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Assessment of electrostatic discharge sensitivity of nitrogen-rich heterocyclic energetic compounds and their salts as high energy-density dangerous compounds:A study of structural variables
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作者 Mohammad Hossein Keshavarz Sedigheh Heydari Bani +1 位作者 Reza Bakhtiari Seyyed Hesamodin Hosseini 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第9期15-22,共8页
Nitrogen-rich heterocyclic energetic compounds(NRHECs)and their salts have witnessed widespread synthesis in recent years.The substantial energy-density content within these compounds can lead to potentially dangerous... Nitrogen-rich heterocyclic energetic compounds(NRHECs)and their salts have witnessed widespread synthesis in recent years.The substantial energy-density content within these compounds can lead to potentially dangerous explosive reactions when subjected to external stimuli such as electrical discharge.Therefore,developing a reliable model for predicting their electrostatic discharge sensitivity(ESD)becomes imperative.This study proposes a novel and straightforward model based on the presence of specific groups(-NH_(2) or-NH-,-N=N^(+)-O^(-)and-NNO_(2),-ONO_(2) or-NO_(2))under certain conditions to assess the ESD of NRHECs and their salts,employing interpretable structural parameters.Utilizing a comprehensive dataset comprising 54 ESD measurements of NRHECs and their salts,divided into 49/5 training/test sets,the model achieves promising results.The Root Mean Square Error(RMSE),Mean Absolute Error(MAE),and Maximum Error for the training set are reported as 0.16 J,0.12 J,and 0.5 J,respectively.Notably,the ratios RMSE(training)/RMSE(test),MAE(training)/MAE(test),and Max Error(training)/Max Error(test)are all greater than 1.0,indicating the robust predictive capabilities of the model.The presented model demonstrates its efficacy in providing a reliable assessment of ESD for the targeted NRHECs and their salts,without the need for intricate computer codes or expert involvement. 展开更多
关键词 Electrostatic discharge sensitivity Heterocyclic energetic compounds containing azole compound Interpretable structural parameter Safety
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Alkylene-functionality in bridged and fused nitrogen-rich poly-cyclic energetic materials:Synthesis,structural diversity and energetic properties
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作者 Man Xu Nanxi Xiang +2 位作者 Ping Yin Qi Lai Siping Pang 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第5期18-46,共29页
From the standpoint of chemical structures,the organic backbones of energetic materials can be classified into aromatic rings,nonaromatic rings,and open chains.Although the category of aromatic energetic compounds exh... From the standpoint of chemical structures,the organic backbones of energetic materials can be classified into aromatic rings,nonaromatic rings,and open chains.Although the category of aromatic energetic compounds exhibits several advantages in the regulation of energetic properties,the nonaromatic heterocycles,assembling nitramino explosophores with simple alkyl bridges,still have prevailed in benchmark