Article
Physics, Applied
Ju Hwan (Jay) Shin, Min Zhou
Summary: This study focuses on the response of composites consisting of high-explosive crystals and a polymeric binder under electrostatic excitation. The distributions of induced electric field vector and mechanical stress in the microstructures are examined, along with the effects of crystal-binder volume fraction, crystal size, and dielectric constants. The research suggests that controlled dielectric breakdown can be used to facilitate hotspot formation within energetic materials.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Energy & Fuels
Piotr Mertuszka, Bartlomiej Kramarczyk, Mateusz Pytlik, Marcin Szumny, Katarzyna Jaszcz, Tomasz Jarosz
Summary: This paper focuses on a proposed method for improving the energetic parameters of bulk emulsion explosives, specifically describing the performance of a novel bulk emulsion formulation in real mining conditions. The results show that the performance improvement achieved by the proposed emulsion modification method translates well into actual application conditions.
Article
Engineering, Multidisciplinary
Tong-hui Yang, Cheng Wang, Tao Li
Summary: This study proposes a direct numerical simulation scheme for solving the temporal-spatial multiscale problem of sympathetic detonation. By dividing the SD process into two stages and using different grid sizes, accurate tracking of the multi-material interface and solving of local Riemann problem are achieved. The developed Eulerian code for SD realizes three-dimensional parallel computing and has been verified to be accurate and feasible through experimental validation.
DEFENCE TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Yilin Cao, Weipeng Lai, Tao Yu, Yiding Ma, Yingzhe Liu, Bozhou Wang
Summary: Research has shown that graphite-like packing structures exhibit the lowest thermal decomposition activity, indicative of low thermal sensitivity. Differences in packing modes result in variations in material characteristics among different polymorphs, highlighting the importance of these findings for the development of advanced graphite-like energetic materials.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Applied
Sebastian Yocca, Davin G. Piercey
Summary: In this study, a novel synthetic route for the synthesis of 1-benzyloxy-5-aminotetrazole was developed, which involves the cyclization of O-benzylhydroxylamine and cyanogen azide followed by debenzylation using suspended Pd/C catalyst. The resulting 1-hydroxy-5-aminotetrazole showed high purity and its characterization was confirmed by various analytical techniques.
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2022)
Article
Chemistry, Inorganic & Nuclear
Ying Li, Honglei Xia, Siwei Song, Kangcai Wang, Qinghua Zhang
Summary: The first trinitromethyl-substituted pyrimidine derivative (3) was synthesized by directly nitration of its 2-methylpyrimidine precursor, and its structure was characterized by various analytical techniques. Compound 3 exhibited high density (1.85 g cm-3) and excellent detonation performances (vD = 8600 m s-1, P = 32.8 GPa), indicating its potential as a high-energy density material. Moreover, this study provides a mild and efficient method for the synthesis of trinitromethyl-substituted pyrimidine derivatives, which may have potential applications in the design and synthesis of other trinitromethyl-based heterocyclic compounds.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Xiaona Huang, Chongyang Li, Kaiyuan Tan, Yushi Wen, Feng Guo, Ming Li, Yongli Huang, Chang Q. Sun, Michael Gozin, Lei Zhang
Summary: Through machine learning analysis of a large amount of data on high energy density materials, the XGBoost model was found to perform best in predicting material properties, contributing to more efficient design of advanced HEDMs.
Article
Chemistry, Medicinal
Chunming Yang, Jie Chen, Runwen Wang, Miao Zhang, Chaoyang Zhang, Jian Liu
Summary: The study introduces three machine learning models - support vector machine, random forest, and Graph neural network - with molecular topology as the only input, to establish direct mappings between molecular structure and density. Through training and testing on over 2000 nitro compounds, it is found that the Graph neural network model has slightly higher accuracy compared to the traditional DFT-QSPR method, making it suitable for high-throughput screening of energetic compounds.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Inorganic & Nuclear
Daniel Shem-Tov, Natan Petrutik, Maximilian H. H. Wurzenberger, Melanie Meincke, Eli Flaxer, Boris Tumanskii, Lei Zhang, Roman Dobrovetsky, Sharly Fleischer, Thomas M. Klapoetke, Joerg Stierstorfer
Summary: Research on a new laser-ignitable compound with thermal and ignition properties shows potential for development in various detonator and initiator systems, presenting opportunities for further technological advancements.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Yaping Zhang, Tao Wang, Yuanhang He
Summary: The initial response process of PETN containing nanoscale spherical cavities under impact loading was investigated using the ReaxFF-lg force field and molecular dynamic method. The study found that hot spot formation goes through four stages, and a strong impact leads to more intense material focusing. It was also discovered that NO2 is produced in large quantities during the void collapse, indicating the activation of the PETN crystal's chemical reactivity.
