• Solid-Phase Ripening Prediction Model for Ultrafine HNS based on Machine Learning

  ZHU Jin-can, WANG Chao, CAO Hong-tao, WANG Dun-ju, ZHANG Hao-bin, LI Shi-chun, JIN Bo, LIU Yu

  Online:June 09, 2025  DOI: 10.11943/CJEM2025060

  Abstract(9) HTML(56) PDF(1.88 M)( 22)

  Abstract:Ultrafine hexanitrostilbene （HNS） is widely used in explosion foil initiators and related applications due to its outstanding thermal stability and excellent high-voltage short-pulse performance. However， its high surface energy during service process leads to solid-phase ripening. Previous studies have explored the effects of temperature， residual solvents， and time on the solid phase ripening of ultrafine HNS， but these investigations primarily focused on isolated or narrowly factors. Currently， no multivariate predictive model has been established. In this study， a predictive model was developed based on previously obtained small angle X-ray scattering （SAXS） data， including specific surface area （SSA） and relative specific surface area （RSSA）， obtained under varying temperatures and residual dimethylformamide （DMF） contents. The model was constructed using machine learning algorithms and optimized empirical models. It comprehensively accounts for time， temperature， and residual DMF content in its predictions. The results show that on the training dataset， the random forest （RF） model achieved an R² of 0.9989 in predictions， while the polynomial regression （PR） model and optimized empirical model attained R² values of 0.9091 and 0.9129， respectively. By comparing the prediction performance of these three models， the most suitable model for predicting the solid phase ripening process of ultrafine HNS was identified. Furthermore， purity tests and scanning electron microscopy （SEM） characterization revealed that particle characteristic variations exert significantly influence on the extent of solid-phase ripening in ultrafine HNS. A predictive method was established for the solid-phase ripening process of ultrafine HNS， laying a foundation for investigating its aging mechanisms and optimizing storage stability.

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• Application of Data-driven Strategies in Energetic Material Design and Performance Prediction

  WANG Hai-feng, WANG Kang-cai, LIU Yu

  Online:May 27, 2025  DOI: 10.11943/CJEM2025076

  Abstract(42) HTML(210) PDF(1.61 M)( 254)

  Abstract:Technological and industrial transformations driven by data science and artificial intelligence are profoundly impacting the field of materials science， presenting both unprecedented opportunities and significant challenges for the innovation of energetic materials. As an emerging technology， machine learning offers novel research paradigm for the molecular design and synthesis of energetic materials. It is expected to solve the long-standing bottlenecks such as low efficiency， high cost， and lengthy development cycles. Although some successful cases have been reported， the application of machine learning across the full research cycle of energetic molecules—design， screening， synthesis， and performance validation—remains in a relatively immature stage compared with the application in other advanced materials domains. This review outlines the current research status of machine learning-assisted development of energetic materials， summarizes its applications in molecular design， single-property prediction， and multi-property simultaneous prediction. Nonetheless， the use of machine learning in design and synthesis of energetic materials with targeted properties remains fraught with challenges. Future efforts should prioritize the control of data quality and the construction of standardization frameworks， the development of interpretable machine learning models， and the establishment of interdisciplinary integration platforms， further promoting the efficient creation of high-performance energetic materials.

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• Simulation Study on Curing Shrinkage and Curing Kinetics of Solid Propellants

  ZHOU Tao, DU Yan-tao, XIE Xu-yuan, ZHONG Shan-wei, YU Yu-yang, LIU Xiang-yang, ZHOU Dong-mo

  Online:May 27, 2025  DOI: 10.11943/CJEM2025028

  Abstract(33) HTML(74) PDF(1.36 M)( 231)

  Abstract:A testing device for measuring the curing shrinkage rate of solid propellants was developed in this study. In addition， the online monitoring test of curing shrinkage of HTPB/IPDI propellant was carried out. The relationship between curing shrinkage and time during the curing process of solid propellant was obtained. By constructing the relationship between curing shrinkage， curing degree and curing kinetics， the curing degree change law and curing kinetics model of solid propellant during curing process were obtained. The results show that the curing shrinkage of solid propellants changes in a three-stage S-type. The maximum curing shrinkage is about 0.108%， and the maximum curing reaction rate is 7.809×10^-6. During the isothermal curing process， the curing reaction rate curve of HTPB/IPDI propellant shows a bell-shaped curve， so the thermal curing of solid propellant has autocatalytic characteristics. The pre-exponential factor A₀ of the self-catalytic kinetics model for HTPB/IPDI propellant is 379.0871 s^-1. The reaction orders m and n are 0.711 and 1.501. The results provide a new method to test the shrinkage of propellant and clarify the curing reaction characteristics of composite solid propellants.

