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21.
22.
一类Narcissistic反应过渡态的优化 总被引:1,自引:0,他引:1
我们对一类narcissistic 反应XCH_2-CH_2Y→[过渡态TS]→YCH_2—CH_2X (1)进行了研究,结果表明其过渡态能在对称性限制下由能量极小化方法较容易地给出. 采用IMSPAK分子轨道从头算程序,在IBM VM/370计算机系统上用STO—3G极小基组以平衡几何构型的能量梯度优化方法,在对称性限制下对反应(1)的几种反应体系的过渡态构型进行了优化,其结果列于表1. 相似文献
23.
We study a generalization of the notion of the chromatic number of a graph in which the colors assigned to adjacent vertices are required to be, in a certain sense, far apart. © 1993 John Wiley & Sons, Inc. 相似文献
24.
Differential inequality method, bounding function method and topological degree are applied to obtain the existence criterions of at least one solution for the general fourth-order differential equations under nonlinear boundary conditions, and many existing results are complemented. 相似文献
25.
26.
Jie Xue Liang Chen Li Zhou Zhifeng Jia Yanping Wang Xinyuan Zhu Deyue Yan 《Journal of Polymer Science.Polymer Physics》2006,44(15):2050-2057
α‐Cyclodextrin (α‐CD) has been complexed with various poly(ethylene glycol) (PEG) derivatives in aqueous solution. It has been found that the end groups of PEG derivatives affect the complexation kinetics greatly, but have only a little influence on the thermodynamic behavior. By increasing the hydrophobicity of end groups, the complexation speeds up rapidly. On the other hand, the bulky end groups slow down the threading of polymeric guests into the cavity of CD. By changing the hydrophobicity and the size of end groups, the complexation rate can be adjusted in the range of several orders of magnitudes, which should be quite useful in the design of new supramolecular systems. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2050–2057, 2006 相似文献
27.
Laser driven shocks can lead to a dynamic failure, called film spallation. Here, we use a modified laser spallation set-up
to measure the dynamic adhesion of thin films and we propose a novel diagnostic technology. Based on correlation theory, new
spallation criteria for characterizing the progressive damage at the interface between the film and the substrate are established,
such as interface delamination, film spallation and film expulsion. With the help of the theory, the degree of damage and
the dimension of damage (i.e. fracture), such as the minimum width of delamination radius, the thickness of the film etc.,
are estimated. Experiments are carried out on epoxy/stainless steel and epoxy/Al, and the experimental results show that their
dynamic bonding strengths are about 25 MPa and 20 MPa, respectively. The detailed results, analyses and discussions are presented
in this paper.
Received: 6 February 2001 / Accepted: 3 December 2001 / Published online: 11 February 2002 相似文献
28.
Ying Zhang Gang Hu Shigang Chen H.A. Cerdeira 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,27(3):381-384
A method of controlling global stochasticity in Hamiltonian systems by applying nonlinear perturbation is proposed. With the
well-known standard map we demonstrate that this control method can convert global stochasticity into regular motion in a
wide chaotic region for arbitrary initial condition, in which the control signal remains very weak after a few kicks. The
system in which chaos has been controlled approximates to the original Hamiltonian system, and this approach appears robust
against small external noise. The mechanism underlying this high control efficiency is intuitively explained.
Received 15 January 2002 Published online 6 June 2002 相似文献
29.
In situ flying height testing technology is becoming more and more important in slider–disk interaction analysis and manufacturing quality control of disk drives and head-related components. Triple harmonic method is a quite promising choice for in situ flying height analysis, compared with other in situ methods reported up to now. This paper reports results of investigations on engineering issues of applying triple harmonic method for in situ flying height analysis. The paper reports results of analysis on the effects of various testing conditions on flying height testing repeatability and accuracy. Results suggest that working at reasonable high channel density and working on the ratio between third and first harmonics will be an advantage in terms of both flying height testing sensitivity and testing repeatability. Comparing with media thickness effect, the gap-length variation among different heads will be important if it is to study flying height difference among different heads and the testing is at high channel density. Also, it is suggested to work at AC erased track, in order to reduce the non-linearity caused by hard transition. 相似文献
30.
Jiaqiang Wang Hua Fang Ying Li Junjie Li Zhiying Yan 《Journal of molecular catalysis. A, Chemical》2006,250(1-2):75-79
Cobalt-doped mesoporous titania with a crystalline framework synthesized by surfactant templating method presented highly selective (99%) and reasonable conversion rate (49%) of catalytic oxidation of para-chlorotoluene to para-chlorobenzaldehyde in acetic acid using aqueous hydrogen peroxide as oxidant for the first time. Recycling of the catalyst indicates that the catalyst can be used a number of times without losing its activity to a greater extent. By contrast, cobalt-doped mesoporous titania without a crystalline structure and cobalt doped the commercial titania, Degussa P25 prepared by impregnation method with the similar concentration of cobalt were found inactive. The effects of catalyst concentration, reaction time, reaction temperature, and solvents on the performance of the catalyst were also investigated. 相似文献