Article
Chemistry, Applied
Lukas Bauer, Maximilian Benz, Thomas M. Klapotke, Andreas Selmeier
Summary: A performance value database for various common secondary explosives was established through the small-scale shock reactivity test (SSRT), and the evaluation of the test results was conducted using two different methods. The results showed differences in the absolute and relative standard deviations between the manual and optical evaluation methods.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Nanoscience & Nanotechnology
Feng Yang, Yaqi Qin, Shuaijie Jiang, Qiuhan Lin, Pengcheng Wang, Yuangang Xu, Ming Lu
Summary: This study successfully prepared novel lithium-based nitrogen-rich complexes by exploiting the structural properties of 1-hydroxy tetrazolium-5-hydrazine (HAZTO). The prepared complexes exhibited physicochemical parameters that were intermediate between simple ionic compounds and the complexes that formed them, enabling a favorable balance between high energy, high stability, and environmental friendliness.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Multidisciplinary
Lukasz Gutowski, Stanislaw Cudzilo
Summary: This paper reviews the achievements in the synthesis of new thermally resistant explosive compounds from 2009 to 2019, discovering some new thermally stable explosives that can match existing models in terms of thermal resistance and have higher detonation parameters.
DEFENCE TECHNOLOGY
(2021)
Article
Chemistry, Applied
Leonard Stiel, Ernest Baker, Philip Samuels, Rodger Cornell, David Rydzewski
Summary: An extended JCZ3 based equation of state has been applied to model high explosive detonation products in the JAGUAR computer model. This development introduces EXP-6 potentials parameterization for individual product species and mixing rules for species combination. Non-linear variable metric optimization is used for species parameterization and free energy minimized states. The study also includes the development of an analytic cylinder test model for comparison with experimental data.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Han-Xu Sun, Jie Zhou, Zhen Zhang, Mei He, Lian-Cheng He, Lin Du, Ming-Jin Xie, Qi-Hua Zhao
Summary: This study utilized two luminescent coordination polymers for efficient detection of tryptophan in water, with one showing better stability, higher sensitivity and selectivity, and extremely low toxicity, making it a promising candidate for in vivo detection. The study also analyzed the luminescent properties of the ligands and the quenching mechanism that occurs after tryptophan addition through experiments and theoretical analysis.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Michael Gruhne, Maximilian Benz, Tizian Lorenzen, Tobias Lenz, Thomas M. Klapoetke, Joerg Stierstorfer
Summary: This work investigates the use of the anion nitrocyanamide in various energetic materials, focusing on the synthesis of energetic coordination compounds and nitrogen-rich salts. The study explores the coordination geometries and energetic properties of the compounds, and confirms their purity using elemental analysis and X-ray diffraction. Thermal stability and sensitivity tests were conducted to assess the performance of the materials.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Alicia M. W. Dufter-Munster, Alexander G. Harter, Thomas M. Klapoetke, Elena Reinhardt, Julia Roemer, Joerg Stierstorfer
Summary: Strontium-based red pyrotechnic colorants have lost their reputation due to the harmful effects on adolescents. In search of replacements, researchers have utilized the energetic properties, safety, and combustion behavior of nitropyrazoles to design corresponding lithiated materials. Extensive characterization and assessment of these materials were conducted to evaluate their potential as alternatives.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Applied
Thomas M. Klapoetke, Jasmin T. Lechner, Joerg Stierstorfer
Summary: This study compares the energetic parameters and sensitivities of different compounds and provides a comprehensive investigation through experiments and calculations.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Chemistry, Multidisciplinary
Maximilian Benz, Thomas M. Klapoetke, Tobias Lenz, Joerg Stierstorfer
Summary: This study investigates the sensitivities and properties of derivatives of 5-azido and 5-nitraminotetrazole compounds through functionalization with different groups. Extensive characterizations and tests were conducted on the obtained products.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Maximilian Benz, Thomas M. Klapoetke, Niklas Koelbl, Jürgen Kuch, Tobias Lenz, Ersel Parigi, Jörg Stierstorfer
Summary: In this study, the known material pentaerythritol tetranitrate (PETN) was modified by introducing nitramine, ionic nitramine, amine, ionic amine, and tetrazole functionalities. The obtained compounds, which are structurally similar to PETN, show potential to replace toxic TNT based on their sensitivity, thermal behavior, and performance.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Organic