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• Suspension Combustion Characteristics of B/AP/PVDF Composite Energetic Microspheres

  JIANG Yue, LIANG Dao-lun, WANG Jun, WANG Shan, WANG Jian, XU Wang-zi, LIN Ri-chen, SHEN De-kui

  Online:May 26, 2025  DOI: 10.11943/CJEM2025065

  Abstract(25) HTML(168) PDF(1.66 M)( 238)

  Abstract:Boron （B）-based composite energetic materials， renowned for their high energy density， are employed in explosives and propellant formulations. In this study， B/ammonium perchlorate （AP）/polyvinylidene fluoride （PVDF） composite energetic microspheres were synthesized using an emulsion-solvent evaporation method， with different PVDF mass fractions （5%， 10%， 15%， and 20%）. The surface morphology of the prepared microspheres was characterized via scanning electron microscopy （SEM）. To evaluate their combustion behavior， a suspension combustion test was performed using an ultrasonic levitation laser ignition system. Through real-time diagnostics of micro-explosive combustion phenomena， the optimal PVDF content for the enhanced combustion performance was determined. The results revealed that the prepared microspheres possessed a near-spherical morphology and exhibited a three-stage combustion process （developing combustion stage， stable combustion stage and decreasing combustion stage）， which was also accompanied by micro-explosions. Among the formulations， the microspheres with 10% PVDF demonstrated the most favorable combustion characteristics， exhibiting the largest flame area and brightness， the highest BO? emission intensity （11291.8 counts）， the greatest BO? peak area integration （12856.8）， and the highest surface combustion temperature （1243.8 ℃）. These results indicate that the B/AP/PVDF microspheres exhibit optimal combustion characteristics and energy release performance at a PVDF content of 10%.

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• Review on Synthesis of High-energy Heat-resistant Compounds

  FU Hui, SHAN Yu-jia, TIAN Tian, WANG Jin-xin, WANG Tao, ZHANG Wen-quan

  Online:April 29, 2025  DOI: 10.11943/CJEM2025006

  Abstract(130) HTML(136) PDF(1.80 M)( 606)

  Abstract:According to the connection mode of molecules and whether the molecule is neutral， the high-energy heat-resistant compounds reported in recent years are divided into three categories： fused ring， linked heterocyclic and ionic. The structural characteristics， synthesis methods， physicochemical properties and detonation performances of three kinds of high-energy heat-resistant compounds are reviewed. and the application prospects are evaluated. The development direction of the synthesis of high-energy heat-resistant compound is prospected： developing universal construction technology of skeleton， promoting the integration of computational simulation and molecular design， and innovating green and efficient synthesis process. It provides a reference for the design and synthesis of new high-energy heat-resistant compounds.

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• Analysis of Interior Ballistic Performance and Launch Overload of Image Terminal Guided Projectiles

  CAI Can-wei, NING Quan-li, DENG Hai-fei, ZHANG Zhi-wen, LIU Li-wen

  Online:April 29, 2025  DOI: 10.11943/CJEM2025023

  Abstract(60) HTML(76) PDF(1.95 M)( 530)

  Abstract:To accurately analyze the interior ballistic performance and launch overload of image terminal guided projectiles， the connotative essence of the firing with different charge numbers was investigated based on the characteristics and working principles of the adaptive launch platform and launch charge. The interior ballistic two-phase flow model for image terminal guided projectile was established， and its rationality was verified through simulations and measured data under two different working conditions. Building on this， the evolution laws of pressure fluctuation and projectile motion in the bore of a certain type of image terminal guided projectile with different charge numbers were analyzed using the verified interior ballistic two-phase flow model. Furthermore， the launch overload characteristics of this type of image terminal guided projectile with different charge numbers were studied through the established engineering calculation model of launch overload. The results show that the relative errors of the maximum pressure at the bottom of the bore and the initial velocity of the projectile between two verification conditions are less than 2%， and the variation laws of the pressure at the bottom of the bore and the pressure wave in the bore with time are highly consistent between simulation and measurement. The internal ballistic performance and launch overload variation laws of the image terminal guided projectile with different charges obtained from the verified model are consistent with the general laws of the actual launching process. The relevant research results can offer reference for the overload proof design and optimization， and failure mechanism analysis of image terminal-guided projectiles， and for the development and application of other related equipments.

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• Simulation Study on the Impact of Pressing Process Parameters on Irregular-Shaped Charges

  LUO Chun-wang, GOU Rui-jun, YU Xiao-dong, ZHANG Shu-hai, ZHANG Peng, PEI Shui-wang

  Online:April 07, 2025  DOI: 10.11943/CJEM2024279

  Abstract(138) HTML(204) PDF(2.52 M)( 714)

