A new family of vinyl bridge 1,1'-(ethane-5-yl)-bis(3,4-diamino-1,2,4-triazolium) salts were explored as novel structural energetic materials. These new salts were further characterized by elemental analysis, infrared and multinuclear NMR spectra. Structural confirmation of nine salts such as 4-11 and 14 was supported by single-crystal X-ray diffraction. Theoretical investigations associated with heats of formation and detonation performance were carried out by employing the Gaussian 09 program and the EXPLO5 V6.02 code, respectively. The sensitivities towards impact and friction were studied using BAM standards. According to the experimental and computational data, these salts show densities ranging from 1.61 to 1.82 g cm at 298 K, good thermal stabilities (T: 217 °C-322 °C), excellent detonation performance (P: 7809 m s to 9640 m s, D: 24.6 GPa-33.9 GPa) and rational impact and friction sensitivities (IS: 4 J to 60 J, FS: 120 N to 360 N).
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http://dx.doi.org/10.1039/c7dt01261f | DOI Listing |
J Environ Manage
December 2024
Federal University of Ouro Preto, Brazil. Electronic address:
This study introduces a comprehensive methodology for selecting blasthole diameters in open-pit mining, aiming to reduce the environmental impact while addressing the limitations of traditional empirical methods that often yield suboptimal productivity, cost efficiency. By integrating critical parameters such as bench height, rock and explosive properties, desired fragmentation size, production scale, and operational specifics, the methodology seeks to minimize negative effects on nearby communities while optimizing blasting practices. The methodology consists of four key steps: calculating potential diameters based on bench height, verifying influential factors affecting diameter selection, assessing environmental impacts of blasting activities, such as blasting-induced vibration and flyrock, and ultimately choosing the optimal diameter.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430073, PR China. Electronic address:
Asymmetric supercapacitors (ASCs), which combine the advantages of electric double-layer capacitors and pseudocapacitors, have attracted more and more research interest. However, the performance of water-based ASCs often faces the challenge of electrolyte freezing at low temperatures. To resolve the problem, a ternary deep eutectic solvent (DES) with an eutectic point of less than -100 °C was first prepared.
View Article and Find Full Text PDFJ Mol Model
December 2024
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, 621010, China.
Context: High-energy density materials (HEDMs) are integral to modern society and are in high demand. Consequently, the design and synthesis of energetic material molecules have garnered significant research interest. This study focuses on the furazan ring system as a core for developing superior HEDMs.
View Article and Find Full Text PDFJ Mol Model
December 2024
State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, China.
Context: Ammonium dinitramide (ADN) is highly hygroscopic, which poses significant challenges in its practical applications. Consequently, mitigating this hygroscopic nature has been a primary focus in the research and development of ADN. This study investigated the properties of the ADN/3-amino-4-nitrofurazan (ANF) cocrystal using density functional theory, molecular dynamics, and Monte Carlo methods.
View Article and Find Full Text PDFJ Org Chem
December 2024
Department of Chemistry, University of Idaho, Moscow, Idaho 83844-2343, United States.
The functionalization of pyrazole-based compounds with dinitromethyl and -hydroxytetrazole groups resulted in enhanced energetic properties. Two key compounds, 5-(dinitromethyl)-3,4-dinitro-1-pyrazole () and 5-(3,4-dinitro-1-pyrazol-5-yl)-1-tetrazol-1-ol (), along with their salts, were synthesized and evaluated for their energetic properties. Notably, the bishydroxylammonium salts (: 8778 m·s; : 33.
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