materials.The methylene bridge plays a pivotal role in the constructions of the classic nonaromatic heterocycle-based energetic compounds,e.g.,hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX)and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX),whereas ethylene bridge is the core moiety of state-of-the-art explosive 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20).In this context,it is of great interest to employ simple and practical bridges to assemble aromatic and nonaromatic nitrogen-rich heterocycles,thereby expanding the structural diversity of energetic materials,e.g.,bridged and fused nitrogen-rich poly-heterocycles.Furthermore,alkyl-bridged poly-heterocycles highlight the potential for the open chain type of energetic materials.In this review,the development of alkyl bridges in linking nitrogen-rich heterocycles is presented,and the perspective of the newly constructed energetic backbones is summarized for the future design of advanced energetic materials. 展开更多
关键词 energetic materials Alkyl bridge strategy nitrogen-rich azoles Fused heterocycles AZOLES
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Two Novel Nitrogen-rich Energetic Coordination Compounds M_2(DAT)_5(H_2O)_3(TNR)_2(M = Zn and Co):Synthesis,Characterization,Thermal Properties and Sensitivity 被引量:5
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作者 梁彦会 张建国 +3 位作者 崔燕 张同来 周遵宁 杨利 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第3期327-338,共12页
Two novel energetic coordination compounds Zn2(DAT)5(H2O)3(TNR)2 and Co2(DAT)5(H2O)3(TNR)2 were synthesized and their structures were characterized by elemental analysis and FT-IR spectroscopy.The crystal ... Two novel energetic coordination compounds Zn2(DAT)5(H2O)3(TNR)2 and Co2(DAT)5(H2O)3(TNR)2 were synthesized and their structures were characterized by elemental analysis and FT-IR spectroscopy.The crystal structures were determined by single-crystal X-ray diffraction.The results reveal that the compounds have similar molecular structures and the crystals belong to the triclinic system,space group P with a = 11.491(3),b = 13.564(3),c = 15.496(3) ,V = 2180.4(8) 3,C17H28 Zn2N36O19,Mr = 1203.02 g·mol-1,Dc = 1.832 g·cm-3,μ(MoKα) = 1.221 mm-1,F(000) = 1223,Z = 2,R = 0.0596 and wR = 0.1514 for 11289 observed reflections(I 〉 2σ(I)) for Zn2(DAT)5(H2O)3(TNR)2 and a = 11.5291(13),b = 13.4894(15),c = 15.4852(17) ,V = 2164.8(4) 3,C17H28Co2N36O19,Mr = 1190.14 g·mol-1,Dc = 1.826 g·cm-3,μ(MoKα) = 0.888 mm-1,F(000) = 1211,Z = 2,R = 0.0576 and wR = 0.1431 for 11218 observed reflections(I 〉 2σ(I)) for Co2(DAT)5(H2O)3(TNR)2,respectively.The thermal decomposition characteristics of the com-pounds were investigated using differential scanning calorimetry and thermal gravimetry-diffediffer-rential thermal gravimetry.The results of thermal decomposition processes were similar for the two compounds.Both undergo four-step decomposition after the loss of coordinated H2O molecules.The final solid residues for the two DAT complexes were the corresponding metal oxides.The kinetic parameter of the first exothermic process of the compounds was studied by applying the Kissinger and Ozawa-Doyle methods.The thermodynamic parameters of the activation could be calculated.Sensitivity tests revealed that Co2(DAT)5(H2O)3(TNR)2 was more sensitive than Zn2(DAT)5(H2O)3(TNR)2. 展开更多
