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β型氘代奥克托今(β-HMX-d 8 )的合成 β型氘代奥克托今(β-HMX-d 8 )的合成
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-06-25 DOI: 10.11943/J.ISSN.1006-9941.2018.06.007
胡刚, 雷建磊, 宁弘历, 李昊, 孙光爱, 龚建, 白亮飞, 杨海君
{"title":"β型氘代奥克托今(β-HMX-d 8 )的合成","authors":"胡刚, 雷建磊, 宁弘历, 李昊, 孙光爱, 龚建, 白亮飞, 杨海君","doi":"10.11943/J.ISSN.1006-9941.2018.06.007","DOIUrl":"https://doi.org/10.11943/J.ISSN.1006-9941.2018.06.007","url":null,"abstract":"为了制备高纯度和高氘代率的氘代奥克托今(HMX-d8), 在以非氘代多聚甲醛为原料合成HMX的工艺基础上, 以氘代多聚甲醛为原料, 成功实现了氘代奥克托今(β-HMX-d8)的合成, 总产率达58.5%。以丙酮为晶型转化溶剂, 采用重结晶的方法得到β-HMX-d8。采用紫外可见光谱(UV-vis)、傅里叶变换红外光谱(FT-IR)、核磁共振氢谱(1H NMR)、核磁共振碳谱(13C NMR)、热重-微分热重(TG-DTG)、差示扫描量热(DSC)和X射线粉末衍射(XRD)等对中间体和目标产物进行了分析表征。以马来酸酐为内标, 采用核磁法, 测得所合成β-HMX-d8的氘代率为99.75%。采用面积归一法, HPLC测定所合成β-HMX-d8的纯度为99.27%。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79108345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
FOX-7在H 2 O/DMF溶剂中的结晶形貌预测 FOX-7在H 2 O/DMF溶剂中的结晶形貌预测
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-06-25 DOI: 10.11943/J.ISSN.1006-9941.2018.06.002
刘宁, 周诚, 武宗凯, 舒远杰, 王伯周, 赵强莉, 王文亮
{"title":"FOX-7在H 2 O/DMF溶剂中的结晶形貌预测","authors":"刘宁, 周诚, 武宗凯, 舒远杰, 王伯周, 赵强莉, 王文亮","doi":"10.11943/J.ISSN.1006-9941.2018.06.002","DOIUrl":"https://doi.org/10.11943/J.ISSN.1006-9941.2018.06.002","url":null,"abstract":"为了准确理解溶剂和温度对含能材料结晶形貌的影响, 采用分子动力学方法模拟研究了1, 1-二氨基-2, 2-二硝基乙烯(FOX-7)在水/二甲基甲酰胺(DMF)中的结晶形貌。构建了溶剂-晶面的界面吸附模型, 使用修正附着能(MAE)模拟方法, 计算溶剂-晶面之间的相互作用能, 修正各晶面真空附着能并获得FOX-7在不同比例溶剂、不同温度条件下的晶习, 分析了溶剂分子和FOX-7晶面之间的分子间作用力。结果表明:在真空条件下决定FOX-7晶习的六个重要晶面为(0 1 1), (1 0 -1), (1 0 1), (1 1 -1), (0 0 2)和(1 1 0)面; FOX-7在H2O/DMF溶液条件下的晶习随温度条件变化有明显差异, 当温度为298 K时在不同比例溶剂中的晶习均为块状, 预测形貌与文献实验结果吻合较好。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75228387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
颠覆性含能材料——高风险/高回报的远期战略性基础材料 颠覆性含能材料——高风险/高回报的远期战略性基础材料
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-03-13 DOI: 10.11943/j.issn.1006-9941.2018.03.00X
彭翠枝, 郑斌, 秦涧, 宋丹, 范夕萍, 范雪坤, 王敬念, 王昕
{"title":"颠覆性含能材料——高风险/高回报的远期战略性基础材料","authors":"彭翠枝, 郑斌, 秦涧, 宋丹, 范夕萍, 范雪坤, 王敬念, 王昕","doi":"10.11943/j.issn.1006-9941.2018.03.00X","DOIUrl":"https://doi.org/10.11943/j.issn.1006-9941.2018.03.00X","url":null,"abstract":"","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72894513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
3,4-二硝基吡唑与六硝基六氮杂异伍兹烷分子间相互作用的理论研究 3,4-二硝基吡唑与六硝基六氮杂异伍兹烷分子间相互作用的理论研究
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-03-13 DOI: 10.11943/J.ISSN.1006-9941.2018.03.001
朱双飞, 张树海, 苟瑞君, 韩刚
{"title":"3,4-二硝基吡唑与六硝基六氮杂异伍兹烷分子间相互作用的理论研究","authors":"朱双飞, 张树海, 苟瑞君, 韩刚","doi":"10.11943/J.ISSN.1006-9941.2018.03.001","DOIUrl":"https://doi.org/10.11943/J.ISSN.1006-9941.2018.03.001","url":null,"abstract":"为研究钝感炸药3，4-二硝基吡唑(DNP)与高能炸药六硝基六氮杂异伍兹烷(CL-20)分子间相互作用，基于密度泛函理论(DFT)优化了DNP/CL-20复合物的结构，得到六种稳定构型；运用自然键轨道(NBO)、电子密度拓扑和约化密度梯度(RDG)分析了复合物中分子间相互作用类型。从CL-20引发键的键长、键解离能、键级和相关硝基电荷与复合物电子密度差等方面分析了分子间相互作用对CL-20感度的影响。结果表明，DNP/CL-20复合物中存在分子间氢键和范德华作用，包括N—H…O、C—H…O和N…O、O…O作用。硝基电荷和电子密度差分析表明这些分子间作用影响了CL-20分子的电荷分布和电子密度分布，改变CL-20引发键稳定性，导致其感度下降。CL-20引发键键长、键级、键解离能和键临界点电子密度的变化量之间具有良好的线性关系。六种构型的相互作用能大小排序为:构型Ⅳ < 构型Ⅵ < 构型Ⅲ < 构型Ⅴ < 构型Ⅱ < 构型Ⅰ。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83628462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