Veronika Fuchs, Konstantin Karaghiosoff, Thomas M. Klapoetke, Joerg Stierstorfer, Michael Voggenreiter
Summary: By introducing azide and tetrazole functionalities to an oxetane ring, energetic oxetanes with higher nitrogen contents than previously reported were synthesized. The synthesized derivatives were characterized through various methods and their crystal structures were determined. Their sensitivities and energetic properties were also evaluated.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Markus Roesch, Michael S. Gruhne, Marcus Lommel, Simon M. J. Endrass, Joerg Stierstorfer
Summary: In this study, nitrogen-rich endothermic ligands 1vinyl-5H-tetrazole (1-VTZ, 1) and 1-allyl-5H-tetrazole (1-ATZ, 2) were used to form energetic coordination compounds (ECCs) with 3d metal ions (Mn2+, Fe2+, Cu2+, Zn2+, Co2+, Ni2+). The performance and sensitivity of the complexes were discussed by varying the ligands and chain length. The compounds were characterized and evaluated for their energetic performances using various analytical methods and sensitivity tests.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Thomas M. Klapoetke, Guillaume Lemarchand, Tobias Lenz, Moritz Muehlemann, Joerg Stierstorfer, Fabian Venetz, Ralf Weber, Jens Wutke
Summary: The sensitivity of pentaerythritol tetranitrate (PETN) during the manufacturing process is investigated. Limited literature is available about the explosive during production, making it necessary to have a deeper understanding of safety parameters for optimization or changes in the process. Thus, a small-scale laboratory reactor is used to simulate the industrial process. Impact and friction sensitivities of emergency drowned, spent acid wet, and acid washed PETN are examined, along with samples taken from the filter of the SSE production. This data will enhance handling safety and plant design.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Organic
Elena Reinhardt, Simon Thamm, Joerg Stierstorfer, Thomas M. Klapoetke
Summary: In this study, six different energetic salts and three new derivatives of methylene bridged nitropyrazoles were synthesized and extensively characterized. The compounds were evaluated for their sensitivities and energetic properties. The effect of introducing methylamino and methylnitramino groups in alkyl-bridged nitropyrazole system on their properties was investigated. Additionally, the suitability of an azido compound as a potential metal-free primary explosive was examined.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Maximilian Benz, Arthur Delage, Thomas M. Klapoetke, Moritz Kofen, Joerg Stierstorfer
Summary: The research project aimed to identify a literature known explosive for future use as a melt-cast explosive. The substance should meet all industrially relevant requirements in addition to being theoretically suitable as a substitute. Extensive literature research was conducted to identify suitable candidates, followed by resynthesis and verification of key properties for the three most promising substances. If all criteria are met, synthesis optimization and preindustrial upscaling should be conducted.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Applied
Thomas M. Klapoetke, Jasmin T. Lechner, Leon W. B. Stanislawski, Joerg Stierstorfer, Moritz Muhlemann, Guillaume Lemarchand
Summary: In this study, the synthesis of RDX via the intermediate TRAT was investigated as a possible alternative industrial production method. Feasible nitration methods from TRAT to RDX were also explored. The suitability for large-scale production, comparison of established methods, and feasibility of a new flow process were discussed.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Multidisciplinary
Jasmin T. Lechner, Christian Riedelsheimer, Simon M. J. Endrass, Nina M. Gerold, Jennifer Heidrich, Burkhard Krumm, Joerg Stierstorfer, Thomas M. Klapoetke
Summary: Numerous nitramine bridged compounds with promising properties have been identified in the field of energetic materials. This study synthesized and characterized several new energetic materials and compared their properties to the traditional material RDX. The thermal behavior and sensitivities of these compounds were also investigated.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Organic
Maximilian Benz, Sabrina Doerrich, Thomas M. Klapoetke, Tobias Lenz, Mohamed Mouzayek, Joerg Stierstorfer
Summary: A bishydroxymethyl-1,2,3-triazole compound was synthesized through a [3+2]-cycloaddition reaction with selective nitration. The obtained 2-nitrotriazole exhibited high density (1.764g cm(-3)) and detonation velocity (8590 m s(-1)), and could be classified as an oxidizer with an oxygen balance towards CO of 12%. Additional rare representatives of 2-nitro-1,2,3-triazoles were also synthesized and characterized using N-15 NMR spectroscopy, crystal structure analysis, and elemental analysis.
