Article
Chemistry, Multidisciplinary
Jiachen Li, Cong Zhang, Chi Zhang, Huijun Ma, Zhaoqi Guo, Chenglin Zhong, Ming Xu, Xuanjun Wang, Yaoyu Wang, Haixia Ma, Jieshan Qiu
Summary: Water electrolysis involves two parallel reactions, oxygen evolution and hydrogen evolution. The energy-intensive oxygen evolution is a limiting step in water electrolysis. Coupling the electrooxidation of organic alternatives with hydrogen evolution allows for the simultaneous production of high-value organic fine chemicals and hydrogen.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Chao Zhang, Ting-wei Wang, Zu-jia Lu, Zhen-xin Yi, Bao-long Kuang, Shu Bu, Zhi-ming Xie, Yan Li, Kun Wang, Jian-guo Zhang
Summary: By designing and characterizing ionic salts PZCA•HClO4 (3) and ECPs [Ag(PZCA)ClO4]( n ) (4), it was found that they exhibit better thermal decomposition behavior, more suitable mechanical sensitivity, and more outstanding initiation performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Xiue Jiang, Yalin Yang, Huiying Du, Bo Yang, Pengfei Tang, Bo Wu, Congming Ma
Summary: A new family of nitrogen-rich nitrotriazolate-based energetic compounds with a triazene bridge was synthesized and characterized. These compounds exhibited good thermal stabilities, low sensitivities, high positive heats of formation, and high detonation velocities and pressures. Some of them also showed excellent laser-ignited combustion performance.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Kejia Li, Wei Huang, Ziwei An, Xiangshuai Wei, Yongxing Tang
Summary: The study has successfully synthesized a promising heat-resistant explosive with high density, detonation velocity, and low impact and friction sensitivities through a simplified synthetic route. Under optimized conditions, scaled-up production of the material with high yield has been achieved, offering bright prospects for industrial production.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Gayani N. Pallewela, Ryan P. A. Bettens
Summary: In this study, quantum mechanical calculations were used to predict the impact sensitivity trends for nitrogen rich energetic salts AOD and NRTZ. The results showed that CAMB3LYP/6-31G(d)/IEFPCM = water level of theory provided an excellent qualitative prediction of impact sensitivity, demonstrating the potential of quantum mechanical predictions for designing advanced energetic salts with enhanced stability.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Tian Lu, Yuna He, Jia Song, Zhengwen Hou, Hongquan Yin, Guijuan Fan, Fu-Xue Chen
Summary: Eight energetic salts based on 1,2,4-oxadiazole with a gem-dinitro group have been developed, with all structures confirmed using various analytical techniques. These salts, which include a potassium salt and a hydrazinium salt, are insensitive to impact (>40 J) and exhibit higher energy levels than trinitrotoluene (TNT).
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Jinhao Zhang, Zhiyuan Jin, Yunlong Xia, Ying Li, Wenjia Hao, Zhicheng Guo, Ying Wang, Rufang Peng, Bo Jin
Summary: pi-Stacking structures have been extensively researched due to their remarkable ability to balance safety and energy in energetic materials. In this study, we designed and synthesized triazole/tetrazole-based energetic compounds with conjugated structures. A pi-stacked energetic inner salt, TzTO center dot H2O, was successfully obtained through a four-step reaction process. Additionally, the compounds exhibited high stability, insensitivity, and good detonation performance, surpassing that of TNT.
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, Multidisciplinary
Wenqi Ma, Jie Li, Chunlin He, Siping Pang
Summary: In recent years, there has been increasing attention on the safety of energetic materials. The design and synthesis of heat-resistant and insensitive energetic materials has become an urgent problem to solve. This study successfully designed and synthesized two series of energetic salts based on isomeric triamino triazolo-triazine fused-ring compounds. The new compounds were fully characterized and their different properties and stabilities were explained based on crystal structures and packing patterns. One of the compounds, perchlorate 9, showed high decomposition temperature and superior detonation performance, suggesting its potential application as a heat-resistant insensitive explosive.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Wen-Shuai Dong, Wen-Li Cao, Qamar-un-Nisa Tariq, Xiao-Wei Wu, Yong Hu, Chao Zhang, Jian-Guo Zhang
Summary: Two bimetallic complexes of 4-hydroxy-3,5-dinitropyrazole were synthesized and characterized, showing promising catalytic performance in the thermal decomposition of ammonium perchlorate by significantly lowering the activation energy.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Dongshuai Su, Jinxiong Cai, Ping Yin, Siping Pang
Summary: In this study, a highly thermostable energetic compound was synthesized through regioisomeric N-functionalization of an asymmetric pyrazole-triazole backbone. The compound showed effective competition with other N-methyl functionalized nitrogen-rich azoles and low sensitivity to impact and friction, making it a heat-resistant energetic material.
Article
Chemistry, Multidisciplinary
Wen-Shuai Dong, Yong Hu, Zu-jia Lu, Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The design of energetic compounds usually focuses on achieving the plane effect to obtain compounds with high density, high thermal stability, and low sensitivity. A four-ring energetic compound was efficiently designed and synthesized by a clever intramolecular cyclization strategy. The compound exhibits excellent performance with good thermal stability, mechanical sensitivity, and positive heat of formation.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Engineering, Environmental
Ajay Kumar Chinnam, Jatinder Singh, Richard J. Staples, Jeanne M. Shreeve
Summary: This study presents two simple and efficient synthetic routes to a novel material, bis (3-(trinitromethyl) - 1H-1,2,4-triazol-5-yl) methanone, with high performance, acceptable thermostability, and low mechanical sensitivity, which are desirable properties in competitive material design. The material exhibits interesting chemical reactivity and has been well characterized using advanced spectroscopic techniques. The findings suggest that expanding the functionality of carbonyl-bridged compounds may offer an alternative approach to achieve high-performing materials.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Jingwei Meng, Teng Fei, Jinxiong Cai, Qi Lai, Jinya Zhang, Siping Pang, Chunlin He
Summary: In this work, a novel energetic molecule DATNBP-2 was designed and synthesized, which exhibited high density, high thermal decomposition temperature, and excellent detonation performance. It outperformed traditional explosives in terms of stability.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Feng Yang, Yaqi Qin, Pengcheng Wang, Qiuhan Lin, Yuangang Xu, Ming Lu
Summary: In this study, a high-stability monocyclic hydroxytetrazole derivative was prepared, and a series of insensitive energetic ionic salts were derived from it. These salts exhibit excellent detonation performance and thermal stability, making them promising candidates for high-energy explosives.
DALTON TRANSACTIONS
(2022)