5,10-双(偕二硝基甲基)-呋咱并[3,4-e]双([1,2,4]三唑并)[4,3-a:3′,4′-c]吡嗪及其含能离子化合物的合成与性能 5,10-双(偕二硝基甲基)-呋咱并[3,4-e]双([1,2,4]三唑并)[4,3-a:3′,4′-c]吡嗪及其含能离子化合物的合成与性能
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-02-25 DOI: 10.11943/J.ISSN.1006-9941.2018.02.006
邓沐聪, 张庆华, 王康才, 张文全, 马卿
{"title":"5,10-双(偕二硝基甲基)-呋咱并[3,4-e]双([1,2,4]三唑并)[4,3-a:3′,4′-c]吡嗪及其含能离子化合物的合成与性能","authors":"邓沐聪, 张庆华, 王康才, 张文全, 马卿","doi":"10.11943/J.ISSN.1006-9941.2018.02.006","DOIUrl":"https://doi.org/10.11943/J.ISSN.1006-9941.2018.02.006","url":null,"abstract":"以二氨基呋咱(DAF)为原料合成了含能化合物5, 10-双(偕二硝基甲基)-呋咱并[3, 4-e]双([1, 2, 4]三唑并)[4, 3-a:3′, 4′-c]吡嗪(BOBTP, 七步合成总收率10%), 通过中和反应与一系列富氮阳离子搭配制备出了相应的含能离子化合物; 采用X-射线单晶衍射(XRD)、傅里叶变换红外光谱(FT-IR)、核磁共振(1H NMR、13C NMR)、元素分析等手段对其结构进行了表征; 利用热重法(TG)-差示扫描量热法(DSC)测定了它的热分解温度; 运用Explore5 v6.02软件计算了其爆轰性能。结果表明, BOBTP的二钾盐(BOBTPK)的晶体属于单斜晶系, C2/c空间群, 晶胞参数为a=1.9913(3)A, b= 0.93491(12)A, c=1.6807(2)A, β =90.160(3)°, V=3129.0(7)A3, Z = 8, Dc=2.103 g·cm-3, M=1.752 mm-1, F(000)=1976。对所得的基于BOBTP的含能离子化合物, 25 ℃时的实测密度范围为1.62~1.75 g·cm-3; 热分解反应的onset温度范围为186~232 ℃; 计算爆速大于7500 m·s-1, 爆压大于20 GPa; 实测撞击及摩擦感度较低, 其中BOBTP的二羟胺盐的撞击感度为18 J, 摩擦感度为240 N。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76086310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
含能材料中“热点”的理论模拟研究进展 含能材料中“热点”的理论模拟研究进展
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-01-25 DOI: 10.11943/J.ISSN.1006-9941.2018.01.002
钟凯, 刘建, 王林元, 张朝阳
{"title":"含能材料中“热点”的理论模拟研究进展","authors":"钟凯, 刘建, 王林元, 张朝阳","doi":"10.11943/J.ISSN.1006-9941.2018.01.002","DOIUrl":"https://doi.org/10.11943/J.ISSN.1006-9941.2018.01.002","url":null,"abstract":"“热点”理论在含能材料研究中已获得广泛认可, 它对于理解起爆机理和感度具有重要意义。计算机模拟和数值模型在科学机理研究中具有显著优势, 近年来被广泛用于研究热点机理。本文综述了热点理论在计算机模拟和数值模型上的研究进展。根据热点问题的多尺度特性, 在介观尺度上分析了异化有限元和流体力学代码对微米级缺陷和摩擦形成热点机制的研究进展, 在微观尺度上分析了分子动力学模拟和从头算方法对纳米级缺陷形成热点机制及热点化学反应问题的研究进展, 提出了目前热点理论模拟面临的挑战, 认为完善分子动力学力场和复合材料本构方程, 研究热点演化中的热-力-化学耦合机制将是今后热点理论的研究方向。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88570606","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
N,N′-二(氟偕二硝基乙基)-3,4-二硝胺呋咱(LLM-209)的晶体结构及热分解性质 N,N′-二(氟偕二硝基乙基)-3,4-二硝胺呋咱(LLM-209)的晶体结构及热分解性质
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2018-01-01 DOI: 10.11943/CJEM2018072
李杰, 马卿, 唐水花, 范桂娟
{"title":"N,N′-二(氟偕二硝基乙基)-3,4-二硝胺呋咱(LLM-209)的晶体结构及热分解性质","authors":"李杰, 马卿, 唐水花, 范桂娟","doi":"10.11943/CJEM2018072","DOIUrl":"https://doi.org/10.11943/CJEM2018072","url":null,"abstract":"","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76627492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
1-氨基-2-硝基胍的热行为 1-氨基-2-硝基胍的热行为
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2016-09-25 DOI: 10.11943/j.issn.1006-9941.2016.09.005
李彦峰, 王猛杰, 徐抗震, 宋纪蓉, 赵凤起