关键词 1 5-diaminotetrazole energetic coordination compound crystal structure thermal decomposition sensitivity properties
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Adsorption structure of macrocyclic energetic molecule DOATF on Au(111)
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作者 常霄 黄立 +6 位作者 高艺璇 于长江 曹云 吕龙 林晓 杜世萱 高鸿钧 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第9期396-399,共4页
Furazan macrocyclic compound 3,4:7,8:11,12:15,16-tetrafurazan-1,9-dioxazo-5,13-diazocyclohexadecane(DOATF)is an ideal energetic material with high heat of formation.Here,using scanning tunneling microscopy(STM)and non... Furazan macrocyclic compound 3,4:7,8:11,12:15,16-tetrafurazan-1,9-dioxazo-5,13-diazocyclohexadecane(DOATF)is an ideal energetic material with high heat of formation.Here,using scanning tunneling microscopy(STM)and noncontact atomic force microscopy(nc-AFM),we investigated the adsorption structure of DOATF molecules on Au(111)surface,which shows the four furanzan rings in the STM images and a bright protrusion off the center of the molecule in the nc-AFM images.Combined with density functional theory(DFT)calculations,we confirmed that the bright feature in the nc-AFM images is an N-O coordinate bond pointing upwards in one of the two azoxy groups;while the other N-O bond pointing towards the Au(111)surface.Our work contributes for a deeper understanding of the adsorption structure of macrocyclic compounds,which would promote the designing of DOATF-metal frameworks. 展开更多
关键词 STM NC-AFM DFT calculations furazan macrocylic compound energetic material
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Azo-bridged triazoles: Green energetic materials 被引量:5
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作者 Lemi TüRKER 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2016年第1期1-15,共15页
In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts... In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts, have been presented focusing on the most recent investigations. These classes of compounds, known as high nitrogen compounds, are generally high energy density materials. Therefore, if available some of their ballistic properties were included. 展开更多
关键词 Azo-bridged TRIAZOLES energetic materials High nitrogen compounds
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Recent advances in the synthesis and energetic properties of potassium-based potential green primary explosives 被引量:1
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作者 Qamar-un-Nisa Tariq Saira Manzoor +2 位作者 Maher-un-Nisa Tariq Wen-Li Cao Jian-Guo Zhang 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第11期1945-1959,共15页
