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61.
This paper is devoted to a detailed theoretical study of an ion pair SN2 reaction LiNCO+CH3F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state. 相似文献
62.
Hong-Wen Gao 《Journal of Analytical Chemistry》2003,58(4):328-332
The reactions between Cu(II) and picramine CA (PCA) and Al(III) and PCA were both sensitive at pH 7. The competition coordination between Cu and the Al–PCA complex was applied to the selective determination of Cu (CCSD) by the spectral correction technique. Results have shown that the complexes formed at pH 7 are Al2(PCA) and Cu(PCA)3, their cumulative stability constants are 4.43 × 105 and 2.08 × 1015, respectively, and their real molar absorptivities are 5.78 × 103 at 650 nm and 3.19 × 104at 530 nm. At the analysis of the samples, the relative standard deviation (RSD) was 5.0% and the recovery rate of Cu was between 94 and 108%. 相似文献
63.
Deposition of Hydrogen-Free Silicon Nitride Thin Films by Microwave ECR plasma Enhanced Magnetron Sputtering at Room Temperature
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Hydrogen-free silicon nitride (SiNx) films were deposited at room temperature by microwave electron cyclotron resonance (MW-ECR) plasma enhanced unbalance magnetron sputtering system. Both Fourier-transform infrared spectroscopy and x-ray photoelectron spectroscopy are used to study the bonding type and the change of bonding structures of the silicon nitride films. The results indicate that the chemical structure and composition of SiNx films deposited by this technique depend strongly on the N2 flow rates, the stoichiometric SiNx film, which has the highest hardness of 22.9 GPa, could be obtained at lower N2 flow rate of 4 sccm. 相似文献
64.
S. H. Park J. H. Chang M. Yang H. S. Ahn S. N. Yi K. Goto M. W. Cho T. Yao J. S. Song 《Current Applied Physics》2004,4(6):607-610
Photoluminescence (PL) linewidth broadening of CdxZn1 − xSe/ZnSe triple quantum wells, grown on GaAs substrates by molecular beam epitaxy (MBE), has been investigated. Various quantum well (QW) samples have been prepared with different QW thickness and composition (Cd-composition). Measured and calculated PL linewidth are compared. Both composition and thickness fluctuations are considered for the calculation with the parameters such as the volume of exciton, nominal thickness and composition of QWs. Surface roughness measured by atomic force microscopy (AFM) is used to estimate the interface roughness. Results show that when Cd-composition increases additional linewidth broadening due to Zn/Cd interdiffusion is enhanced. 相似文献
65.
乐毅 《宁波大学学报(理工版)》2004,17(4):437-440
从正交各向异性三维弹性动力学的控制方程出发,在求得四边简支矩形板自由振动频率和位移振型的基础上,构造了受迫振动的位移函数;利用自由振动位移振型的正交性,将控制方程的空间变量和时间变量分离,得到了广义质量、广义力和频率表示的关于时间的2阶常微分方程,从而得到了正交各向异性弹性矩形板在受迫振动下的位移场和应力场.给出了本文方法与薄板理论的算例. 相似文献
66.
67.
在程序升温条件下 ,用DSC研究了标题化合物的放热分解反应动力学 .用线性最小二乘法、迭代法以及二分法与最小二乘法相结合的方法 ,以积分方程、微分方程和放热速率方程拟合DSC数据 .在逻辑选择建立了微分和积分机理函数的最可几一般表达式后 ,用放热速率方程得到相应的表观活化能 (Ea)、指前因子 (A)和反应级数 (n)的值 .结果表明 :该反应的微分形式的经验动力学模式函数、Ea 和A值分别为 (1-α) 0 .44、2 30 .4kJ/mol和 10 18.16s-1.借助加热速率和所得动力学参数值 ,提出了标题化合物放热分解反应的动力学方程 .该化合物的热爆炸临界温度为 30 2 .6℃ .上述动力学参数对分析、评价标题化合物的稳定性和热变化规律十分有用 . 相似文献
68.
A new stochastic method of reconstructing porous media 总被引:1,自引:0,他引:1
We present a new stochastic method of reconstructing porous medium from limited morphological information obtained from two-dimensional
micro- images of real porous medium. The method is similar to simulated annealing method in the capability of reconstructing
both isotropic and anisotropic structures of multi-phase but differs from the latter in that voxels for exchange are not selected
completely randomly as their neighborhood will also be checked and this new method is much simpler to implement and program.
We applied it to reconstruct real sandstone utilizing morphological information contained in porosity, two-point probability
function and linear-path function. Good agreement of those references verifies our developed method’s powerful capability.
The existing isolated regions of both pore phase and matrix phase do quite minor harm to their good connectivity. The lattice
Boltzmann method (LBM) is used to compute the permeability of the reconstructed system and the results show its good isotropy
and conductivity. However, due to the disadvantage of this method that the connectivity of the reconstructed system’s pore
space will decrease when porosity becomes small, we suggest the porosity of the system to be reconstructed be no less than
0.2 to ensure its connectivity and conductivity. 相似文献
69.
研究了具有非线性项|u|~αu的半线性波动方程的Cauclly问题,利用仿积分解及交换子估计等技术,证明了当α为一般的实数且满足一定的限制时,Cauchy问题自相似解的存在性。本文的结果回答了Planchon在其工作中所遗留的问题。 相似文献
70.
The title compound (C2H7NO·C7H4N2O6) has been obtained by the reaction of etha- nolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystal- lizes in orthorhombic, space group P212121 with a = 6.048(2), b = 9.146(3), c = 21.955(7)(A), C9H11N3O7, Mr = 273.21, Z = 4, V = 1214.3(7)(A)3, Dc = 1.494 g/cm3, F(000) = 568, μ(MoKα) = 0.131 mm-1, R1 = 0.0338 and wR2 = 0.0497. The new organic adduct is composed of one ethanolamine and one 3,5-dinitrobenzoic acid, which are linked up by O-H…O and N-H…O types of hydrogen bonds to form a nine-membered ring and an eleven-membered ring, extending into a one-dimensional network structure. 相似文献