal conductivity, outperforming existing HEDMs. remarkable these designed are attributed two distinct delocalized systems within L-shell: π- lone pair σ-electrons, which not only stabilize molecular structure but also facilitate interconnected 3D networks intermolecular nonbonding interactions. work might pave way experimental synthesis stable solids.
Language: Английский
Citations
2
Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: unknown
Published: Sept. 1, 2024
Language: Английский
Citations
2
Chemical Engineering Journal, Journal Year: 2021, Volume and Issue: 426, P. 131866 - 131866
Published: Aug. 18, 2021
Language: Английский
Citations
14