  Abstract:In order to investigate the influencing factors of the pressing effect and safety of the irregular-shaped charges， numerical simulation of the pressing process of the irregular-shaped JH-2 charge， with a diameter of D=88 mm， a molding height of H=132 mm， and a wedge angle of α=60°， was carried out by using the dynamics of continuous media method in the Marc finite element software， and the effects of process parameters such as pressing pressure， pressing rate， initial relative density， friction coefficient， and holding time on the forming of the charges， including the molding density and internal stress， were studied systematically. The results show that the density and stress distributions inside the irregular-shaped charge are nonuniform， and there are obvious regions of density loose and stress concentration. The pressing pressure， initial relative density， holding time and friction coefficient affect the molding density and stress distribution of charges simultaneously， while the pressing pressure， initial relative density and pressing rate are the main factors affecting the stress concentration of the irregular-shaped charge. In view of this irregular-shaped structure， when the pressing pressure is 300-350 MPa， pressing rate is 1.5 mm·s^-1， initial relative density is 0.65， friction coefficient is 0.15， and holding time is 120 s， the density distribution of the irregular-shaped charge is relatively uniform， and the stress gradient difference is small， which can improve the molding quality， reduce the stress concentration and avoid cracks， and ensure the charging safety.

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• Synthesis and Properties of a New Pyrazolo-triazine-based Energetic K-MOF

  CHEN Zheng-guo, ZHANG Li, ZOU Jia, LI Hao-ran, ZHANG Xiao-tian, XIE Hu-gen, SHI Hai-chuan, ZHOU Qian-zai, HUANG Ming, YANG Hai-jun

  Online:April 07, 2025  DOI: 10.11943/CJEM2025024

  Abstract(106) HTML(156) PDF(1.38 M)( 682)

  Abstract:Energetic potassium 3，8-dinitro（pyrazolo［5，1-c］［1，2，4］triazin-4-yl）nitramide （4） with a 3-dimensional metal-organic framework （3D EMOF） was synthesized via diazotization， cycloaddition and nitration by using 5-aminopyrazole （1） as raw material. Compound 4 was characterized and analyzed by nuclear magnetic resonance （NMR）， Fourier infrared spectroscopy （FT-IR）， mass spectrometry （MS）， single crystal X-ray diffraction （SC-XRD）， and differential scanning calorimetry （DSC）. The friction sensitivity and impact sensitivity of compound 4 were tested according to BAM standard. The detonation performance of compound 4 was predicted by EXPLO 5 software based on isodesmic reaction. Results show that the crystal of compound 4 belongs to monoclinic system， space groups Pn and P2₁/c， exhibits a 3-dimensional metal-organic framework （MOF） structure with a density of 2.021 g·cm^-3 at 150 K. Compound 4 has a thermal decomposition temperature of 203.4 ℃， a theoretical detonation velocity of 8717 m·s^-1， a theoretical detonation pressure of 33.5 GPa， a friction sensitivity of 168 N， and an impact sensitivity <3 J.

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• Influence of PVDF Content on the Combustion Performances of Aluminum-Based Solid Propellants

  CHEN Wen-cong, DENG Hao-yuan, SHI Qing-wen, ZHANG Zi-yi, SUN Yi, LUO Guo-qiang, SHEN Qiang

  Online:March 25, 2025  DOI: 10.11943/CJEM2025008

  Abstract(93) HTML(280) PDF(7.32 M)( 725)

  Abstract:To elucidate the effect of polyvinylidene fluoride （PVDF） content on the combustion performances of aluminum-based solid propellants， Al@PVDF composite powders with coating contents ranging from 2% to 14% were prepared via the solvent and non-solvent method. The thermal reactivity of Al@PVDF composite powders and the energy release and combustion performances of the corresponding solid propellants were analyzed using thermogravimetric-differential scanning calorimetry， constant volume combustion tests， and simultaneous ignition experiments. Results indicate that the PVDF coating significantly enhances the thermal reactivity of aluminum. At the 6% PVDF coating content， the aluminum powder achieves the maximum thermal weight gain and exothermic enthalpy value of 78.96% and 16.14 kJ·g^-1， respectively. As the PVDF content increases， the energy release of solid propellants exhibits a trend of initial increase， following by a decrease， subsequent re-increase， and final decline， and reaching the maximum heat release of 6026 J·g^-1 and pressurization of 4.45 MPa at 10% coating content. The ignition delay time of aluminum-oxygen reaction decreases from 53 ms to 12 ms. The pressure exponent of burning rate underwent a three-stage evolution， declining from 0.43 to 0.36， and further to 0.26. Analysis of condensed combustion products （CCPs） reveals a stage-dependent mechanism of PVDF content on combustion performances： the low coating content （2%-4%） inhibits molten aluminum agglomeration via pyrolysis products； the medium content （6%-8%） accelerates particle fragmentation and ignition but induces secondary agglomeration； the high content （10%-14%） generates excessive pyrolysis products that promote secondary fragmentation of agglomerates in gas-phase region.