Article
Materials Science, Multidisciplinary
Maximilian H. H. Wurzenberger, Michael S. Gruhne, Marcus Lommel, Norbert Szimhardt, Joerg Stierstorfer
Summary: By synthesizing copper(ii) azide complexes and blocking possible coordination sites, primary explosives with manageable sensitivities can be obtained, providing promising candidates for replacing lead and perchlorate containing explosives.
MATERIALS ADVANCES
(2022)
Article
Education, Scientific Disciplines
Michael Scheid, Laura Pohl, Magdalena Rusan, Thomas M. Klapoetke, Stefan Schwarzer
Summary: Sparklers offer various topics for chemistry education, including redox chemistry, environmental impacts, and current research in pyrotechnics. The focus of this unit is on producing sparklers as a school experiment and testing their effects on living organisms. By passing sensitivity tests based on German safety guidelines, students can safely produce sparklers.
Article
Chemistry, Inorganic & Nuclear
Masoume Malmir, Majid M. Heravi, Zahra Yekke-Ghasemi, Masoud Mirzaei
Summary: In this study, a tri-component composite consisting of Fe3O4 nanoparticles, Keggin-type polyoxometalate, and graphene oxide was prepared and investigated as a catalyst for the oxidation of sulfides to sulfoxides. The catalyst showed excellent stability, high yields, and recyclability, making it a promising choice for organic-inorganic hybrid catalytic reactions conducted under mild conditions.
Article
Chemistry, Inorganic & Nuclear
Samuel D. Juarez-Escamilla, Sriloy Dey, Bruno Donnadieu, T. Keith Hollis
Summary: In this study, a bidentate Mo complex was synthesized using metalation and transmetalation methodology. The synthesis was optimized to achieve a high yield. The crystal structure of the bidentate complex was determined. Additionally, alternative forms of ligands were discovered in the reaction.
Article
Chemistry, Inorganic & Nuclear
Mohamed H. Abdel-Rhman, Ghada Samir, Mostafa A. Hussien, Nasser M. Hosny
Summary: This study investigated the dissolution performance of hydrazine carbonate solution on zirconium dibutyl phosphate (Zr-DBP), and found that hydrazine carbonate solution could promote the dissolution of Zr-DBP. The effects of dissolution temperature and hydrogen peroxide concentration on the dissolution efficiency were also explored, and the corrosion effect on stainless steel by hydrazine carbonate solution was studied.
Article
Chemistry, Inorganic & Nuclear
Qiaofang Fu, Fangyu Tan, Wu Ying
Summary: This study successfully prepared vermiculite/g-C3N4/TiO2 composites and found that under specific conditions, the composites exhibited excellent degradation effects, with a high degradation rate for methylene blue. Additionally, the composites were able to enhance surface area, reduce carrier loading rate, improve light energy utilization, and enhance durability.
Article
Chemistry, Inorganic & Nuclear
Annabelle G. W. Hodson, Robert T. Mason
Summary: Functionalised polystyrene resins have been found to be efficient catalysts in the synthesis of specific complexes, with the conversion rate controlled by the polymer structure. The addition of amines or amino acids can further yield substituted 13-butadienyl complexes, which have been analyzed by NMR.
Article
Chemistry, Inorganic & Nuclear
C. Kavitha, S. Anbarasan, P. Subramaniam
Summary: The sulfoxidation of PMAAs by the oxo(salen)chromium(V) complex in aqueous acetonitrile medium was studied. The rate of the reaction is influenced by the polarity of the medium and the substituents on PMAA, with electron donating substituents accelerating the reaction and electron withdrawing substituents retarding the reaction.