Primary explosives are utilized as a reliable initiator for secondary explosives in an extensive range of military and civilian operations. Heavy-metal-based primary explosives are moderate performing, more sensitive,... Primary explosives are utilized as a reliable initiator for secondary explosives in an extensive range of military and civilian operations. Heavy-metal-based primary explosives are moderate performing, more sensitive, and environmentally hazardous, posing a direct and indirect threat to health and safety.Therefore, heavy-metal-based primaries have been replaced by environment-friendly metal-based primary explosives, such as potassium complexes. This review presents not only a summary of the current progress of new-generation potassium-based primary explosives and their methods of preparation, energetic properties, and applications, but also a further comparison with traditional primary explosives. In addition, this work discusses the necessity of heavy metal-free primary explosives and the major challenges faced in replacing traditional primary explosives. 展开更多
关键词 Green primary explosives Heterocyclic compounds SYNTHESIS energetic properties
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Chemical design and characterization of cellulosic derivatives containing high-nitrogen functional groups:Towards the next generation of energetic biopolymers
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作者 Ahmed Fouzi Tarchoun Djalal Trache +3 位作者 Thomas M.Klapotke Amir Abdelaziz Mehdi Derradji Slimane Bekhouche 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第4期537-546,共10页
In this research,a promising class of insensitive and high-energy dense biopolymers,which contain nitrogen-rich 1H-tetrazol-1-yl acetate and nitrate ester functional groups,was successfully synthesized through tetrazo... In this research,a promising class of insensitive and high-energy dense biopolymers,which contain nitrogen-rich 1H-tetrazol-1-yl acetate and nitrate ester functional groups,was successfully synthesized through tetrazole derivatization and nitration of cellulose and its micro-sized derivative(TNCN and TCMCN).Their molecular structures,physicochemical properties,thermal behaviors,mechanical sensitivities and detonation performances were studied and compared to those of the corresponding nitrocellulose and nitrated micro-sized cellulose(NCN and CMCN).The developed energetic TNCN and TCMCN exhibited insensitive character with excellent features such as density of 1.710 g/cm3and 1.726 g/cm3,nitrogen content of 20.95%and 22.59%,and detonation velocity of 7552 m/s and 7786 m/s,respectively,and thereby demonstrate their potential applications as new generation of energetic biopolymers to substitute the common NCN.Furthermore,thermal results showed that the designed nitrated and chemical modified cellulosic biopolymers displayed good thermal stability with multistep decomposition mechanism.These results enrich future prospects for the design of promising insensitive and high-energy dense cellulose-rich materials and commence a new chapter in this field. 展开更多
关键词 CELLULOSE Surface functionalization TETRAZOLE Nitrate ester nitrogen-rich polymer energetic properties
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Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH_(2)-substituted oxazoles and NO_(2)/NF_(2)/NHNO_(2)-substituted ethylenes/acetylenes
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作者 Qiong Wu Qin-nan Hu +2 位作者 Ming-quan Li Ze-wu Zhang Wei-hua Zhu 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2021年第5期1731-1739,共9页
