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To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra- and inter-molecular hydrogen bond- ing rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter- and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C-H bond is observed in solid RDX, which may lead to further decomposition and even detonation. 相似文献
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针对爆炸物及其相关成分的感测科学和技术对于国土安全和国家防御有着至关重要的地位,对单质炸药环三亚甲基三硝胺(RDX)进行了太赫兹(THz)谱的实验测量和理论分析。利用太赫兹时域光谱技术(THz-TDS)给出了这些炸药样品在0.2THz~2.5THz范围内的折射率和吸收系数。利用密度泛函理论进行的理论模拟与实验结果符合较好。结果发现,单质炸药RDX具有特征吸收峰,利用THz-TDS技术可以对单质炸药进行检测和识别。 相似文献
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爆炸性物质太赫兹时间分辨光谱测量 总被引:6,自引:0,他引:6
利用自由空间电光取样方法,研究了四种炸药在太赫兹(THz)频段的光学特性。通过太赫兹时间分辨光谱测量,作者得到了四种炸药DNT(2,4-二硝基甲苯)、钝化的RDX(黑索今)、HMX(奥克托金)和TNT(2,4,6-三硝基甲苯)的透射光谱,进而计算得出它们在0.2~2.5 THz频段的吸收系数和折射率。作者发现,2,4-DNT在1.08 THz,HMX在1.82 THz存在显著的吸收尖峰,RDX在此频段存在多个吸收峰,TNT的吸收谱线相对其他三种样品比较平缓,这种共振吸收一般认为是由分子间相互作用或声子共振模式引起的。四种炸药对太赫兹波独特的吸收性质说明,太赫兹时间分辨光谱测量技术在炸药特征识别及安全检测领域具有潜在应用价值。作者对致癌物质偶氮苯进行了太赫兹光谱研究,发现了国产偶氮苯和进口偶氮苯在太赫兹波段均存在特征吸收峰,可用于物质鉴别。 相似文献
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为了研究RDX基聚黑铝炸药(JHL-X)的能量输出特性及其评估方法,通过绝热式量热仪、水下爆炸系统、空爆系统分别测试了JHL-X的爆热、水下爆炸能量、地面超压。结果表明:JHL-X在真空中的爆热值与在N2中的爆热值基本一致,约为1.75倍TNT当量;在空气中的爆热值为8 045.724 J/g,为1.93倍TNT当量,比真空和N2中高10%。JHL-X水下爆炸中的冲击波能、气泡能分别为0.935、4.614 kJ/g,总能量为1.83倍TNT当量。空爆时,根据通过地面超压得出的TNT和JHL-X超压公式,得到1.5、 2.0、 2.5m处的JHL-X的TNT当量分别为2.14、1.70、1.75,均值为1.86。采用水下爆炸和真空爆热法时,因外界环境不供氧,致使两种实验方法评估出的JHL-X炸药能量一致;而采用空爆和空气爆热法时,因外部环境供氧,致使含铝炸药中Al的反应增加,总能量提高,两种方法得到的实验结果相近。因此,在评估炸药能量水平时,需考虑炸药配方设计和实际用途,进而选择合适的评估方法。 相似文献
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A detailed chemical kinetic mechanism for gas phase combustion of 2,4,6-tri-nitrotoluene (TNT) has been developed to explore problems of explosive performance and of soot formation during the destruction of munitions. Thermodynamic properties of intermediate and radical species are estimated by group additivity. Reactions for the decomposition and oxidation of TNT and its intermediate products are assembled, based on information from the literature and from analogous reactions where the rate constants are available. The resulting detailed reaction mechanism for TNT is added to existing reaction mechanisms for RDX and for hydrocarbons which can be produced from TNT and RDX. Properties of the reaction mechanism are demonstrated by examining problems of soot formation during open burning of TNT and mixtures of TNT and RDX. Computed results show how addition of oxygen to TNT can reduce the amounts of soot formed in its combustion and why RDX and most mixtures of RDX and TNT do not produce soot during their combustion or incineration. 相似文献
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We report the absorption spectra of RDX and TNT explosive samples in solid form at room temperature using a carbon dioxide
laser-based photo-acoustic technique. A continuous wave 12C16O2 laser, tunable between the 9.25–10.74 μm wavelength region, was used as an energy source. Interference-free limits of detection
of solid RDX and TNT in simulated samples are estimated to be 10.0 and 16.5 ppbw, respectively.
Published in Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 1, pp. 113–118, January–February, 2006. 相似文献
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Unreacted equation of states of typical energetic materials under static compression:A review
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The unreacted equation of state(EOS) of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine(RDX),1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane(HMX), hexanitrostilbene(HNS), hexanitrohexaazaisowurtzitane(HNIW or CL-20), pentaerythritol tetranitrate(PETN), 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105), triamino-trinitrobenzene(TATB), 1,1-diamino-2,2-dinitroethene(DADNE or FOX-7), and trinitrotoluene(TNT) are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data. 相似文献
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J. Wojtas T. Stacewicz Z. Bielecki B. Rutecka R. Medrzycki J. Mikolajczyk 《Opto-Electronics Review》2013,21(2):210-219
Detection of explosives is an important challenge for contemporary science and technology of security systems. We present an application of NOx sensors equipped with concentrator in searching of explosives. The sensors using CRDS with blue — violet diode lasers (410 nm) as well as with QCL lasers (5.26 μm and 4.53 μm) are described. The detection method is based either on reaction of the sensors to the nitrogen oxides emitted by explosives or to NOx produced during thermal decomposition of explosive vapours. For TNT, PETN, RDX, and HMX the detection limit better than 1 ng has been achieved. 相似文献
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A. A. Sulimov B. S. Ermolaev S. B. Turuntaev A. A. Borisov M. K. Sukoyan 《Russian Journal of Physical Chemistry B, Focus on Physics》2014,8(3):338-344
The results of experimental investigations and thermodynamic calculations of the detonation of explosive proppant, an RDX-containing water-saturating sand, are reported. The material studied is of interest for use as an explosive additive to propping material injected into hydraulic fractures of oil-bearing beds. The tests were conducted in duralumin casings with cylindrical or planar inner channels. The dependences of the detonation velocity on the RDX content in the mixture in the range of 14 to 74 wt %, RDX and sand particle size, and initial temperature are examined. The critical detonation diameter of the charge decreases with increasing content RDX in the mixture, being only several millimeters at RDX contents of 30 wt % and above. Polydisperse RDX provides a high detonability of such mixtures; use of narrow particle size RDX fractions, especially coarse (0.4–0.7 mm), significantly increases the critical detonation diameter. As the initial temperature of the mixture is increased from 20 to 90°C, the critical detonation width decreases severalfold. The detonation of mixtures in a convergent planar channel occurs at a constant rate, which differs little from the detonation velocity measured in a cylindrical channel. Reaching the place where the opening of the channel is less than the critical width, detonation fails abruptly. Thermodynamic calculations of the detonation characteristics of the explosive proppant are performed using the BKWS equation of state under the assumption that the sand component behaves as an inert additive, being in mechanical equilibrium with the detonation products of the RDX-water mixture. A satisfactory agreement with the experimental data on the detonation velocity and its dependence on the RDX content is demonstrated. This makes it possible to conclude that RDX mixed with water-saturated sand detonates within a narrow reaction zone without significant convective heat transfer to the inert additive. 相似文献