Abstract:
Abstract:
PAN Lin-hu , WANG Rui-hui , FAN Ming-ren , SONG Si-wei , WANG Yi , ZHANG Qing-hua
2024, 32(6):573-583. DOI: 10.11943/CJEM2024055
Abstract:Compared with the research and development model guided by experience and calculations, machine learning-assisted high-throughput virtual screening technology for energetic molecules has shown obvious advantages in terms of molecular design efficiency and quantitative analysis of structure-activity relationships. In view of the fact that nitrogen-rich fused ring energetic compounds usually show better energy-stable balance properties, this study uses machine learning-assisted high-throughput virtual technology to conduct chemical space exploration of [5,6] nitrogen-rich fused ring energetic molecules. Based on the [5,6] all-carbon skeleton, this study obtained 142,689 [5,6] fused ring compounds through combined enumeration and aromatic screening. At the same time, a machine learning algorithm was used to establish and optimize an energetic molecular property prediction model (including density, decomposition temperature, detonation velocity, detonation pressure, impact sensitivity and enthalpy of formation). The effects of nitrogen and oxygen atoms on the fused ring and functional groups on the molecule on the performance of energetic compounds were analyzed. The research results show that the structure-activity relationship of the generated fused ring compounds is consistent with the general correlation between energy and stability of energetic compounds, verifying the rationality of the prediction model. Taking detonation velocity and decomposition temperature as the criteria for energy and thermal stability, five molecules with outstanding comprehensive properties were screened, and the quantum chemical calculation results were in good agreement with the machine learning prediction results, which further verified the accuracy of the prediction model.
ZHANG Rong-zheng , LU Ming , XU Yuan-gang
2024, 32(6):584-590. DOI: 10.11943/CJEM2024053
Abstract:A trifluoromethyl-containing fused triazole-triazine energetic molecule, 3-(1H-tetrazol-5-yl)-7-(trifluoromethyl)-1,2,4-triazolo[5,1-c]-1,2,4-triazin-4-amine (
YANG Ya-lin , QIN Yi-feng , XIA Jiang-lu , DU Hui-ying , LI Xin-yu , WU Bo , MA Cong-ming
2024, 32(6):591-600. DOI: 10.11943/CJEM2024006
Abstract:Polycyclic energetic compounds with high nitrogen content have attracted much attention owing to their distinctive advantages in constructing novel energetic molecules with low mechanical sensitivity, good thermal stability and high density. The construction of polycyclic skeletons involves the incorporation of tetrazole into fused heterocycle, serving as high-energy organic fuel and hydrogen bond donors. Three self-assembled non-hydrated energetic compounds, namely 7-amino-6-(2H-tetrazol-5-yl)-pyrazolo[1,5-a]pyrimidine (
JIANG Shuai-jie , QIN Ya-qi , XU Yuan-gang , LU Ming , WANG Peng-cheng
2024, 32(6):601-607. DOI: 10.11943/CJEM2024028
Abstract:A novel nonmetallic salt, 3,5,7-triamino[1,2,4]triazolo[4,3-a][1,3,5]triazine pentazolate (
HU Li-jing-cao , SUN Huan-yu , AN Zi-wei , ZHAO Zi-chang , HUANG Wei , LIU Yu-ji
2024, 32(6):608-614. DOI: 10.11943/CJEM2023270
Abstract:5-amino-2H-pyrazol-3,4-dione-3-oxime-4-hydrazone (
LI Tao , YI Wen-bin , YU Qiong
2024, 32(6):615-622. DOI: 10.11943/CJEM2024039
Abstract:Two nitrogen-rich energetic salts, 5,5''-(hydrazine-1,2-diyl)bis(5,7-dihydro-[1,2,5]oxadiazolo[3,4-e][1,2,4]triazolo[4,3-a]pyrimidine-8(4H)-one) perchlorate (
WANG Zhe , YIN Ping , PANG Si-ping
2024, 32(6):623-630. DOI: 10.11943/CJEM2024056
Abstract:A coupling reaction using hydrochloric acid and potassium permanganate as oxidizing agents was carried out to synthesize compound
JIANG Tian-yu , LIU Tian-lin , WANG Kang-cai , XIA Hong-lei , ZHANG Wen-quan
2024, 32(6):631-640. DOI: 10.11943/CJEM2024091
Abstract:Based on two urotropine cage-like cationic structures, two new pentazolate salts, urotropine pentazolate salt (C6H13N9,
YU Pei-dong , LIU Qiang-qiang , Ding Xiao-yong , LIU Ying-le , GAO Hai-xiang
2024, 32(6):641-650. DOI: 10.11943/CJEM2024061
Abstract:The compound 5,7-bis(trifluoromethyl)-2-(dinitromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (
WEN Yu-jia , ZHANG Jing , DOU Jin-kang , TAN Bo-jun , LIU Ning
2024, 32(6):651-659. DOI: 10.11943/CJEM2024022