{"title":"1-氨基-2-硝基胍的热行为","authors":"李彦峰, 王猛杰, 徐抗震, 宋纪蓉, 赵凤起","doi":"10.11943/j.issn.1006-9941.2016.09.005","DOIUrl":"https://doi.org/10.11943/j.issn.1006-9941.2016.09.005","url":null,"abstract":"To evaluate the thermal stability of 1-amino-2-nitroguanidine(ANQ) and investigate the potential application value of ANQ as energetic material, thermal behaviors, specific heat capacity and adiabatic time-to-explosion of ANQ were studied by DSC, micro-DSC and TG/DTG methods. Results show that thermal behavior of ANQ can be divided into two coterminous intense exothermic decomposition processes. The peak temperatures of the two decomposition processes at the heating rate of 5 ℃·min-1 are 192.5 ℃ and 196.2 ℃, respectively, and the whole decomposition enthalpy is -2075 J·g-1. The apparent activation energy and pre-exponential constant of the first decomposition process are 224.3 kJ·mol-1 and 1023.15 s-1, respectively. The self-accelerating decomposition temperature and critical temperature of thermal explosion for ANQ are 184.5 ℃ and 192.7 ℃, respectively. The molar heat capacity of ANQ is 145.5 J·mol-1·K-1 at 298.15 K. Adiabatic time-to-explosion was estimated to be about 60 s. The thermal stability of ANQ is good.","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85401357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
1,1′-二氧化-5,5′-偶氮四唑二钾盐的合成与热性能 1,1′-二氧化-5,5′-偶氮四唑二钾盐的合成与热性能
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2016-09-25 DOI: 10.11943/j.issn.1006-9941.2016.09.006
肖啸, 姚二岗, 刘庆, 苏海鹏, 丁可伟, 葛忠学
{"title":"1,1′-二氧化-5,5′-偶氮四唑二钾盐的合成与热性能","authors":"肖啸, 姚二岗, 刘庆, 苏海鹏, 丁可伟, 葛忠学","doi":"10.11943/j.issn.1006-9941.2016.09.006","DOIUrl":"https://doi.org/10.11943/j.issn.1006-9941.2016.09.006","url":null,"abstract":"1, 1′-Dioxide-5, 5′-azotetrazole dipotassium salt was synthesized via two-step reactions of azido-cyclization and oxidation-coupling using cyanogen bromide, sodium azide and 50% solution of hydroxylamine as raw materials. The yields of two-step reactions were 78% and 82%, respectively. The structure of 1, 1′-dioxide-5, 5′-azotetrazole dipotassium salt was characterized by infrared spectrum (IR), nuclear magnetic resonance (NMR), elemental analysis and thermal properties were studied by differential scanning calorimetry (DSC) and thermogravimetry-derivative thermogravimetry (TG-DTG). Results show that there were two thermal decompositon peaks at 271.0 ℃ and 328.0 ℃ under heating condition, respectively, while possess a total mass loss of 37.5% before 320 ℃ for 1, 1′-dioxide-5, 5′-azotetrazole dipotassium salt.","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75646830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Properties of 5-(3-Amino-1, 2, 5-oxadiazol-4-yl)tetrazol-1-ol and Its Ammonium and Hydroxylammonium Salts 5-(3-氨基- 1,2,5 -恶二唑-4-酰基)四唑-1-醇及其铵盐和羟铵盐的合成与性能
Hanneng Cailiao/Chinese Journal of Energetic Materials Pub Date : 2016-09-25 DOI: 10.11943/J.ISSN.1006-9941.2016.09.008
翟连杰, 樊学忠, 王伯周, 霍欢, 李亚南, 毕福强, 张俊林
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