Article
Chemistry, Physical
Yunqiu Li, Bin Li, Dan Zhang, Lifeng Xie
Summary: The study found that the structural, energetic, and mechanical properties of energetic composites are influenced by additives, the ratio of CL-20 to HMX, and external electric field. By adjusting and changing these factors, the stability and performance of energetic systems can be effectively improved.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Xiaosong Xu, Renfa Zhang, Wenxin Xia, Peng Ma, Congming Ma, Yong Pan, Juncheng Jiang
Summary: This study investigates the influence of external electric field on the sensitivity of energetic cocrystal materials. The results show that as the positive electric field increases, the sensitivity of the energetic cocrystals tends to be higher.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Xiaowei Wu, Zhichao Liu, Weihua Zhu
Summary: The external electric field (EEF) can induce sudden conformational changes in beta-HMX and epsilon-CL-20, while the conformational change in CL-20/HMX is a gradual process. The EEF can remarkably decrease the N-NO2 bond length and enhance hydrogen bonding interactions, leading to improved stability of the systems. This study provides insights into the effects of the EEF on energetic materials.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Ying Yin, Jingkai Wang, Jie Chen, Jie Sun, Heliang Sui
Summary: In this study, the thermal kinetics and decomposition mechanism of the CL-20/BTF cocrystal explosive were investigated. It was found that the cocrystal does not undergo phase transition or solid-liquid melting before decomposition, and its thermal decomposition consists of two parallel autocatalytic paths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Kun Wang, Weihua Zhu
Summary: The effects of different solvents on the molecular and crystal structures of CL-20 were evaluated through density functional theory and molecular dynamic simulations. Interactions between CL-20 and different solvent molecules were studied to clarify the driving force for their formation, and detonation performances of these crystals were predicted for selecting potential candidates for low sensitivity explosives. Additionally, the influence of an external electric field on the desolvation process of the CL-20/DMF solvate was simulated to provide insights into the electric field assisted desolvation process of energetic solvates.
Article
Chemistry, Multidisciplinary
Jidong Zhang, Wei Guo
Summary: This study used molecular dynamics simulations to investigate the effect of electric field on the decomposition of a CL-20/HMX cocrystal. The results showed that the electric field significantly influenced the sensitivity, with a constant field lowering the decomposition temperature and an oscillating field having a stronger heating effect but weaker impact on sensitivity. Additionally, HMX exhibited a desensitizing effect in the cocrystal under electric field.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Kegang Wu, Yunqiu Li, Xiaowei Wu
Summary: The study conducted molecular dynamics simulations to investigate the effects of external electric field on pentazole anion salts, finding that the field can induce conformational changes, impacting energetic properties and dynamics behaviors. Comprehensive analysis showed that the electric field improves thermodynamic stability and restricts anion diffusion. This study creatively introduced an external electric field and provides a new approach to enhance energetic materials.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Manzoor Sultan, Junying Wu, Ihtisham Ul Haq, Muhammad Mudassar, Lijun Yang, JiaoJiao Wu, Jianying Lu, Lang Chen
Summary: In this study, the thermal decomposition mechanism of CL-20/DNT cocrystal at different extreme temperatures was simulated and analyzed. The results showed that the CL-20/DNT cocrystal outperformed pure CL-20 in terms of sensitivity, potential energy, total number of species, number of carbon clusters, and explosion energy.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Gui-Yun Hang, Wen-Li Yu, Jin-Tao Wang, Tao Wang, Hui-Ming Shen
Summary: In this study, a novel energetic cocrystal composed of CL-20 and bicyclo-HMX was designed and its properties were predicted and compared. The results show that this cocrystal exhibits lower mechanical sensitivity, higher stability, and improved mechanical properties compared to pure CL-20.
STRUCTURAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Kang-bo Sun, Shu-hai Zhang, Fu-de Ren, Yong-Ping Hao, Shu-hong Ba
Summary: The study investigates the effects of external electric fields on trigger linkages, cage strain energies, surface electrostatic potentials, impact, and shock initiation sensitivities of CL-20. Results show that changes in N-NO2 bonds are more notable than cage-forming bonds, with CSEs often stronger in electric fields. N-NO2 cleavage is the primary decomposition pathway in detonation initiation, while surface ESPs suggest N-NO2 cleavage, C-N, and C-C bond breaking may initiate reactions.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Biochemistry & Molecular Biology
Gui-yun Hang, Jin-tao Wang, Tao Wang, Hui-ming Shen, Wen-li Yu, Rui-qiang Shen
Summary: This study establishes crystal models of different component ratios of three explosives and predicts their properties using molecular dynamics method. The results show that CL-20/TNAD cocrystal explosive with a component ratio of 1:1 has the highest binding energy, greater stability, lower mechanical sensitivity, and lower energy density. The cocrystal explosives with component ratios ranging from 10:1 to 1:1 exhibit desirable detonation performance. The cocrystal explosive with a component ratio of 1:1 has the best mechanical properties.
