Article
Chemistry, Physical
Siqi Qiu, Xue Zhao, Yuanyuan Li, Wenyuan Ding, Junrui Huang
Summary: This study constructed TKX-50 crystal scaling models with three types of defects using molecular dynamics simulations and investigated their influence on the properties of TKX-50 crystals. The simulation results showed that models with a higher bond length and higher percentage activation of the N-N bond of the initiator had lower diatomic energy, cohesive energy density, and density, indicating higher crystal sensitivities.
Article
Biochemistry & Molecular Biology
Yiwei Zhang, Ruijun Gou, Yahong Chen
Summary: In this study, CL-20/HMX-solvent interface models were established to investigate the effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal. Molecular dynamics simulations were applied to analyze the interactions, and it was found that the mole ratios of solvent play a significant role in the molecular interactions and ultimately favor the formation of CL-20/HMX cocrystal with a 1:3 ratio of DMSO-acetonitrile.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Polymer Science
Hu Niu, Yan Xing, Shusen Chen, Shaohua Jin, Lijie Li
Summary: Four energetic binders (PGN, PNIMMO, PBAMO, GAP) were mixed with TKX-50 to form TKX-50-based PBXs. The binding energies between each energetic binder and TKX-50 were different, with PNIMMO showing the highest combined ability. The addition of the energetic binders decreased the rigidity of TKX-50-based PBXs and improved their plasticity, with PGN having the highest plastic ability. The moldability of TKX-50-based PBXs was also improved, with PGN showing the most significant improvement. Furthermore, the detonation performances of TKX-50-based PBXs were enhanced compared to common binders.
Article
Chemistry, Physical
Chunhai Yang, Xue Li, Ning Zhou, Huilong Dong, Xiuli Hu, Junxun Jin, Tao Huang, Jinhui Wang
Summary: In this study, two conformations of the TKX-50 molecule were optimized and analyzed to reveal their intramolecular weak interactions. The results showed that there are various weak interactions in both conformations, with conformation II having higher bonding energy and more stable geometry.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Thermodynamics
Xiaohe Wang, Gazi Hao, Lei Xiao, Yubing Hu, Guangpu Zhang, Suwei Wang, Junqing Yang, Wei Jiang
Summary: This paper summarizes the research advances in the thermal decomposition of TKX-50, examines the thermal decomposition path of TKX-50, and analyzes the changes in the thermal decomposition process of TKX-50 under different conditions and in different systems. It also provides prospects for future research focus, which is valuable for improving the detonation performance of TKX-50 and designing new energetic ionic salts.
THERMOCHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Mingming Zhou, Genwang Wei, Yao Zhang, Dong Xiang, Caichao Ye
Summary: In this study, large-scale reactive molecular dynamics simulations were used to investigate the influence of nanostructures, size effects, and temperature on the decomposition processes of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The results showed that nanostructures have a significant accelerative effect on the thermal decomposition of HMX, and high temperatures can further increase the decomposition rate of HMX nanoparticles.
