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31.
《Journal of Chemical Sciences》2005,117(5):525-531
The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It
has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated
compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of
the silicon atom for SiH
n
F4−n
and SiH
n
F
5−n
1−
. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the
tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version
of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft
nucleophiles preferably react with SiH
n
F
5−n
1−
, and hard nucleophiles with SiH
n
F4−n
. 相似文献
32.
等腰三角形Mindlin板的自由振动分析 总被引:2,自引:0,他引:2
提出了一种新方法来对基于 Mindlin剪切变形理论的等腰三角形板进行自由振动分析 .此方法采用了一种新的基函数并利用 pb-2 Rayleigh-Ritz边界函数得到了一种新型的 Ritz方法 .这种方法的有效性通过收敛性和对比性分析得到了证实 .数值结果表明此方法相当精确有效 . 相似文献
33.
A model for the flow of a fluid through a channel with parallel plates is investigated. The channel is narrow, so that the lubrication approximation may be applied. The channel walls are maintained at a constant temperature. Shear heating effects are included and the fluid viscosity decreases exponentially with temperature. When the flow is driven solely by shear stress or imposed velocity at the top, analytical progress is possible. When pressure gradient also drives the flow the problem is solved numerically. 相似文献
34.
戴伏生 《数学的实践与认识》2006,36(2):186-192
经典的D IJKSTRA和BELLM AN-F LOYD通信网络路由算法,只能根据特定网络参数得到最佳路由,却无法获得网络存在的全部可用路由,而通信网理论研究及网络管理等方面,往往需要获得节点之间的全部可用路由.研究出一种路由新算法,遵循逻辑代数运算规则、采用关联矩阵中行与行之间整合与删除方式计算,N个节点的网络只需N-1次整合及删除运算,就能得到源节点到任意节点两点之间全部路由结果.详细论证了算法的正确性与合理性,简介了算法的并行运算可行性及与经典路由算法的兼容性等问题.通过算例详细说明算法的计算过程,并验证其正确性. 相似文献
35.
Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co. 相似文献
36.
The plastic deformation field near the horizontal surface of a half space of perfectly plastic material associated with an indenting rotating rigid tooth is studied using slip line theory. The tooth is one of many on a roll surface and indents first into the half-space material and then rotates about the roll center. A slip line field is proposed for the deforming plastic region and a solution scheme is outlined. The emphasis is on determining the shape of the deforming region, especially that of the free surface. The study has a potential application in roughness transfer in metal forming processing. 相似文献
37.
Tony Donnelly 《Applied Surface Science》2006,252(13):4445-4448
Ultra-thin (0.5-5 nm) films of Ag have been prepared by pulsed laser deposition in vacuum using a 26 ns KrF excimer laser at 1 J cm−2. The deposition was controlled using a Langmuir ion probe and a quartz crystal thickness monitor. Transmission electron microscopy showed that the films are not continuous, but are structured on nanometer size scales. Optical absorption spectra showed the expected surface plasmon resonance feature, which shifted to longer wavelength and increased in strength as the equivalent film thickness was increased. It is shown that Maxwell Garnett effective medium theory can be used to calculate the main features of optical absorption spectra. 相似文献
38.
In this paper, an adaptive FE analysis is presented based on error estimation, adaptive mesh refinement and data transfer for enriched plasticity continua in the modelling of strain localization. As the classical continuum models suffer from pathological mesh-dependence in the strain softening models, the governing equations are regularized by adding rotational degrees-of-freedom to the conventional degrees-of-freedom. Adaptive strategy using element elongation is applied to compute the distribution of required element size using the estimated error distribution. Once a new mesh is generated, state variables and history-dependent variables are mapped from the old finite element mesh to the new one. In order to transfer the history-dependent variables from the old to new mesh, the values of internal variables available at Gauss point are first projected at nodes of old mesh, then the values of the old nodes are transferred to the nodes of new mesh and finally, the values at Gauss points of new elements are determined with respect to nodal values of the new mesh. Finally, the efficiency of the proposed model and computational algorithms is demonstrated by several numerical examples. 相似文献
39.
Ivan Kojadinovic 《4OR: A Quarterly Journal of Operations Research》2007,5(2):117-142
The application of multi-attribute utility theory based on the Choquet integral requires the prior identification of a capacity
if the utility scale is unipolar, or of a bi-capacity if the utility scale is bipolar. In order to implement a minimum distance
principle for capacity or bi-capacity approximation or identification, quadratic distances between capacities and bi-capacities
are studied. The proposed approach, consisting in solving a strictly convex quadratic program, has been implemented within
the GNU R kappalab package for capacity and nonadditive integral manipulation. Its application is illustrated on two examples.
相似文献
40.
We have investigated the free energy of formation for AgxIn1-x and AgxSn1-x liquid binary alloys at temperatures 1173 and 1250 K, respectively. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. The interionic interaction is described by a local pseudopotential. A liquid of hard spheres (HS) of two different effective diametres and charges is used to describe the reference system. The results of the calculations for energy of formation agree very well with the available experimental data. Our calculations also reveal that a simple perturbative approach along with appropriate effective pair potentials can produce nearly quantitative results for the concerned alloys. 相似文献