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• In-Situ Raman Spectroscopic Studies and Density Functional Theory Calculations of the TDI Curing Reaction

  HONG Tian-jiao, KANG Yan, TIAN Peng-fei, XUAN Fu-zhen

  Online:March 25, 2025  DOI: 10.11943/CJEM2025009

  Abstract(84) HTML(132) PDF(1.41 M)( 650)

  Abstract:To explore the application of in-situ spectroscopy for monitoring the curing reaction of energetic materials by using toluene diisocyanate （TDI） as curing agent， both in-situ Raman and infrared （IR） spectroscopy were employed to study the spectral changes before and after the curing reaction of 3，3-bis（azidomethyl）oxetane-tetrahydrofuran co-polyether （PBT）-TDI system. The Raman bands suitable for quantitative monitoring of the curing process were analyzed， and the results were evaluated. The vibrational modes of the Raman bands of reactants and products were identified using the density functional theory （DFT） method. The correlation between the curing reaction results obtained from IR and Raman spectroscopy was also discussed. Results show that the peak of 1534 cm^-1 in Raman spectroscopy of the PBT-TDI system exhibits a low signal-to-noise ratio， making it unsuitable for quantitative analysis. The reaction degree calculated from the peak of 1743 cm^-1 in Raman spectroscopy is significantly higher than that derived from the peak of 2269 cm^-1 in IR spectroscopy. The peak of 1505 cm^-1 in Raman spectroscopy is associated with the stretching vibration of the isocyanate （NCO） group. The difference in the degree of reaction between Raman and IR is due to the number of individual NCO groups in the TDI molecules that participate in the reaction. The two methods play complementary roles in monitoring the curing process.

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• Synthesis and Characterization of 4，4，8，8-Tetranitro-2，6-dioxaadamantane

  LI Huan, ZHOU Qi, HOU Tian-jiao, WANG Gui-xiang, LUO Jun

  Online:March 13, 2025  DOI: 10.11943/CJEM2025012

  Abstract(146) HTML(216) PDF(1.38 M)( 681)

  Abstract:A novel cage-like energetic compound， 4，4，8，8-tetranitro-2，6-dioxaadamantane， was synthesized via four steps involving oxidative cyclization， oxidation， oximation and gem-dinitration by using 9-oxabicyclo［3.3.1］nona-2，6-diene as raw material. Its structure was characterized by nuclear magnetic resonance（NMR）， Fourier transform infrared spectroscopy （FT‐IR） and elemental analysis （EA）， and single crystal X-ray diffraction （SC-XRD）was adopted to further confirm its crystal structure. The thermal stability was investigated by differential scanning calorimetry‐thermogravimetry（DSC‐TG）analysis， and detonation parameters were predicted by EXPLO5. Results show that 4，4，8，8-tetranitro-2，6-dioxaadamantane has a crystal density of 1.75 g·cm^-3 and belongs to monoclinic system， space groups P2₁/c. Its thermal decomposition temperature is 190.6 ℃， theoretical detonation velocity is 7705 m·s^-1， and detonation pressure is 25.75 GPa.

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• Preparation and properties of surface-modified boron and its composite powder

  WU Jun-ying, WANG Jian-yu, LIU Xin-hang, HU Liang, SHANG Yi-ping, LIU Dan-yang, Chen Lang

  Online:March 13, 2025  DOI: 10.11943/CJEM2024290

  Abstract(174) HTML(244) PDF(1.77 M)( 683)

  Abstract:Boron powder is often used as a combustible agent in energetic materials due to its high calorific value， volume calorific value and clean combustion products. However， the surface oxide layer of boron powder makes it difficult to ignite and brings low combustion efficiency. In order to improve the ignition and combustion performances， boron powder was wetly milled in hot acetonitrile to remove the surface oxide layer for obtaining pre-treated boron powder with high activity， according to the good solubility of boron oxide in acetonitrile solvent. Acetonitrile and n-hexane were used as a dual control agent， and then the pretreated boron powder and highly active aluminum were performed a secondary ball milling to finally prepare the boron-aluminum composite powder with surface-activated boron. The morphological characteristics， thermogravimetric， ignition and combustion characteristics of boron and composite powder were studied. The results showed that the content of surface boron oxide of boron powder was reduced after pretreatment with acetonitrile， pretreatment boron powder was easier to react with oxygen when heated in air， and the percentage of mass increase was 25.6% more than that of untreated boron powder. After pretreatment with hot acetonitrile， the surface boron oxide content decreased， the active boron content increased， and the ignition and combustion performances were significantly improved. The mass of composite powder with boron-aluminum mass ratio of 60/40 increased by 93% when heated in air， the ignition temperature was 738.1 ℃ at low heating rate， and the particle combustion time was 11.2 ms.