Article
Materials Science, Multidisciplinary
Zengqiang Cao, Xiaoyu Huang, Yanqing Wang, Chaoyang Zhang, Xianggui Xue, Guansong He, Hongyan Wang, Yuxiang Ni
Summary: In this study, the thermal stability of explosive HMX was improved by grafting different functional groups (hydroxyl, carboxyl, and butyl) on the surface of graphene. Molecular dynamics simulations were used to study the thermal transport across the graphene-HMX interface. The results showed that a covalent functionalization coverage rate of less than 7.5% was not beneficial for heat transfer, but increasing the coverage rate significantly enhanced the interfacial thermal conductance (ITC). Among the functional groups studied, butyl had the greatest impact on ITC, increasing it by 48.5% compared to pristine graphene-HMX. The results from molecular dynamics simulations were also used to predict the effective thermal conductivity of graphene-HMX composites using an effective medium theory-based model, and the major factors influencing the composite thermal conductivity were identified. This study enhances the understanding of heat transport in HMX composites and provides guidance for the structural design of thermally conductive HMX-based explosives.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Yi-Hua Du, Fu-Sheng Liu, Qi-Jun Liu, Bin Tang, Mi Zhong, Ming-Jian Zhang
Summary: The band structure, total density of states, and atomic orbit projected density of states analysis were performed to investigate the HMX/NMP cocrystal using first-principles calculations. Results show that the cocrystal has a direct band gap and weak interactions between HMX and NMP molecules. Hybridization between O and H orbits was observed, with charge transfer from H to O atoms. Various intermolecular interactions were identified, with the C-H horizontal ellipsis O type hydrogen bond playing a key role in the structure formation.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Engineering, Multidisciplinary
Jun-Feng Wang, Shu-Sen Chen, Shao-Hua Jin, Qing-Hai Shu, Feng-Lei Huang, Jian Ruan, Xiao Ma, Kun Chen
Summary: In this study, the thermal hazards of TNT and DNAN as molten binders in TKX-50-based meltcast explosives were comparatively analyzed. The results showed that DNAN/TKX-50 performed better in terms of thermal safety compared to TNT/TKX-50. However, the sensitivity to heat was reversed due to different heating modes. The cook-off experiment results confirmed the thermal hazard assessment obtained from the ARC analysis, indicating that replacing TNT with DNAN as the molten binder reduces the hazard of TKX-50 melt cast explosive. Furthermore, the cook-off experiments also demonstrated that DNAN/TKX-50 exhibited superior thermal stability compared to TNT/TKX-50, consistent with the results of the constant heating mode.
DEFENCE TECHNOLOGY
(2022)
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
Thermodynamics
Yue Wang, Suwei Wang, Fan Guo, Huzeng Zong, Cao Yang, Lei Xiao, Gazi Hao, Wei Jiang
Summary: This study investigates the interaction between polar functional groups on chemically modified graphene and energetic ionic materials and its effect on the pyrolysis mechanism. It is found that highly oxidized graphene has the greatest impact on the thermal decomposition of energetic materials. By manipulating the content of oxygen-containing functional groups, the thermal decomposition temperature and gaseous products of the final compound can be controlled.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Multidisciplinary
Kui Chen, Wenbo Wu, Hongtu Zhao, Yiwei Wei, Shanshan Zhu, Xin Huang, Na Wang, Ting Wang, Hongxun Hao
Summary: By utilizing a cocrystal strategy, a brittle, photo-driven dynamic crystal was successfully transformed into flexible dynamic crystals, improving both fluorescence and photo-response properties. The research found that the cocrystals exhibit rare 2D elastic bending and twistable deformation properties, which have not been observed in cocrystals before. Through crystallographic analysis, experimental tests, and theoretical calculations, the mechanisms behind these properties were determined. Furthermore, a flexible photo-controlled switch was designed and tested based on the multiple flexibilities of the cocrystals.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Qian Jia, Jia Wang, Shijie Zhang, Jiaoqiang Zhang, Ning Liu, Kaichang Kou
Summary: The study found that the choice of solvent has a crucial influence on the dissolution behavior of the 2HNIW•HMX cocrystal and the size and position of each region in the phase diagram, while temperature has no apparent effect on the overall appearance of the phase diagram. Proper selection of solvent and conditions can achieve the preparation of the cocrystal.
Article
Chemistry, Applied
Thomas M. Klapoetke, Stanislaw Cudzilo, Waldemar A. Trzcinski, Jozef Paszula, Lukas Bauer, Christian Riedelsheimer, Jasmin T. Lechner
Summary: This study investigates the behavior of the high-nitrogen compound TKX-50 in model thermobaric formulations. The addition of Al to TKX-50 reduces the heat of detonation, but Al reacts with the detonation products of TKX-50 in an exothermic manner, contributing energy. Aluminized TKX-50 charges generate higher overpressure and temperatures when detonated in an air atmosphere.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Applied
Valery P. Sinditskii, Valery V. Serushkin, Vasiliy Kolesov
Summary: TKX-50 exhibits high explosive performance, with slightly lower detonation velocity compared to CL-20 due to overestimation of enthalpy of formation. High-energy composite propellant formulations containing TKX-50 have lower specific impulse than compositions based on CL-20 and HMX.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2021)