Catalytic effects of substituents in amino and guanidino derivatives of azolo-annelated and 3,6-disubstituted 1,2,4,5-tetrazines
March 2025
This work describes the synthesis of molecular and molecular-ionic derivatives of azolo[1,2,4,5]tetrazines and 1,2,4,5-tetrazines containing amino and guanidino fragments. Experimental and computational...
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Fully-iodinated bridged pyrroles as high thermostable energetic biocidal materials
March 2025
Pyrrole is one of the important versatile skeletons for functional materials, fully-substituted pyrroles can achieve multiple substitutions. But, spatial site resistance effects make its synthesis difficult....
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Atomistic mechanism underlying shock-induced phase transition in HfNbTaTiZr energetic high-entropy alloy
March 2025
Energetic high-entropy alloys (HEAs), known for their exceptional mechanical properties and high energy density attributes, have attracted significant attention in energetic structure materials. However,...
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Atmosphere effects on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticle pyrolysis: A ReaxFF molecular dynamics study
March 2025
1,3,5-Triamino-2,4,6-trinitrobenzene (TATB), an insensitive explosive, is exposed to the atmosphere during manufacture, storage and use, which can lead to changes in energy and sensitivity, particularly...
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On-site trace detection of explosives: From ultra-sensitive SERS to integrated detection technology
March 2025
In light of escalating global tensions and the persistent frequency of terrorist incidents, explosives have caused unpredictable serious environmental problems in the worldwide. The imperative for rapid,...
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Synthesis and characterization of amphoteric salts and azo-bridged heat-resistant explosives with a 1,2,4-triazole framework
March 2025
The formation of anions and cations from amphoteric compounds is an effective method to adjust the properties of amphoteric energetic materials, but there are few reports in the field of energetic materials....
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March 2025
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2- Oxaadamantane-4,8,9,10-tetrayl tetranitrate: A novel oxa-type cage-like energetic compound
Available online 26 March 2025
Polynitrooxaadamantanes have a broad application prospect in the field of energetic materials. Herein, a novel cage-like energetic compound, 2-oxaadamantane-4,8,9,10-tetrayl tetranitrate, was synthesized...
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The effects of isomer ligands on characteristics of novel structural energetic coordination compounds
Available online 23 March 2025
In order to investigate the effect of isomeric ligands on complexes, based on previous work, the energetic coordination compound Cu(2H-4-APZ-5-CA)2(ClO4)4(ECCs-1) was creatively synthesized by using...
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Polynitro 1,2,3-triazole energetic materials with excellent properties through the combination of hydrogen-rich cation and N-amino group
Available online 4 March 2025
The safety of polynitro 1,2,3-triazole energetic materials is improved by introducing hydrogen-rich cation and N-amino group to strengthen the intermolecular hydrogen bond network. 2-Amino-4-nitro-5-dinitromethyl-1H-1,2,3-triazole...
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Understanding how molecular skeletal isomerism affects the stability of fused-ring energetic molecules: A comparative study of ICM-103 and NAPTO
Available online 3 March 2025
For energetic compounds with a specific composition, isomerism represents the significant factor influencing their physicochemical properties. It is therefore becoming increasingly important to gain...
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Theoretical study of the structure and energy performance of nitroformates and mono-, di-, tri- and tetranitromethanes
Available online 28 February 2025
Using the methods of quantum chemistry and atom-atom potentials, the molecular and crystal structure of a number of nitromethanes and their salts was modeled. Their thermochemical characteristics were...
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Region distribution of PTFE/Al-Ti composite jet and its penetration-deflagration damage mechanism for multi-spaced targets
Available online 23 January 2025
The reactive material-metal composite jet has received increasing attention due to the dual penetration-deflagration enhancement effect from high penetration of metal and deflagration reaction of Al...
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Electrochemical nitration to synthesize 1,3,4- trinitropyrazole
Available online 10 January 2025
To explore a sustainable nitration method for energetic materials, thereby mitigating the risks associated with the use of strong acids and oxidants typically employed in conventional synthesis. The...
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Advancing thermal stability through positional pyrazole isomerization: Synthesis and characterization of 2’-(1H-pyrazol-4-yl)-1H,2’H-5,5’-bistetrazole and its energetic derivatives
Available online 6 January 2025
The development of energetic compounds with superior comprehensive properties remains a central focus in energetic materials research. By employing positional pyrazole isomerization, we have successfully...
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Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations
December 2024
1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies...
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Shock reaction model for impact energy release behavior of Al/PTFE reactive material
December 2024
Metal/polymer reactive materials are inert under normal temperature and pressure conditions and possess a certain level of structural strength, allowing them to be fabricated into components such as...
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A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials
December 2024
The main challenge in designing new energetic materials is to find a good balance between four seemingly incompatible requirements, namely, high-energy content, low sensitivity, low production costs...
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Machine learning-assisted quantitative prediction of thermal decomposition temperatures of energetic materials and their thermal stability analysis
December 2024
In this study, machine learning (ML)-assisted regression modeling was conducted to predict the thermal decomposition temperatures and explore the factors that correlate with the thermal stability of...
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December 2024
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Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study
December 2024
Fluoropolymers play a crucial role as binders in polymer-bonded explosive (PBX) formulations. However, there is a lack of clear understanding of the effects of increased fluoropolymer crystallinity...
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