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Vol, 33, No.5, 2025     Innovation of high-nitrogen energetic compounds

>Editorial

• Innovation of high-nitrogen energetic compounds

  LU Ming

  2025,33(5):416-416, DOI:

  Abstract(68) HTML(31) PDF(1.84 M)( 322)

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>Energetic Express

• Energetic Express--2025No5

  XU Yuan-gang, XU Ze

  2025,33(5):417-418, DOI:

  Abstract(62) HTML(17) PDF(950.17 K)( 299)

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>Perspective

• Development of Hydrogen-Enriched Nitrogen-Rich Energetic Materials with High Enthalpies of Formation‌

  LU Ming, YANG Feng, WANG Xian-feng

  2025,33(5):419-422, DOI: 10.11943/CJEM2024272

  Abstract(60) HTML(17) PDF(532.79 K)( 277)

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>Preparation and Property

• Synthesis and Performance of 5-Nitro-3-（trinitromethyl）-1H-1，2，4-triazole Nitrogen-rich Energetic Ionic Salts

  WANG Xian-feng, YANG Feng, XU Yuan-gang, LU Ming

  2025,33(5):423-432, DOI: 10.11943/CJEM2024224

  Abstract(75) HTML(28) PDF(2.27 M)( 296)

  Abstract:To further balance the energy and safety of 5-nitro-3-（trinitromethyl）-1H-1，2，4-triazole， four nitrogen-rich energetic ionic salts were synthesized using 2-（5-amino-1H-1，2，4-triazole-3-yl） acetic acid as a starting material through a silver salt substitution reaction. The structures of all new compounds were characterized using nuclear magnetic resonance， Fourier transform infrared spectroscopy， differential scanning calorimetry， thermogravimetric analysis， and single crystal X-ray diffraction. The results indicate that the ammonium salt， hydrazine salt， and guanidine salt of 5-nitro-3-（trinitromethyl）-1H-1，2，4-triazole exhibit higher initial decomposition temperature than that of the precursor. Moreover， the hydrazine salt， guanidine salt and triaminoguanidine salt belong to the different crystal systems with distinct crystal packing arrangements and densities. However， they share consistent characteristics in terms of intermolecular weak interactions， with the H…O interaction being the predominant contributor. With the decreasing of the ratios of N…O and O…O interactions， the sensitivity of the nitrogen-rich energetic ionic salts to mechanical stimuli decreases. Finally， the analysis of the distribution of molecular electrostatic potential supplements the explanation for the change in impact sensitivity of 5-nitro-3-（trinitromethyl）-1H-1，2，4-triazole after salt formation. Among the four ionic compounds， the hydrazine salt exhibits outstanding detonation performance （D=8634 m·s^-1， p=30.2 GPa， I_sp=263.5 s） with relative high sensitivity. In contrast， the triaminoguanidine salt demonstrates excellent overall performance. It has a detonation velocity comparable to that of the hydrazine salt （D=8627 m·s^-1）， a heat of formation nearly 1.4 times greater than that of the precursor （ΔH_f=0.644 kJ·g^-¹）， and a low mechanical sensitivity （IS=10.3 J， FS=150 N）.

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• Synthesis， Crystal Structure and Properties of 5，7-Diamino-8-nitrotetrazolo［1，5-c］pyrimidine

  ZHANG Ai-ya, HU Jun-biao, HUANG Wei, LIU Yu-ji, TANG Yong-xing

  2025,33(5):433-439, DOI: 10.11943/CJEM2025034

  Abstract(39) HTML(8) PDF(960.48 K)( 289)

  Abstract:5，7-Diamino-8-nitrotetrazolo［1，5-c］pyrimidine （3） was synthesized by a two-step reaction of nitration and cycloaddition using 2，4-diamino-6-chloropyrimidine （1） as raw material. The structure of 3 was characterized by nuclear magnetic resonance spectrometer （NMR）， Fourier transform infrared spectrometer （FT-IR）， elemental analyzer （EA） and single crystal X-ray diffractometer （SC-XRD）. The thermal behavior of 3 was analyzed by differential scanning calorimeter （DSC） and thermogravimetric （TG）. The detonation properties were calculated by Gaussian and Explo5. The sensitivities were measured using BAM impact and friction sensitivity testers. The results show that the crystal of compound 3·DMSO belongs to monoclinic system， space group P2₁/c， and the cell parameters are a=4.7331（3） Å， b=22.8991（13） Å， c=10.6580（6） Å， α=90°， β=99.758（2）°， γ=90°， V=1138.44（12） ų， Z=4. The crystal density is 1.600 g·cm^-3 （296 K）. The theoretical detonation velocity and pressure of 3 are 8570 m·s^-1 and 28.2 GPa， respectively. The impact and friction sensitivities of 3 are 22 J and 305 N， respectively.

