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．     

New ligands for the Fe(III)‐mediated reverse atom transfer radical polymerization of methyl methacrylate

A series of (di)picolinic acids and their derivates are investigated as novel complexing tridentate or bidentate ligands in the iron‐mediated reverse atom transfer radical polymerization of methyl methacrylate in N,N‐dimethylformamide at 100 °C with 2,2′‐azobisisobutyrontrile as an initiator. The polymerization rates and polydispersity indices (1.32–1.8) of the resulting polymers are dependent on the structures of the ligands employed. Different iron complexes may be involved in iron‐mediated reverse atom transfer radical polymerization, depending on the type of acid used. ¹H NMR spectroscopy has been used to study the structure of the resulting polymers. Chain‐extension reactions have been performed to further confirm the living nature of this catalytic system. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 2912–2921, 2006     

矩阵的广义特征值及特征向量的神经网络方法

矩阵特征值及特征向量计算在实际问题中有广泛的应用.应用神经网络方法来计算广义特征值及对应的特征向量,给出了相应的算法,并对给出的算法在数学上进行了严格证明.并用实例验证了其正确性.     

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     

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.     

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.     

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.     

行波型热声发动机的分布参数法热力分析

在现有热声网络模型的基础上 ,对行波型热声发动机采用分布参数法进行了详细地分析 ,得到了较为完整的分布参数法网络模型 ,并给出了该模型的定性关系式 ,所得结果与采用集总参数法的结果有很大差异。分析表明 ,分布参数法更适合于一般的系统情况 ,集总参数法仅仅在一定条件下才适用。文中对一个实际系统应用分布参数法进行了分析 ,得到一些结论 ,对于我们设计行波型热声发动机有非常重要的理论指导意义     

Nd(Fe,Si)11Cx化合物的全电子计算(x=0,2)

采用基于第一原理的全势能线性缀加平面波加局域轨道((L)APW lo)方法对Nd(Fe,Si)11Cx化合物(x=0,2)的电子结构进行了计算,得到了化合物态密度和磁矩等信息.计算结果表明NdFe9Si2化合物中Si原子主要与4b和32i位Fe原子产生杂化,导致Fe原子磁矩减小.NdFe9Si2C2化合物C原子使32i位Fe原子磁矩进一步降低,同时减弱了Si原子的影响,使得4b位Fe原子磁矩增大.     

A modified predictor–corrector scheme for the two-dimensional sine-Gordon equation

A three-time level finite-difference scheme based on a fourth order in time and second order in space approximation has been proposed for the numerical solution of the nonlinear two-dimensional sine-Gordon equation. The method, which is analysed for local truncation error and stability, leads to the solution of a nonlinear system. To avoid solving it, a predictor–corrector scheme using as predictor a second-order explicit scheme is proposed. The procedure of the corrector has been modified by considering as known the already evaluated corrected values instead of the predictor ones. This modified scheme has been tested on the line and circular ring soliton and the numerical experiments have proved that there is an improvement in the accuracy over the standard predictor–corrector implementation. This research was co-funded by E.U. (75%) and by the Greek Government (25%).