Wavelet formulation of the polarizable continuum model

The first implementation of a wavelet discretization of the Integral Equation Formalism (IEF) for the Polarizable Continuum Model (PCM) is presented here. The method is based on the application of a general purpose wavelet solver on the cavity boundary to solve the integral equations of the IEF‐PCM problem. Wavelet methods provide attractive properties for the solution of the electrostatic problem at the cavity boundary: the system matrix is highly sparse and iterative solution schemes can be applied efficiently; the accuracy of the solver can be increased systematically and arbitrarily; for a given system, discretization error accuracy is achieved at a computational expense that scales linearly with the number of unknowns. The scaling of the computational time with the number of atoms N is formally quadratic but a N^1.5 scaling has been observed in practice. The current bottleneck is the evaluation of the potential integrals at the cavity boundary which scales linearly with the system size. To reduce this overhead, interpolation of the potential integrals on the cavity surface has been successfully used. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

New implementations of MRCI in semiempirical frameworks

Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole‐particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

A review of analytical techniques for determination of Sudan I–IV dyes in food matrixes

Sudan dyes are a family of lipophilic azo dyes, extensively used in industrial and scientific applications but banned for use as food colorants due to their carcinogenicity. Due to the continuing illicit use of Sudan dyes as food colorants their determination in different food matrices – especially in different chilli and tomato sauces and related products – has during the recent years received increasing attention all over the world. This paper critically reviews the published determination methods of Sudan I–IV dyes. LC–UV–vis and LC–MS are the dominating methods for analysis of Sudan I–IV dyes. Sudan dyes are usually found in food at mg kg⁻¹ levels at which it may be necessary to use a preconcentration step in order to attain the desired detection limits. Liquid–solid extraction is the dominating sample preparation procedure. In recent years it has been supplemented by ultrasonic-assisted extraction and pressurized liquid extraction. Various solid phase extraction types have been used for sample cleanup. The large majority of works use conventional C18 columns and conventional LC eluents. Traditionally the UV–vis absorbance detection has been the most frequently used. In the recent years MS detection is applied more and more often as it offers more reliable identification possibilities.     

Efficient access to new chemical space through flow--construction of druglike macrocycles through copper-surface-catalyzed azide-alkyne cycloaddition reactions

A series of 12‐ to 22‐membered macrocycles, with druglike functionality and properties, have been generated by using a simple and efficient copper‐catalyzed azide–acetylene cycloaddition reaction, conducted in flow in high‐temperature copper tubing, under environmentally friendly conditions. The triazole‐containing macrocycles have been generated in up to 90 % yield in a 5 min reaction, without resorting to the high‐dilution conditions typical of macrocyclization reactions. This approach represents a very efficient method for constructing this important class of molecules, in terms of yield, concentration, and environmental considerations.     

一类高阶线性变系数常微分方程的通解

利用升阶法研究了一类高阶线性变系数常微分方程,给出了齐次方程的通解公式,并讨论了非齐次方程待定的特解.     

带插值的自适应网格重构算法求解带移动热源的反应扩散方程的理论分析

本文研究一个带插值的网格重构算法求解一类带移动热源的反应扩散方程. 算法包括两步: 第一步是用旧时间网层上的计算解计算新时间层上的空间网格; 第二步是使用有限差分方法在新时间层 空间网格上离散方程, 并且将旧时间层上计算解的插值作为初始值. 对于时间, 我们获得了一阶收敛结果. 对于空间, 我们证明了使用线性插值算法的一阶收敛性和使用二次插值算法的二阶收敛性. 数值例子肯定了本文的理论结果.     

特征值问题的预变换方法(I): 杨辉三角阵变换与二阶PDE 特征多项式

本文提出一类求解特征值问题的下三角预变换方法, 目标是通过相似变换后矩阵下三角元素平方和明显减少、且变换后的特征值及其特征向量较易求解, 使变换后的对角线可作为全体特征值很好的一组初值, 其作用如同对于解方程组找到好的预条件子, 加速迭代收敛. 以二阶PDE 数值计算为例,对于以Laplace 方程为代表的特征波向量组及正交多项式组有广泛的应用前景.
杨辉三角是我国古代数学家的一项重要成就. 本文引入杨辉三角矩阵作为预变换子, 给出一般矩阵用杨辉三角矩阵作为左、右预变换子时变为上三角矩阵的充要条件, 给出了元素为行指标二次多项式的两个矩阵类(三对角线阵与五对角线阵) 中特征值何时保持二次多项式的充要条件, 并应用于构造新的二元PDE 正交多项式.     

一类推广后的Feigenbaum函数方程的光滑解

考虑一类推广后的Feigenbaum函数方程｛g（0）=1,-1≤g（x）≤1,x∈[-1,1],h（g（x））=g（g（h（x）））其中h（x）是[-1,1]上的递减光滑奇函数且满足h（0）=0,-1〈h’（x）〈0,z∈[-1,1]．利用构造性方法讨论上述方程的光滑解的存在性及唯一性．     

Next‐to‐next‐to‐leading order post‐Newtonian spin(1)‐spin(2) Hamiltonian for self‐gravitating binaries

We present the next‐to‐next‐to‐leading order post‐Newtonian (PN) spin(1)‐spin(2) Hamiltonian for two self‐gravitating spinning compact objects. If both objects are rapidly rotating, then the corresponding interaction is comparable in strength to a 4PN effect. The Hamiltonian is checked via the global Poincaré algebra with the center‐of‐mass vector uniquely determined by an ansatz.     

Improvements on open and traction boundary conditions for Navier–Stokes time-splitting methods

We present in this paper a numerical scheme for incompressible Navier–Stokes equations with open and traction boundary conditions, in the framework of pressure-correction methods. A new way to enforce this type of boundary condition is proposed and provides higher pressure and velocity convergence rates in space and time than found in the present state of the art. We illustrate this result by computing some numerical and physical tests. In particular, we establish reference solutions of a laminar flow in a geometry where a bifurcation takes place and of the unsteady flow around a square cylinder.