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• Electrochemical Synthesis and Properties of Tetrazole-1，3，4-oxadiazole azo Energetic Compounds

  QIN Ya-qi, ZHANG Guang-yuan, LU Ming, WANG Peng-cheng

  2025,33(5):440-447, DOI: 10.11943/CJEM2025029

  Abstract(26) HTML(9) PDF(2.12 M)( 278)

  Abstract:To promote the green development of energetic materials and improve their thermal stability and energy performance， the electrochemical synthesis of tetrazole-1，3，4-oxadiazole azo energetic compounds （H₂AzAOT） and its metal salts （Mn-AzAOT， Zn-AzAOT， Pb-AzAOT） were studied by inserting the azoxadiazole ring block into the molecule. The structures of H₂AzAOT and its metal salts were characterized by single crystal X-ray diffraction， infrared spectroscopy and nuclear magnetic resonance. The thermal stability， impact sensitivity and friction sensitivity were studied by differential scanning calorimetry and standard BAM method. The detonation performances were calculated by EXPLO5 program. The results indicate that H₂AzAOT and its metal salts have excellent physicochemical properties. Among them， the theoretical detonation velocity （D） and detonation pressure （p） of H₂AzAOT are 8511 m·s^-1 and 28.9 GPa， respectively. The D and p of Pb-AzAOT are 8934 m·s^-1 and 29.7 GPa， respectively. The detonation performances of both compounds are significantly better than that of the traditional heat-resistant and insensitive energetic material hexanitrostibene （HNS） （D=7612 m·s^-1， p=24.7 GPa）.

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• Synthesis and Properties of 6-Amino-4-（trinitromethyl）-2-carbonyl-1H-1，3，5-triazine

  ZHANG Tong-wei, XU Yuan-gang, LU Ming

  2025,33(5):448-454, DOI: 10.11943/CJEM2024239

  Abstract(32) HTML(9) PDF(1.28 M)( 290)

  Abstract:A novel high-energy compound， 6-Amino-4-（trinitromethyl）-2-carbonyl-1H-1，3，5-triazine， was synthesized in one step. The crystal structure of this compound was characterized by X-ray single crystal diffraction. Its structure and properties were characterized by ¹H and ¹³C NMR， FT-IR and DSC. The detonation performance was calculated by EXPLO5. The sensitivity testing was performed according to the BAM standard method.The compound crystallizes in orthorhombic space group C 2/c， a=10.183（4） Å， b=9.388（3） Å， c=21.324（8） Å， V=2005.9（13） ų， α=90°， β=100.246（10）°， γ=90°， Z=8. The calculated detonation velocity and pressure for compound 1 are 8167 m·s^-1 and 27.6 GPa， respectively， with measured impact sensitivity of 6 J and friction sensitivity of 210 N.

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• Synthesis and Properties of N²，N⁶-Dimethyl-N²，N⁴，N⁶，3，5-Pentanitro-2，4，6-Pyridinetriamine

  ZHANG Rong-zheng, LU Ming, XU Yuan-gang

  2025,33(5):455-461, DOI: 10.11943/CJEM2024211

  Abstract(17) HTML(4) PDF(1.10 M)( 277)

  Abstract:A pyridine energetic molecule， N²，N⁶-dimethyl-N²，N⁴，N⁶，3，5-pentanitro-2，4，6-pyridinetriamine （NNDP）， has been synthesized in two steps from 4-amino-2，6-dichloropyridine. The process was found to be effective and simple. The structure of this compound is characterized by ¹H and ¹³C NMR， FT-IR and DSC. The crystal structure of this compound is characterized by X-ray single crystal diffraction. Results shows that compound NNDP belongs to the monoclinic space group P 2₁/c， a=16.3215（17） Å， b=7.9819（8） Å， c=13.1954（13） Å， V=1712.3（3） ų， α=90（6）^o， β=95.093（3）^o， γ=90（7）^o， Z=4. The presence of multiple nitro and nitramine groups contributes to a low decomposition temperature. Its detonation performance was predicted using EXPLO5， and sensitivity testing was conducted using the BAM standard method.It was found that the detonation performance and impact sensitivity of NNDP（D=8762 m·s^-1， p=34.5 GPa， IS=7.7 J） are comparable to those of RDX.

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• Theoretical Study of the Electronic Structure， Bonding properties and Aromaticity of Hexazine Anion ［N₆］^4-

  JIANG Shuai-jie, ZHANG Guang-yuan, XU Yuan-gang, WANG Peng-cheng, LU Ming

  2025,33(5):462-468, DOI: 10.11943/CJEM2024205

  Abstract(39) HTML(31) PDF(1.73 M)( 287)

  Abstract:To understand the properties of the novel polynitrogen compound hexazine anion ［N₆］^4-， computational chemical methods were used to study the electronic structure， bonding properties and aromaticity of N₆， ［N₆］^2- and ［N₆］^4-. The M06-2X method combined with the def2-TZVP basis set was used to optimized the structures and calculated the electronic structure features， such as bond length， bond angle， dihedral angle， molecular size and so on. Subsequently， multiple bond orders were calculated， using the atoms-in-molecules （AIM） theory to calculate multiple bond properties， and drawing the electron deformation density map to directly show the bond behavior. Finally， various aromatic indices were calculated to show the aromatic characteristics of three hexazine rings. The calculation results show that by comparing with the electronic structure optimized by CCSD， the M06-2X method in the common DFT method is suitable for studying the current system. Mayer bond order shows that the N—N bond has a certain degree of σ bond characteristics. The aromaticity study shows that the［N₆］^4- is aromatic， with the aromatic harmonic oscillator model （HOMA） value at 0.96 and the nuclear independent chemical shift （NICS_ZZ（1）） at -18.97. The IR， Raman and UV-Visible spectra of ［N₆］^4- were simulated to provide reference for experimental detection.