In this work,NH_(2)-substituted oxazoles and NO_(2)/NF_(2)/NHNO_(2)-substituted ethylenes/acetylenes were designed and used as dienes and dienophiles,respectively,in order to develop new bridge-ring insensitive high e... In this work,NH_(2)-substituted oxazoles and NO_(2)/NF_(2)/NHNO_(2)-substituted ethylenes/acetylenes were designed and used as dienes and dienophiles,respectively,in order to develop new bridge-ring insensitive high energy compounds through the Diels-Alder reaction between them.The reaction type,reaction feasibility and performance of reaction products were investigated in detail theoretically.The results showed that dienes most possibly react with dienophiles through the HOMO-diene controlled normal Diels-Alder reaction at relatively low energy barrier.Tetranitroethylene could react with the designed dienes much more easily than other dienophiles,and was employed to further design 29 new bridge-ring energetic compounds.Due to high heat of formation,density and oxygen balance,all designed bridge-ring energetic compounds have outstanding detonation performance,16 of them have higher energy than HMX(1,3,5,7-tetranitro-1,3,5,7-tetrazocine)and 2 others even possess comparative energy with the representative of high energy compounds CL-20(2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane).The predicted average h50 value of these bridge-ring energetic compounds is 83 cm,showing their low impact sensitivity.The NH2 groups could obviously impel the proceeding of Diels-Alder reactions,but would slightly decrease the energy and sensitivity performance.In all,the new designed bridge-ring compounds have both high energy and low sensitivity,and may be produced through Diels-Alder reactions at relatively low energy barrier.This paper may be helpful for the theoretical design and experiment synthesis of new advanced insensitive high energy compounds. 展开更多
关键词 Diels-Alder energetic compounds OXAZOLE High energy Insensitive
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Thermal Behavior,Sensitivity,Detonation Velocity and Pressure of a Nitrogen-Rich Compound
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作者 Zhiyue Han Yupeng Zhang +3 位作者 Zhiming Du Zengyi Li Yuezhen Yang Qian Yao 《Journal of Beijing Institute of Technology》 EI CAS 2017年第3期311-317,共7页
The nitrogen content of tetrazolo triazines is 68.9%.In this paper,tetrazolotriazines was synthetized.The TG-DSC test indicated its decomposition process in detail.The non-isothermal kinetic parameters were speculated... The nitrogen content of tetrazolo triazines is 68.9%.In this paper,tetrazolotriazines was synthetized.The TG-DSC test indicated its decomposition process in detail.The non-isothermal kinetic parameters were speculated by Kissinger and Ozawa methods.It revealed the mechanism function of thermal decomposition.The impact and friction sensitivity were tested.The detonation pressure and velocity were calculated.It has a wide range of potential applications as a kind of energetic material. 展开更多
关键词 nitrogen-rich compounds thermal analysis activation energy mechanism function detonation pressure and velocity
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Divalent nitrogen-rich cationic salts with great gas production capacities
