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1.
S. K. Godunov V. T. Zhukov O. B. Feodoritova 《Computational Mathematics and Mathematical Physics》2006,46(6):971-982
An algorithm is constructed for calculating invariant subspaces of symmetric hyperbolic systems arising in electromagnetic, acoustic, and elasticity problems. Discrete approximations are calculated for subspaces that correspond to minimal eigenvalues and smooth eigenfunctions. Difficulties related to the presence of an infinite-dimensional kernel in the differential operator are successfully handled. The efficiency of the algorithm is demonstrated using acoustics equations. 相似文献
2.
What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole 总被引:1,自引:0,他引:1
1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion … 相似文献
3.
1 INTRODUCTION Carbon nanotubes have many potential applica- tions due to their unique structures and properties[1~4]. Physicists have been studying their electrical, me- chanical and other properties since their discove- ries[5, 6]. Recently, chemists are interested in carbon nanotubes because their properties can be altered by chemical functionalization[7~14], and these functiona- lized nanotubes can undergo further chemical trea- tment. So the potential application range of such na- … 相似文献
4.
Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out. 相似文献
5.
针对柱面注浆方式,研究了有关渗透注浆的单孔复注及不同方式布孔时多孔注浆的相互影响等问题,推导出一些有价值的岩体注浆理论公式,可用于指导现场注浆工程的设计与施工. 相似文献
6.
Kinetic parameters of amino acid cations in an MK-40 ion-exchange membrane are calculated from the conductivity data. A theoretical quantum-chemical analysis of experimental activation energies for conduction suggests a mechanism of elementary act of transport of amino acid cations in the membrane. 相似文献
7.
Semi-empirical molecular orbital calculations were carried out for the compounds (C2H5)3As, (C2H5)3Ga and RAsH2 (R = C2H5, i-C3H7, i-C4H9, and t-C4H9) by using the CNDO/2-U program, and their capability of β-elimination reaction is compared on the basis of the torsion energy to the transition state, electrostatic interactions and orbital overlapping between the central atom and the β-hydrogen, and bond order of the metal-carbon, and carbon-hydrogen bond. In the comparison of (C2H5)3As with (C2H5)3Ga, we found that the β-elimination of (C2H5)3As could hardly be expected to take place in the thermal decomposition. The capability of β-elimination would be smaller in C2H5AsH2 than that in (C2H5)3As. Moreover when the ethyl group is replaced by a t-butyl group in RAsH2, the β-elimination reaction appears to become more difficult and a large possibility for a radical process is suggested. 相似文献
8.
属性区间识别理论模型研究及其应用 总被引:15,自引:3,他引:12
根据程乾生教授创立的属性识别理论模型[1] ,提出了属性测度区间的概念 ,建立了属性区间识别理论模型 ,并在自然科学学术期刊质量评价中进行了应用 . 相似文献
9.
10.
A. A. Dokukin 《Computational Mathematics and Mathematical Physics》2006,46(5):914-918
To validate approximate optimization schemes for estimate calculation algorithms (ECAs), it is necessary to compute the optimal height, which cannot be done in a reasonable amount of time. A variety of samples are built for which the optimal height of the ECAs is known by construction. 相似文献