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• Synthesis and Properties of Insensitive Energetic Compound Based on Methyl-Bridged Triazole-Oxadiazole

  LIU Zun-qi, TAN Ming, YI Wen-bin, YU Qiong

  2025,33(5):469-476, DOI: 10.11943/CJEM2025036

  Abstract(35) HTML(4) PDF(1.22 M)( 292)

  Abstract:By using 5-amino-3-nitro-1，2，4-triazole （ANTA） as raw material， a new methyl-bridged nitrogen-oxygen heterocyclic energetic compound 3-（（5-amino-3-nitro-1H-1，2，4-triazol-1-yl）methyl）-1，2，4-oxadiazol-5-amine （3） was synthesized through a three-step reaction. The reaction conditions， including solvent， reaction temperature， and reaction time， were thoroughly investigated. Compounds 1-3 were characterized by nuclear magnetic resonance （NMR）， fourier-transform infrared spectroscopy （FT-IR） and elemental analysis （EA）. Single crystal X-ray diffraction analysis was also performed on compound 3. The properties of compound 3 were studied by vacuum densitometer， thermogravimetric differential scanning meter and impact/friction sensitivity meter. The theoretical detonation performances of compound 3 were calculated by Gaussian software. Results show that the total yield of compound 3 is 35.4% based on ANTA. The crystal packing of compound 3 belongs to the monoclinic system， space group P2₁/c， and each cell contains four molecules （Z=4） with a large number of intramolecular and intermolecular hydrogen bonds. The density of compound 3 is 1.68 g·cm^-3， the decomposition temperature is 232.2 ℃， the friction sensitivity is above 360 N， and the impact sensitivity is above 40 J. The theoretical detonation velocity and pressure of compound 3 are 7196 m·s^-1 and 22 GPa， respectively， which are better than that of the traditional explosive TNT（D， 6881 m·s^-1； P， 21.3 GPa）.

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• Thermal Behavior and Decomposition Mechanism of 2，2-Azobi［4，5-bis （tetrazole-5-yl）］-1，2，3-triazole

  LIU Shu-liang, CAI Tao, ZHANG Li-nan, QI Yuan, MA Hui-chao, LIN Qiu-han

  2025,33(5):477-484, DOI: 10.11943/CJEM2024229

  Abstract(22) HTML(6) PDF(1.84 M)( 268)

  Abstract:To study the thermal decomposition behavior of 2，2-azobi［4， 5-bis（tetrazole-5-yl）］-1，2，3-triazole （NL24）， the structure， morphology and thermal decomposition characteristics of NL24 were studied by means of scanning electron microscopy， thermogravimetric analyzer， differential scanning calorimeter and thermogravimetric infrared mass spectrometry. The kinetic parameters such as apparent activation energy and pre-exponential factor were calculated by Kissinger， Ozawa and Šatava-Šesták method， and the thermal decomposition mechanism of NL24 was speculated. Results show that NL24 has two main weight loss stages at the heating rate of 10 ℃·min^-1. The first weight loss stage occurs at about 180 ℃， which belongs to the volatile endothermal process of dimethyl sulfoxide. The violent thermal decomposition of NL24 occurs at the second weight loss stage between 270 ℃ and 300 ℃， which has not only rapid gas generation rate， but also belongs to autocatalytic reaction. The main gaseous products are N₂， HCN， HN₃， etc. The apparent activation energy and pre-exponential factor of the decomposition process are 174.69 kJ·mol^-1 and 10^16.60 s^-1， respectively. The reaction model of thermal decomposition stage of NL24 is random nucleation and subsequent growth.

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• New Synthesis Process of DNTF

  SANG Liang, YE Zi-hong, LU Ming, XU Yuan-gang

  2025,33(5):485-496, DOI: 10.11943/CJEM2025018

  Abstract(42) HTML(6) PDF(1.62 M)( 311)

  Abstract:To improve the safety and reduce the toxicity of the synthesis process for 3，4-bis（4-nitro-1，2，5-oxadiazol-3-yl）-1，2，5-oxadiazole-2-oxide （DNTF）， a four-step route was developed starting from 1，3-acetonedicarboxylic acid， involving oximation， cyclization， oxidation， and nitration. The synthesis employed two critical intermediates： 3-amino-4-（carboxymethyl）furazan （formed after cyclization） and 3-nitro-4-（carboxymethyl）furazan （generated during nitration）. The process achieved an overall yield of 22% with the final product purity exceeding 98%. The structures of key intermediates and products were characterized by single-crystal X-ray diffraction， nuclear magnetic resonance， and infrared spectroscopy. The optimal synthesis process was determined through single-factor experiments， with an oxidation reaction yield of 97% and a nitration reaction yield of 56.5%. The process safety risks of oxidation and nitration reactions were studied by DSC， ARC， and RC1. The results showed that the oxidation reaction process had a high hazard level， while the nitration reaction process was classified as level 2. This synthesis route has promising potential for industrial-scale application.