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作者 Hao Gu Cheng-chuang Li +3 位作者 Chang-hao Dai Dong-xu Chen Hong-wei Yang Guang-bin Cheng 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2023年第4期54-68,共15页
Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction f... Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction from the readily available reactant.Their energetic salts with high nitrogen content were proved to be rare examples of divalent monocyclic/fused cyclic cationic salts according to the single crystal analyses.The structure of intermediate B was also identified and verified by its trivalent cation crystal 17.5H_2O indirectly.Energetic compounds 2-8 and 10-17 were fully characterized by NMR spectroscopy,infrared spectroscopy,differential scanning calorimetry,elemental analysis.These energetic salts exhibit good thermal stability with decomposition temperatures ranged from 182℃to 245℃.The sensitivity of compounds 2,6,10 and 14 is similar or superior to that of RDX while the others were much more insensitive to mechanical stimulate.Furthermore,detonation velocity of 10(8843 m/s)surpass that of RDX(D=8795 m/s).Considering the high gas production volume(≥808 L/kg)of 2,4,10and 12,constant-volume combustion experiments were conduct to evaluate their gas production capacities specifically.These compounds possess much higher maximum gas-production pressures(P_(max):7.88-10.08 MPa)than the commonly used reagent guanidine nitrate(GN:P_(max)=4.20 MPa),which indicate their strong gas production capacity. 展开更多
关键词 Fused cyclic compound TRIAZOLE Divalent cation Gas production energetic materials
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四种耐热含能化合物电子结构的第一性原理研究
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作者 陈芳 陈瑶 +1 位作者 贾方硕 何磊 《原子与分子物理学报》 CAS 北大核心 2024年第1期177-184,共8页
本文模拟计算了2,2’,4,4’,6,6’-六硝基联苯(HNBP)、2,2’,4,4’,6,6’-六硝基二苯乙烯(HNS)、2,5-二苦基-1,3,4-噁二唑(DPO)和5,5’-双(2,4,6-三硝基苯基)-2,2’-双(1,3,4-噁二唑)(TKX-55)四种耐热含能化合物的分子结构、Mulliken电... 本文模拟计算了2,2’,4,4’,6,6’-六硝基联苯(HNBP)、2,2’,4,4’,6,6’-六硝基二苯乙烯(HNS)、2,5-二苦基-1,3,4-噁二唑(DPO)和5,5’-双(2,4,6-三硝基苯基)-2,2’-双(1,3,4-噁二唑)(TKX-55)四种耐热含能化合物的分子结构、Mulliken电荷布居、分子静电势(MEP)和Hirshfeld表面,通过研究其分子特性、电子特性以及分子间相互作用,以了解高耐热性含能化合物的耐热机理.结果表明,桥连接结构的复杂性以及分子间强氢键相互作用会增强含能化合物的稳定性.此外,本研究还发现中间基团的加入会对四种含能化合物分子两侧芳香环上碳原子的电荷分布以及分子表面正负静电势区域面积产生一定的影响. 展开更多
关键词 耐热含能化合物 密度泛函理论(DFT) 电子结构
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基于数据驱动的氮杂多环含能化合物的开发研究进展
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作者 刘友海 黄实 +1 位作者 张文全 杨福胜 《含能材料》 EI CAS CSCD 北大核心 2024年第6期660-671,共12页
含能材料的开发面临诸多挑战,传统“试错法”的研发模式会导致研发周期长,效率低。随着数据科学与人工智能技术的发展,基于数据驱动的研发模式为含能材料的发展开辟了新的路径。多环含能化合物是当前含能材料学科的研究热点,其中氮杂多... 含能材料的开发面临诸多挑战,传统“试错法”的研发模式会导致研发周期长,效率低。随着数据科学与人工智能技术的发展,基于数据驱动的研发模式为含能材料的发展开辟了新的路径。多环含能化合物是当前含能材料学科的研究热点,其中氮杂多环骨架由于存在π电子的离域共振和较多的可修饰位点,分子结构的稳定性得到提高,同时能量基团的存在保证了分子的能量水平,使得能量与稳定性之间的固有矛盾得到很好的平衡。研究简要介绍了数据驱动开发新型含能材料的工作流程,概述了数据驱动方法用于氮杂多环含能化合物开发的最新研究进展,最后对数据驱动的方法用于新型含能材料的开发提出展望。未来的发展方向应考虑通过数据增强、治理等手段补充数据量,以提高模型预测的准确性及泛化能力;可通过建立化学反应条件和合成路径筛选的机器学习模型预测分子的可合成性,从而加速新型氮杂多环含能化合物的开发。 展开更多
关键词 含能材料 数据驱动 氮杂多环含能化合物 机器学习
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3,5,7-三氨基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪五唑盐的合成与性能