Abstract:Migration and leaching of plasticizers will severely affect the physical and mechanical properties of polymers. In this study, two new monomers, 3-(4-nitrofurazan-3-oxy-methyl)-3-bromomethyl oxetane (BrNFMO) and 3,3-bis(4-nitrofurazan-3-oxy-methyl) oxetane (BNFMO), were synthesized by the combination of 3-nitro-4-hydroxy-furazan and dibromomethyl oxetane (BBMO). Using hydroxy-terminated polyether (HTPE) as macromolecular initiator, three block copolymers containing azide groups were synthesizd by polymerization of BrNFMO, BNFMO and BBMO under the catalysis of boron trifluoride ether followed by azidation process. Then the detonation performance of the designed monomer structure was evaluated by quantum chemistry. Besides, the copolymerization process was optimized by the control variate method, and better copolymerization conditions were obtained. The results show that this series of novel energetic copolymers can further improve the energy level of the binders, and the intramolecular plasticizing strategy can result in energetic polymers with lower glass transition temperature (Tg) and viscosity by introducing azide groups into the polymer through the structure of azidofurazan ether, compared with directly introducing azide groups into the polymer. Tg can be reduced by 5.27 ℃, viscosity can be reduced by 4.90 Pa·s, and its thermal stability is also improved (thermal decomposition temperature (Td) can be increased by 7.3 ℃).
LIU You-hai , HUANG Shi , ZHANG Wen-quan , YANG Fu-sheng
2024, 32(6):660-671. DOI: 10.11943/CJEM2024088
Abstract:The development of energetic materials faces many challenges, and the traditional trial-and-error research model often results in long development cycles and low efficiency. With the advancement of data science and artificial intelligence (AI) technologies, a data-driven research model has emerged as a new path for the development of energetic materials. Polycyclic energetic compounds are currently a hot topic in the field of energetic materials, among which nitrogen-containing polycyclic frameworks, due to the presence of π electrons for delocalized resonance and multiple modifiable sites, exhibit enhanced molecular structural stability. At the same time, the presence of energy groups ensures the energy level of the molecules, achieving a good balance between energy and stability, overcoming the inherent contradiction between them. This study briefly introduces the workflow of data-driven development of novel energetic materials, outlines the latest research progress of data-driven methods for the development of nitrogen-containing polycyclic energetic compounds, and finally proposes prospects for the application of data-driven methods in the development of novel energetic materials. Future directions should consider supplementing data volume through means such as data augmentation and governance to improve the accuracy and generalization ability of model predictions. Machine learning models can be used to predict the molecular synthetic feasibility by establishing chemical reaction conditions and synthetic pathways, thereby accelerating the development of novel nitrogen-containing polycyclic energetic compounds.
LIU Lei , WANG Ze-tao , LIU Yu-ji , TANG Yong-xing , HUANG Wei
2024, 32(6):672-682. DOI: 10.11943/CJEM2024031
Abstract:Azido-bridged nitrogen-rich heterocyclic energetic compounds have high heat of formation and low mechanical sensitivity, making them widely applicable in the field of energetic materials. However, traditional preparation methods often involve oxidative coupling, which poses high safety risks and severe environmental pollution. In contrast, the electrochemical synthesis method is favored by researchers for its efficiency, controllability, and environmental friendliness. By adjusting the electrochemical reaction conditions, selective synthesis of azido-bridged nitrogen-rich heterocyclic energetic compounds with different structures can be achieved, opening up new possibilities for their synthesis. This study reviews the electrochemical synthesis methods, effects of electrolytes and electrodes, and possible reaction mechanisms of azido-bridged nitrogen-rich heterocyclic energetic compounds such as furazan, pyrazole, 1,2,4-triazole and tetrazole. Additionally, future research directions are proposed, including the electrochemical preparation of energetic molecules that cannot be synthesised by traditional methods, the construction of nitrogen-nitrogen bonds, carbon-nitrogen bond through electrochemical method, and the synthesis of various fused/bis-heterocylcic energetic compounds. Furthermore, the scaled-up synthesis of these compounds via the electrochemical method is also discussed. The study provides a reference for the research and development of electrochemically synthesized azido-bridged rich nitrogen-containing energetic molecules.
Design of Propellant and Propellant Charge
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