Article
Chemistry, Inorganic & Nuclear
Qiang-Qiang Liu, Mithun Kumar Ghosh, Shu-Lan Cai, Xiao-Hong Liu, Lu Lu, Mohd. Muddassir, Tanmay Kumar Ghorai, Jun Wang
Summary: Three newly developed coordination polymers (CPs) with semiconducting properties were synthesized using hydrothermal methods. These CPs exhibit superior photocatalytic activity and can degrade organic pollutants effectively.
Article
Chemistry, Inorganic & Nuclear
Mehrnaz Aliahmadi, Ali Nemati Kharat, Jan Janczak
Summary: This study proposes a method for synthesizing allyl alcohol using cost-effective and renewable bio-resource glycerol. By utilizing catalysts, alcohol as a solvent, and a reducing agent, allyl alcohol with an efficiency of 100% was obtained. The structures of the newly synthesized complexes were determined using X-ray single crystallography.
Article
Chemistry, Inorganic & Nuclear
Ji-Yan Gao, Nan Zhang, Dong-Sheng Huang, Xiang-Rong Liu, Zai-Wen Yang, Shun-Sheng Zhao
Summary: Two new transition metal complexes I and II were synthesized and characterized. The complexes exhibited strong thermal stabilities and showed effective binding to CT-DNA and BSA. Complex II exhibited stronger inhibition activity against P. aeruginosa than gentamicin sulfate. These complexes have potential applications in drug research.
Article
Chemistry, Inorganic & Nuclear
Rishabh Ujjval, Hilal Ahmad Khan, Chinnappan Sivasankar, Natesan Thirupathi
Summary: In this study, a rigid 2-aminobenzimidazole type guanidine and its platinum complexes were synthesized through a series of reactions and characterized by various physical and chemical methods. The reaction mechanism was also explained through DFT calculations.
Article
Chemistry, Inorganic & Nuclear
Marcelo Carpes Nunes, Thais Zaboenco, Vinicius Kemper Melara, Gabriel Barros Baptistella, Andre Luiz Barboza Formiga, Andersson Barison, Fabio Souza Nunes
Summary: A new luminescent molecular thermometer has been developed, which uses the spin-crossover equilibrium of a nickelcyclen derivative to measure temperature. The sensor shows high sensitivity and accuracy.
Article
Chemistry, Inorganic & Nuclear
Yuyu Shan, Zhenqin Zhao, Xia Zhang, Zhan Wu, Xiu-Ling Li
Summary: In this study, a new bridging ligand was synthesized through refluxing, and two mononuclear Cu(I) complexes and two trinuclear Cu(I)-Eu(III) complexes were obtained through self-assembly. The Cu(I) antenna chromophores successfully transferred energy to the Eu(III) centers, achieving sensitized Eu(III) luminescence.
Article
Chemistry, Inorganic & Nuclear
Gabriela Sanchez-Lecuona, Mayra C. Vazquez-Nunez, Bruno Donnadieu, Miguel A. Munoz-Hernandez, Virginia Montiel-Palma
Summary: The reaction of RuHCl(PPh3)3 with GaMe3 has been studied and the obtained complexes were analyzed in detail. The results indicate the formation of a Ru-Ga bond, suggesting the generation of an in situ formed ambiphilic phosphinogallyl ligand. This is of significance for understanding the interaction between metal-halogen bonds and metal-small molecule bonds.
Article
Chemistry, Inorganic & Nuclear
Sevil Sener, Nursel Acar, Fatih Dumludag
Summary: The synthesis, characterization, spectroscopic and bonding features of a new Co (II) phthalocyanine compound containing two thiocarbohydrazone groups were explained. The compound showed semiconductor properties and potential as a temperature sensor.
Article
Chemistry, Inorganic & Nuclear
Ledja B. O. Davi, Aryanna S. P. N. Costa, Mariana S. Silva, Adriana S. Ribeiro, Cintya D. A. E. S. Barbosa, Julio C. S. Da Silva, Dimas J. P. Lima, Daniela S. Anunciacao
Summary: In this study, a dansyl derivative sensor called o-PDDS was prepared and used for the detection of Al3+ ions in water. The o-PDDS sensor exhibited high sensitivity and linear response towards Al3+ ions. Experimental and computational studies confirmed a 1:1 stoichiometry ratio between o-PDDS and Al3+ ions. Real sample analysis demonstrated the selectivity and detection performance of the sensor, indicating its potential for field use.