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作者 蒋帅杰 秦雅琪 +2 位作者 许元刚 陆明 王鹏程 《含能材料》 EI CAS CSCD 北大核心 2024年第6期601-607,共7页
以五唑银为原料与3,5,7-三氨基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪盐酸盐通过复分解反应合成了一种新型非金属五唑盐——3,5,7-三氨基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪五唑盐(4)。通过X-射线单晶衍射、红外光谱(IR)、元素分析(EA)、核... 以五唑银为原料与3,5,7-三氨基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪盐酸盐通过复分解反应合成了一种新型非金属五唑盐——3,5,7-三氨基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪五唑盐(4)。通过X-射线单晶衍射、红外光谱(IR)、元素分析(EA)、核磁共振(NMR)对合成的新型五唑盐进行了结构表征,并采用热重分析(TG)和差示扫描量热分析(DSC)测试其热分解行为。使用原子化法计算了化合物4的生成焓,使用EXPLO5预测了爆轰性能,并采用BAM方法测试其撞击感度和摩擦感度。测试结果显示,化合物4的晶体密度为1.644 g·cm^(-3),属单斜晶系,P21/n空间群,氮含量77%,热分解温度113.8℃,生成焓491.5 kJ·mol^(-1),爆速7913 m·s^(-1),爆压19.6 GPa,撞击感度>40 J,摩擦感度>360 N。 展开更多
关键词 五唑 富氮多环 含能离子盐 合成 性能
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复合结构对微纳金属粉/单质硝胺炸药复合含能材料性能影响的研究进展
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作者 刘其闽 庞维强 南风强 《火炸药学报》 EI CAS CSCD 北大核心 2024年第5期393-412,I0003,共21页
为了研究微纳米金属粉对单质硝胺炸药性能的影响和机理,总结了微纳米金属粉与单质硝胺炸药不同复合方式(如机械混合、核-壳包覆、金属嵌入和其他复合方式)下不同的微纳米金属粉对不同单质硝胺炸药的作用;分析了复合含能材料中金属粉粒... 为了研究微纳米金属粉对单质硝胺炸药性能的影响和机理,总结了微纳米金属粉与单质硝胺炸药不同复合方式(如机械混合、核-壳包覆、金属嵌入和其他复合方式)下不同的微纳米金属粉对不同单质硝胺炸药的作用;分析了复合含能材料中金属粉粒径和含量等变化对不同单质硝胺炸药热分解特性和感度性能的影响;讨论了微纳米金属粉与单质硝胺炸药不同复合方式和制备方法对复合含能材料性能的影响。最后建议复合含能材料今后的研究重点为:拓展新的微纳米金属粉进行研究;深化微纳米金属粉与单质硝铵炸药之间的相互作用;研究新的含能材料复合结构;综合机器学习设计筛选新型复合含能材料和开拓含能复合材料工程方面应用的研究。附参考文献103篇。 展开更多
关键词 纳米金属粉 单质硝胺炸药 复合物 含能材料 包覆 嵌入结构
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一组同分异构体含能化合物热稳定性差异的机理研究
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作者 王榕 令狐遥遥 +1 位作者 张朝阳 钟凯 《含能材料》 EI CSCD 北大核心 2024年第1期38-48,共11页
同分异构现象在含能化合物中普遍存在,同分异构体在能量和安全性能上可存在差异,研究其机制有助于深化含能化合物结构‐性能关系。本研究基于电荷自洽的密度泛函紧束缚方法探究了2,6‐二氨基‐3,5‐二硝基‐1‐氧化吡嗪(LLM‐105)、3,5... 同分异构现象在含能化合物中普遍存在,同分异构体在能量和安全性能上可存在差异,研究其机制有助于深化含能化合物结构‐性能关系。本研究基于电荷自洽的密度泛函紧束缚方法探究了2,6‐二氨基‐3,5‐二硝基‐1‐氧化吡嗪(LLM‐105)、3,5‐二氨基‐4,6‐二硝基‐1‐氧化哒嗪和1,4‐二硝基呋咱并[3,4‐b]哌嗪(DNFP)3种同分异构体含能化合物在程序升温和恒温加热条件下的热分解机理。结果表明,LLM‐105晶体中存在较强的氢键网络,在分解初期能够发生占比达68.75%的分子间氢转移反应,对其高热稳定性起到了重要作用;3,5‐二氨基‐4,6‐二硝基‐1‐氧化哒嗪的骨架结构在加热下容易通过N─N键断裂发生开环,其热稳定性比LLM‐105更低;DNFP发生硝基断裂的键解离能为172.3 kJ·mol^(-1),显著低于其它两种同分异构体,同时其并环骨架也容易通过C─C键和N─O键断裂发生开环,其热稳定性最低。可见,分子最弱键的解离能、环骨架结构的稳定性、晶体的氢键网络都是决定含能化合物热稳定性的重要结构因素。 展开更多
关键词 含能化合物 同分异构体 热分解 稳定性
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富氮多环含能离子盐的合成和性能
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作者 王喆 尹平 庞思平 《含能材料》 EI CAS CSCD 北大核心 2024年第6期623-630,共8页
以多氨基稠环化合物6,7-二氨基-3亚氨基-[1,2,4]三唑并[1,2,4]三唑连四唑(TATOT-T)为原料,经过高锰酸钾氧化偶联和高氯酸成盐等步骤,合成了一种偶氮桥联的富氮多环含能化合物2,2′-二四唑基-3,6-二氨基-7,7′-偶氮基-[1,2,4]三唑并[1,2... 以多氨基稠环化合物6,7-二氨基-3亚氨基-[1,2,4]三唑并[1,2,4]三唑连四唑(TATOT-T)为原料,经过高锰酸钾氧化偶联和高氯酸成盐等步骤,合成了一种偶氮桥联的富氮多环含能化合物2,2′-二四唑基-3,6-二氨基-7,7′-偶氮基-[1,2,4]三唑并[1,2,4]三唑高氯酸盐(2)。采用傅里叶红外光谱、核磁共振、元素分析、X-射线单晶衍射技术,以及差示扫描量热法(DSC)和热重分析(TG)对化合物2进行结构表征和热性能分析,结合高斯软件计算的生成焓,使用EXPLO5软件计算了其爆轰性能。结果表明,所得化合物2晶体属于单斜晶系,晶体密度为1.750 g·cm^(-3),每个晶胞中包含4个分子,起始热分解温度为232.6℃,理论爆速为8373 m∙s-1,爆压为29.05 GPa,撞击感度为40 J,摩擦感度为360 N,对外界机械刺激钝感,具有良好综合性能。 展开更多
关键词 富氮含能化合物 偶氮桥联 四唑 稠环 稳定性
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机器学习辅助的[5,6]稠环含能化合物高通量设计 被引量:1
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作者 潘林虎 王睿辉 +3 位作者 樊明仁 宋思维 王毅 张庆华 《含能材料》 EI CAS CSCD 北大核心 2024年第6期573-583,共11页
