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61.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
62.
B. Dubrulle F. Hersant 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(3):379-386
We generalize an analogy between rotating and stratified shear flows. This analogy is summarized in Table 1. We use this analogy
in the unstable case (centrifugally unstable flow vs. convection) to compute the torque in Taylor-Couette configuration, as a function of the Reynolds number. At low Reynolds
numbers, when most of the dissipation comes from the mean flow, we predict that the non-dimensional torque G = T/ν2
L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η3/2(1 - η)-7/4
R
3/2. At larger Reynolds number, velocity fluctuations become non-negligible in the dissipation. In these regimes, there is no
exact power law dependence the torque versus Reynolds. Instead, we obtain logarithmic corrections to the classical ultra-hard (exponent 2) regimes: G = 0.50
. These predictions are found to be in excellent agreement with avail-able experimental data. Predictions for scaling of velocity
fluctuations are also provided.
Received 7 June 2001 and Received in final form 7 December 2001 相似文献
63.
S.-Y. Sheu D.-Y. Yang H.L. Selzle E.W. Schlag 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):557-563
Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance,
and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional
processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations
and successfully explains such action at a distance.
Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002 相似文献
64.
65.
阐述检测物体是否产生了电场的方法;通过实际检测证实立方体永磁体既产生了负静电场,也产生了正静电场,并测定了具体的场强. 相似文献
66.
67.
分析光场与高聚物相互作用的微观机制,介绍高分子与小分子在光场作用下的极化过程。对在窄束光场作用下,高分子链极化后链上各处极化程度的分布情况进行研究,指出对于高度拉伸的聚合物薄膜,电偶极子模型不适合准确解释高分子与光场相互作用的微观机制。为此,采用符合实际的天线模型分析高分子天线与窄束光场的相互作用,从理论上推导出天线模型高分子链上一小段的极化公式,并用离散变分方法——DVM(discrete variational method)计算一个高分子链的极化分布,验证了文中推导出的分式的合理性。最后,将极化分布看作是电流在天线上的分布,计算了天线的次级辐射在空间中的角分布,得到天线模型对电偶极子模型的修正因子。 相似文献
68.
69.
Rakhim Aitbayev 《Numerical Methods for Partial Differential Equations》2006,22(4):847-866
Efficient multilevel preconditioners are developed and analyzed for the quadrature finite element Galerkin approximation of the biharmonic Dirichlet problem. The quadrature scheme is formulated using the Bogner–Fox–Schmit rectangular element and the product two‐point Gaussian quadrature. The proposed additive and multiplicative preconditioners are uniformly spectrally equivalent to the operator of the quadrature scheme. The preconditioners are implemented by optimal algorithms, and they are used to accelerate convergence of the preconditioned conjugate gradient method. Numerical results are presented demonstrating efficiency of the preconditioners. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2006 相似文献
70.