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• Preparation and Properties of NaN₅/GO Composite Energetic Materials

  YIN Lei, QIN Kai-yi, LU Ming, LIN Qiu-han

  2025,33(5):497-504, DOI: 10.11943/CJEM2025031

  Abstract(34) HTML(9) PDF(4.82 M)( 289)

  Abstract:Sodium pentazolate （NaN₅） is a nitrogen-rich compound with high energy density and rapid energy release rate. However， its combustion suffers from slow burning rate， high sensitivity， and poor self-sustaining combustion. In this study， by using a coordination complex strategy based on NaN₅ with graphene oxide （GO） and polydopamine （PDA）， a series of NaN₅-based composite energetic materials were synthesized via solvent evaporation and co-precipitation. The morphology and structure of the composites were characterized by scanning electron microscopy （SEM）， Fourier-transform infrared spectroscopy （FT-IR）， and X-ray photoelectron spectroscopy （XPS）. The thermal decomposition behavior and mechanism were investigated using synchronous thermal analysis （TG-DSC） and reaction kinetics simulations. The combustion and detonation performances were evaluated via hot-wire ignition tests. Results demonstrate that after GO/PDA modification， the structure of NaN₅-3%GO-1%PDA is optimized from cubic crystal to porous folded layer with strong interfacial bonding. Compared with pristine NaN₅， the stepwise decomposition temperature difference of NaN₅-3%GO-1%PDA is reduced by 61.1 ℃， the activation energy decreases by 30.7 kJ·mol^-1， and the detonation growth time is reduced from 33.33 μs to 16.67 μs ， proving that NaN₅-3%GO-1%PDA has a faster energy release rate.

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>Reviews

• Review on N-NO₂ Type Nitrogen-Rich Energetic Compounds Based on Nitration of Heterocyclic NH Groups

  XUE Meng-xin, HU Lu

  2025,33(5):505-522, DOI: 10.11943/CJEM2025026

  Abstract(45) HTML(6) PDF(2.92 M)( 295)

  Abstract:As a typical energetic substituent， N-NO₂ group exhibits high work capacity and is fundamental to the energy release of typical explosives such as RDX， HMX， and CL-20. Nitrogen-rich heterocyclic energetic compounds have garnered extensive research interest due to their high enthalpy of formation， high density， and environmental compatibility. However， the introduction of N-NO₂ is significant challenging due to the varying electrophilic reactivity of the NH sites in nitrogen-rich frameworks and the metastable structures of the energetic molecules. Therefore， summarizing the synthesis reactions and properties of various nitrogen-rich frameworks containing N-NO₂ is of great importance for the development of novel energetic materials with practical applications. This review categorizes nitrogen-rich energetic frameworks and summarizes the synthesis and properties of N-NO₂ in imidazole， pyrazole， triazole， and six-membered nitrogen-rich energetic heterocyclic compounds. The future development potential and research trend of nitrogen-rich energetic compounds with N-NO₂ nitration of heterocyclic NH groups are also prospected， so as to provide a valuable reference and guidance for the skeleton design， multi-functional group synergistic effect and synthesis of new N-NO₂ based energetic materials.

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• Research Progress on the Synthesis of Tetrazole-based Nitrogen-rich Energetic Compounds

  LI Dong-xue, CUI Yang-rui, RUAN Ke-xin, LI Lin-jie, ZHANG Xue-fei, ZHOU Yu-ting, LU Ming, XU Yuan-gang

  2025,33(5):523-553, DOI: 10.11943/CJEM2025071

  Abstract(56) HTML(8) PDF(2.10 M)( 315)

  Abstract:Nitrogen-rich energetic compounds have attracted a great attention due to the high nitrogen content， high energy density， good thermal stability， low sensitivity， and environmental friendliness. Among the stable azoles， tetrazole has the highest nitrogen content and energy level. Introducing diverse energetic rings or substituent groups into the tetrazole backbone offers a promising strategy for designing nitrogen-rich energetic materials with outstanding energetic performance and appropriate sensitivity. This review systematically summarizes the synthetic methods of nearly 200 tetrazole-based nitrogen-rich energetic compounds， categorizes these compounds based on the number of rings and connection modes， and highlights the physicochemical and detonation properties of representative energetic compounds. Finally， the future developments for these materials are prospected： creating tetrazole-based energetic compounds with new structures， promoting the engineering process of materials with promising applications， and conducting research on the application of compound 52（TKX-50）.

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