与经验和计算指导的研发模式相比,机器学习辅助的含能分子高通量虚拟筛选技术,在分子设计效率及构效关系定量分析方面都展现出明显优势。鉴于富氮稠环含能化合物较好的能量-稳定平衡特性,研究利用机器学习辅助的高通量虚拟技术对[5,6]... 与经验和计算指导的研发模式相比,机器学习辅助的含能分子高通量虚拟筛选技术,在分子设计效率及构效关系定量分析方面都展现出明显优势。鉴于富氮稠环含能化合物较好的能量-稳定平衡特性,研究利用机器学习辅助的高通量虚拟技术对[5,6]富氮稠环类含能分子的化学空间进行了探索研究,基于[5,6]全碳骨架,通过组合枚举和芳香性筛选得到142689个[5,6]稠环类化合物,同时采用核岭回归算法建立并优化了6个含能分子性能预测模型(密度,分解温度,爆速,爆压,撞感和生成焓),分析了稠环上的氮氧原子以及分子上官能团对含能化合物性能的影响。结果发现,所生成稠环化合物的构效关系与含能化合物能量与稳定性相关性的一般规律相符,验证了模型的合理性。以爆速和分解温度作为能量和热稳定性的标准,研究进而筛选获得了5个综合性质较为突出的分子,利用DFT等量子化学计算的结果与本研究模型预测结果符合良好,进一步验证了预测模型的精度。 展开更多
关键词 机器学习 高通量筛选 核岭回归 分子设计 [5 6]稠环含能化合物
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耐热含能化合物合成研究进展
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作者 蒋绣俄 殷党跃 +1 位作者 王毅 张庆华 《火炸药学报》 EI CAS CSCD 北大核心 2024年第9期765-778,I0001,共15页
从分子设计、合成路线及性能评价等方面简要综述了近十年来报道的热分解温度高于300℃的耐热含能化合物。从分子骨架上看,这些耐热含能分子主要包括单环、稠杂环、联杂环类以及离子盐等。其中,稠杂环和联杂环类是当前耐热含能材料发展... 从分子设计、合成路线及性能评价等方面简要综述了近十年来报道的热分解温度高于300℃的耐热含能化合物。从分子骨架上看,这些耐热含能分子主要包括单环、稠杂环、联杂环类以及离子盐等。其中,稠杂环和联杂环类是当前耐热含能材料发展的基本特征和主要方向。对含能分子结构与性能的总结分析,构建大共轭和氢键体系是目前提高分子热稳定性的有效策略。合理设计和布局共轭稠杂环和联杂环类骨架,引入氢键系统以及进一步扩大共轭结构将有望实现超高温耐热含能分子构建。 展开更多
关键词 含能材料 耐热炸药 耐热含能化合物 单环 稠环 联环
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硝酸四氨合铜对n-Al/MoO_(3)纳米铝热体系反应特性的影响
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作者 刘平 雷钫琴 +1 位作者 余杰 刘旭文 《爆破器材》 CAS CSCD 北大核心 2024年第5期44-49,54,共7页
为了提高n-Al/MoO_(3)纳米铝热体系的增压能力,改善能量释放性能,合成了高能产气组分硝酸四氨合铜(TACN),并将TACN复合入n-Al/MoO_(3)体系中。利用扫描电子显微镜(SEM)、X-射线衍射(XRD)技术研究了复合材料的形貌和微观结构。采用差示... 为了提高n-Al/MoO_(3)纳米铝热体系的增压能力,改善能量释放性能,合成了高能产气组分硝酸四氨合铜(TACN),并将TACN复合入n-Al/MoO_(3)体系中。利用扫描电子显微镜(SEM)、X-射线衍射(XRD)技术研究了复合材料的形貌和微观结构。采用差示扫描量热仪-热重分析(DSC-TG)联用技术探讨了各体系的热反应路径。使用高速摄像机和密闭爆发器分析了纳米铝热体系的火焰增长与传播和压力输出特性,评估了TACN的加入对n-Al/MoO_(3)体系的能量释放速率和增压性能的影响。研究结果表明:n-Al/MoO_(3)体系中加入的TACN能够在铝热反应的温度前放热分解,有效活化纳米铝与金属氧化物间的界面,从而降低体系的初始反应峰温度。此外,TACN的加入显著增强了n-Al/MoO_(3)体系的能量释放和压力输出性能。当TACN的质量分数为6%时,n-Al/MoO_(3)体系的火焰增长速率和火焰传播速率分别增加了32%和30%,峰值压力和增压速率分别提高了26%和70%。综上所述,TACN可提升n-Al/MoO_(3)纳米铝热体系的压力输出,并调控体系的能量释放性能。 展开更多
关键词 n-Al/MoO_(3) 高能产气组分 纳米铝热剂 含能配合物
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C_(8)H_(24)N_(4)(ClO_(4))_(4)和C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O的合成与性能
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作者 刘威 苟晓东 +1 位作者 郭晓壮 杨彩 《含能材料》 EI CAS CSCD 北大核心 2024年第11期1138-1144,共7页
研究采用小分子燃料1,4,7,10-四氮环十二烷与硝酸、高氯酸发生成盐反应,制备了C_(8)H_(24)N_(4)(ClO_(4))_(4)和C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O两种单质炸药。通过单晶X-射线衍射、红外光谱、元素分析、差热分析、热重分析... 研究采用小分子燃料1,4,7,10-四氮环十二烷与硝酸、高氯酸发生成盐反应,制备了C_(8)H_(24)N_(4)(ClO_(4))_(4)和C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O两种单质炸药。通过单晶X-射线衍射、红外光谱、元素分析、差热分析、热重分析、EXPLO 5.0程序对目标产物的结构、热性能、爆轰性能进行了研究。结果表明,C_(8)H_(24)N_(4)(ClO_(4))_(4)属正交晶系,Pcc2空间群,晶体密度为1.968 g·cm^(-3);C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O的晶体为二水合物,属单斜晶型,P21/n空间群,晶体密度为1.642 g·cm^(-3)。C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O和C_(8)H_(24)N_(4)(ClO_(4))_(4)的热分解峰值温度及活化能分别为293.2℃、284.1℃和131.76、195.18 kJ·mol^(-1)。C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O和C_(8)H_(24)N_(4)(ClO_(4))_(4)表现出了较为优异的爆轰性能,其爆速、爆压分别可达8058、8680 m·s^(-1)和24.0、36.2 GPa。此外,C_(8)H_(24)N_(4)(NO_(3))_(4)·2H_(2)O和C_(8)H_(24)N_(4)(ClO_(4))_(4)的撞击感度分别为36、33 J,摩擦感度均大于360 N。 展开更多
关键词 1 4 7 10-四氮环十二烷 含能离子化合物
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