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应用分子动力学模拟方法研究了黑索金(RDX)在纯高温下的分解机理, 研究结果表明RDX初始分解机理主要为N-N键的断裂形成NO2分子, 然后发生H原子转移反应形成H2O, HONO, HO和NO分子; 通过对RDX热分解反应物和生成物的研究结果表明N2和H2O分子是RDX分解过程中最稳定的生成物, NO2, HNO3, NO, NO3和HONO分子为RDX热分解过程中的中间产物; 在高温4500K, CO, CO2和OH分子出现的频率逐渐提高, 表明这几种分子在高温下更容易形成. 相似文献
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本文介绍了维文在存储和文档特征项抽取方面与中、英文的不同之处,在维文文档的特征项抽取、加权、相似度计算、模型的建立等方面做了一些探讨,提出了一种基于网络的维文信息处理(如:维文网页下载、网页内容信息的存储、以及无词典智能化维文抽词)的方法.文中论述了算法的设计思想和相关的实现技术. 相似文献
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A novel compound 3-nitro-4-diazo-5-oxypyrazole was synthesized by the nitration of 4-amino-3,5-dinitropyrazole using nitrification agents of fuming nitric acid and trifluoroacetic anhydride. The compound was purified by column chromatography and characterized by IR, NMR, MS and elemental analysis. Two different single crystals obtained by culturing with ethyl acetate as a solvent were measured by X-ray single-crystal diffractometer. The molecular weight of C_3HN_5O_3 is 155.09 and the two crystals belong to monoclinic system, space groups P21/n and P21/c. For 1: a = 5.5007(2), b = 9.0691(4), c = 11.4158(4) ?, β = 92.710°, V = 568.85 ?~3, Z = 4, Dc = 1.811 g/cm~3, μ = 0.162 mm-1, F(000) = 312 and the final deviation factor is 0.0213. Crystals 1 and 2 have similar unit cell parameters, except that a = 10.1828(12), b = 5.5925(6), c = 10.5574(10) ? and β = 108.330(4)° in crystal 2. The thermal behavior of the compound was studied by TG-DSC and melting endothermic peak and decomposition exothermic peak are at 425.7 and 534.5 K in DSC curve. The activation energy and pre-exponential factor of the exothermic decomposition reaction of the title compound obtained by Kissinger method and Flynn-Wall-Ozawa method are 50.38 k J/mol, 4.59 × 1022 s~(-1) and 55.89 k J/mol. 相似文献
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The structures of the complexes generated by hexamethylenetetramine and nitric acid have been fully optimized by B3LYP method at the 6-311++G** and aug-cc-pVTZ levels. The intermolecular hydrogen-bonding interactions have been calculated by the B3LYP/6-311++G**, B3LYP/aug-cc-pVTZ, MP2(full)/6-311++G** and CCSD(T)/6-311++G** methods, respectively. The NBO (nature bond orbital), AIM (atom in molecule), temperature effect and solvation effect have been analyzed to reveal the origin of the interactions. The results indicate that the stable hydrogen-bonded complexes could be generated by hexamethylenetetramine and nitric acid. The interactions follow the order of (a)>>(e)>(b)>(c)>(d)>(f)>(g). The C-N bonds which are adjacent to the methylene involving the hydrogen bonds tend to break in the chemical reaction. Due to the exothermic process, low temperature is conducive to the formation of the composition, which tallies with the experimental result. 相似文献