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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Atmosphere effects on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticle pyrolysis: A ReaxFF molecular dynamics study
Available online 14 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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Atomistic mechanism underlying shock-induced phase transition in HfNbTaTiZr energetic high-entropy alloy
Available online 7 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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Female power: Contributions to energetic materials science
Available online 7 March 2025
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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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Fully-iodinated bridged pyrroles as high thermostable energetic biocidal materials
Available online 4 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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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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Catalytic effects of substituents in amino and guanidino derivatives of azolo-annelated and 3,6-disubstituted 1,2,4,5-tetrazines
Available online 28 February 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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Tuning thermal stability and mechanical sensitivity of polynitro compounds via integrating energetic ionic salts
Available online 26 February 2025
Polynitro energetic compounds are a class of oxidant-rich energetic materials, playing a significant role in the field of solid propellants. Generally, an increase in the number of nitro groups present...
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Micro defect characterization of micro-CT images of PBX using deep learning and image processing method
Available online 20 February 2025
Polymer bonded explosive (PBX) is a composite explosive mainly made up of explosive crystals and binders. The presence of cracks and impurities within PBX impacts its mechanical properties and detonation...
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A theoretical study on the decomposition of TKX-50 with different vacancy defect concentrations under shock wave loading
Available online 17 February 2025
This study investigated the impacts of different vacancy defect concentrations on the decomposition of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) under shock wave loading using the ab...
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Quantum chemistry modeling of the unimolecular decomposition mechanism and substituent effects of pyrazolo-tetrazine: A case study of BITE-101
Available online 30 January 2025
4-amino-7,8-dinitropyrazolo-[5,1-d][1,2,3,5]-tetrazine 2-oxide (BITE-101) outperforms the benchmark explosive HMX in all aspects, showing application prospects as a new generation of high energy density...
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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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A low-cost bionic interface modification strategy for enhancing the safety performance of energetic powders using PCPA@MXene double coating
Available online 6 January 2025
Based on a simple catechol-amine co-precipitation strategy and biomimetic adhesion characteristics, this study prepared a desensitized CL-20@PCPA core-shell energetic powder using the phenolic and amino...
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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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Micromechanical models and experiments for diffractive elastic constants of TATB-based polymer-bonded explosives
December 2024
TATB-based polymer-bonded explosives (PBXs) exhibit intricate internal stress distributions due to crystal anisotropy. When diffraction techniques are employed to measure these internal residual stresses,...
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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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