理论研究C8H80-（H2O）n（n=1～5）团簇

应用密度泛函B3LYP／6—31＋G（d，p）方法对C8H80-（H2O）n（n=1～5）团簇这种弱相互作用体系进行垒自由度能量梯度优化，得到该系列团簇的稳定蛄构．计算结果表明。在该系列二元团簇中，一方面水分子数目的多少对苯基丙酮分子的结构影响很小，另一方面由于苯基丙酮分子的存在，破坏了团簇中水分子的对称性结构，在团簇内部极力形成O—H—O这样弯曲的有方向性的氢键．对苯基丙酮-水这样结构复杂的团簇，指认光谱的难度非常大，本文只讨论了与C=O有关的振动峰和水分子的对称伸缩振动的最强峰．     

Method of lines with boundary elements for 1‐D transient diffusion‐reaction problems

Time‐dependent differential equations can be solved using the concept of method of lines (MOL) together with the boundary element (BE) representation for the spatial linear part of the equation. The BE method alleviates the need for spatial discretization and casts the problem in an integral format. Hence errors associated with the numerical approximation of the spatial derivatives are totally eliminated. An element level local cubic approximation is used for the variable at each time step to facilitate the time marching and the nonlinear terms are represented in a semi‐implicit manner by a local linearization at each time step. The accuracy of the method has been illustrated on a number of test problems of engineering significance. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2006     

A nilpotent Roth theorem

Let T and S be invertible measure preserving transformations of a probability measure space (X, ℬ, μ). We prove that if the group generated by T and S is nilpotent, then exists in L ²-norm for any u, v∈L ^∞(X, ℬ, μ). We also show that for A∈ℬ with μ(A)>0 one has . By the way of contrast, we bring examples showing that if measure preserving transformations T, S generate a solvable group, then (i) the above limits do not have to exist; (ii) the double recurrence property fails, that is, for some A∈ℬ, μ(A)>0, one may have μ(A∩T _-n A∩S ^{- n} A)=0 for all n∈ℕ. Finally, we show that when T and S generate a nilpotent group of class ≤c, in L ²(X) for all u, v∈L ^∞(X) if and only if T×S is ergodic on X×X and the group generated by T ^-1 S, T ^-2 S ²,..., T ^-c S ^c acts ergodically on X. Oblatum 19-V-2000 & 5-VII-2001?Published online: 12 October 2001     

On an Application of Newton's Method to Nonlinear Operators with w-Conditioned Second Derivative

We present a new approach to study the convergence of Newton's method in Banach spaces, which relax the conditions appearing in the usual studies. The approach is based on the bound required for the second derivative of the operator involved. An application to a nonlinear integral equation is presented.     

On a conjecture of Cox and Katz

This note shows that a certain toric quotient of the quintic Calabi-Yau threefold in provides a counterexample to a recent conjecture of Cox and Katz concerning nef cones of toric hypersurfaces. Received: 8 February 2001; in final form: 17 September 2001 / Published online: 1 February 2002     

Numerical solutions of the shallow water equations with discontinuous bed topography

A simple scheme is developed for treatment of vertical bed topography in shallow water flows. The effect of the vertical step on flows is modelled with the shallow water equations including local energy loss terms. The bed elevation is denoted with z_b^‐ for the left and z_b⁺ for the right values at each grid point, hence exactly representing a discontinuity in the bed topography. The surface gradient method (SGM) is generalized to reconstruct water depths at cell interfaces involving a vertical step so that the fluxes at the cell interfaces can accurately be calculated with a Riemann solver. The scheme is verified by predicting a surge crossing a step, a tidal flow over a step and dam‐break flows on wet/dry beds. The results have shown good agreements compared with analytical solutions and available experimental data. The scheme is efficient, robust, and may be used for practical flow calculations. Copyright © 2002 John Wiley & Sons, Ltd.     

Sharp estimates in terms of moduli of smoothness for compound cubature rules

Summary In 1980 Dahmen-DeVore-Scherer introduced a modulus of continuity which turns out to reflect invariance properties of compound cubature rules effectively. Accordingly, sharp error bounds are derived, the existence of relevant counterexamples being a consequence of a quantitative resonance principle, established previously.     

A solution of the DGLAP equation for gluon at low x

We obtain a solution of the DGLAP equation for the gluon at low x first by expanding the gluon in a Taylor series and then using the method of characteristics. We test its validity by comparing it with that of Glück, Reya and Vogt. The convergence criteria of the approximation used are also discussed. We also calculate εF ₂(x,Q)²/ε In Q ² using its approximate relations with the gluon distribution at low x. The predictions are then compared with the HERA data.     

Carbon precipitation and diffusion in SiGeC alloys under silicon self-interstitial injection

In this work we investigate the diffusion and precipitation of supersaturated substitutional carbon in 200-nm-thick SiGeC layers buried under a silicon cap layer of 40 nm. The samples were annealed in either inert (N₂) or oxidizing (O₂) ambient at 850 °C for times ranging from 2 to 10 h. The silicon self-interstitial (I) flux coming from the surface under oxidation enhances the C diffusion with respect to the N₂-annealed samples. In the early stages of the oxidation process, the loss of C from the SiGeC layer by diffusion across the layer/cap interface dominates. This phenomenon saturates after an initial period (2–4 h), which depends on the C concentration. This saturation is due to the formation and growth of C-containing precipitates that are promoted by the I injection and act as a sink for mobile C atoms. The influence of carbon concentration on the competition between precipitation and diffusion is discussed. Received: 19 October 2001 / Accepted: 19 December 2001 / Published online: 20 March 2002 / Published online: 20 March 2002     

Infrared picosecond absorption spectroscopy of microcrystalline silicon: separation between carrier recombination in crystalline and amorphous fractions

We have studied ultra-fast carrier dynamics of photo-excited carriers in hydrogenated microcrystalline silicon prepared by a very high frequency glow-discharge technique. We report on direct observation of two types of dynamics using selective photo-excitation in picosecond pump and probe measurements. One type of the observed dynamics has been found to be independent of the sample preparation, while the other reflects the relative weights of crystalline and amorphous fractions. We propose a simple rate-equation model that describes the carrier dynamics in microcrystalline silicon in terms of the composition of those in Si microcrystallites and in the a-Si:H tissue which surrounds the microcrystallites. The model without any fitting parameters reproduces the experimental data very well when the dynamics are scaled with relative volume fractions as obtained from Raman spectra. Received: 23 November 2000 / Accepted: 17 March 2001 / Published online: 23 May 2001