JOURNAL OF MOLECULAR MODELING
(2022)
Editorial Material
Biochemistry & Molecular Biology
Fu-de Ren, Kang-bo Sun
Summary: The study re-evaluated the calculation scheme for impact sensitivities of CL-20 in external electric fields and found that using the averages of surface electrostatic potentials may be more suitable for predicting impact sensitivity.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Engineering, Multidisciplinary
Hao-jie Li, Jian-chao Liu, Li Yang, Zhen-zhan Yan, Yue-wen Lu, Ji-min Han, Xiao-ting Ren, Wei Li
Summary: This research proposes an efficient systematic search approach to predict the stoichiometric ratio and crystal structure of CL-20/2,4-DNI cocrystal. It analyzes the intermolecular interactions and properties of the cocrystal and demonstrates that the systematic search approach has high reliability and accuracy. This approach provides a new strategy for the theoretical design of energetic cocrystals.
DEFENCE TECHNOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Qamar-un-Nisa Tariq, Maher-un-Nisa Tariq, Wen-Shuai Dong, Saira Manzoor, Faiza Arshad, Jian-Guo Zhang
Summary: Co-crystal formation is a promising method to enhance the physicochemical and energetic performance of CL-20. By forming new chemical compositions through noncovalent interactions, the properties of energetic materials can be modified. This review provides an overview of HNIW/CL-20-based co-crystals, including their synthetic methods, intermolecular interactions, and physicochemical and energetic properties, as well as discussing their applications, existing problems, and future challenges.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Biochemical Research Methods
Xiaosong Xu, Renfa Zhang, Wenxin Xia, Peng Ma, Congming Ma
Summary: In this study, the regulation effect of external electric field (EEF) on the properties of MTNI was explored using DFT. It was found that EEF significantly affects the geometric and electronic structure of MTNI, thereby influencing its sensitivity. Increasing EEF in the positive direction leads to a decrease in the energy gap of MTNI, with the total density of states dominated by the nitro groups. EEF also results in the appearance of new absorption peaks in the visible light region for MTNI.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Gaosheng Huang, Wei-Cheng Lin, Pei He, Yong Pan, Chi-Min Shu
JOURNAL OF MOLECULAR LIQUIDS
(2018)
Article
Chemistry, Applied
Jiawei Cui, Lei Ni, Juncheng Jiang, Yong Pan, Hao Wu, Qiang Chen
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2019)
Article
Chemistry, Physical
Peng Ma, Jinpeng Wang, Diandian Zhai, Lina Hao, Congming Ma, Yong Pan, Juncheng Jiang, Shunguan Zhu
JOURNAL OF MOLECULAR STRUCTURE
(2019)
Article
Engineering, Industrial
Xiaochen Gu, Jiandu Zhang, Yong Pan, Yuqing Ni, Congming Ma, Wei Zhou, Yuanyuan Wang
Article
Biochemistry & Molecular Biology
Peng Ma, Xuqin Liu, Lina Hao, Diandian Zhai, Jinpeng Wang, Congming Ma, Yong Pan, Juncheng Jiang, Lin Zhang
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Engineering, Chemical
Congming Ma, Mingjv Jing, Shuya Hou, Juncheng Jiang, Bin Zhang
Summary: The overview of Safety Engineering education in China covers the definition, geographical distribution, evaluation analysis, and curriculum setting. Despite the differences in professional characteristic courses offered by various universities, the challenges they face include a lack of engineering practice and professional competitiveness.
PROCESS SAFETY PROGRESS
(2022)
Article
Chemistry, Multidisciplinary
Xiue Jiang, Lan Li, Yalin Yang, Huiying Du, Yanjun Wang, Juan Zhu, Bo Wu, Congming Ma
Summary: The search for novel high-energy density materials (HEDMs) with high energy and good stability has been a driving force in the development of energetic materials. Recently, the noncovalent self-assembly strategy of energetic anions and cations has proven to be an effective method for creating HEDMs. This study demonstrated the successful development of new high energy materials using noncovalent self-assembly of bis(1,2,4-triazolyl)triazene and oxidant molecules. The resulting compounds exhibited excellent detonation properties and low mechanical sensitivities, making them potential insensitive energetic materials for various applications.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Xiu-e Jiang, Bo Wu, Bo Yang, Zai-chao Zhang, Ya-lin Yang, Hui-ying Du, Cong-ming Ma
Summary: In this study, new nitrogen-rich energetic salts were synthesized and characterized. The results showed that these compounds have high heats of formation, low impact sensitivity, and good combustion performance.
ENERGETIC MATERIALS FRONTIERS
(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
Lina Hao, Xuqin Liu, Diandian Zhai, Lei Qiu, Congming Ma, Peng Ma, Juncheng Jiang
Article
Chemistry, Multidisciplinary
Diandian Zhai, Jinpeng Wang, Lina Hao, Congming Ma, Peng Ma, Yong Pan, Juncheng Jiang