Numerical simulations of the steady Navier–Stokes equations using adaptive meshing schemes

In this paper, we consider an adaptive meshing scheme for solution of the steady incompressible Navier–Stokes equations by finite element discretization. The mesh refinement and optimization are performed based on an algorithm that combines the so‐called conforming centroidal Voronoi Delaunay triangulations (CfCVDTs) and residual‐type local a posteriori error estimators. Numerical experiments in the two‐dimensional space for various examples are presented with quadratic finite elements used for the velocity field and linear finite elements for the pressure. The results show that our meshing scheme can equally distribute the errors over all elements in some optimal way and keep the triangles very well shaped as well at all levels of refinement. In addition, the convergence rates achieved are close to the best obtainable. Extension of this approach to three‐dimensional cases is also discussed and the main challenge is the efficient implementation of three‐dimensional CfCVDT generation that is still under development. Copyright © 2007 John Wiley & Sons, Ltd.     

半自动定容定位氢化装置及应用

研制半自动定容试液，半自动定位恒速注入KBK4，整个氢化过程不串空气，可用压力全方位喷射冲洗反应室。该装置定容定位准确，操作简便快速，适用于大批量样品分析。通过对8个GSD标准参考物质的分析，分析结果与参考值基本一致，RSD＜6％。     

Solvothermal synthesis of CdS nanowires using L-cysteine as sulfur source and their characterization

An effective solvothermal reaction route has been developed for large-scale synthesis of CdS nanowires. L-cysteine was used as both sulfur source and capping reagent. The nanowires obtained were characterized by XRD, SEM, TEM, HRTEM, UV-Vis and PL. On the basis of time-resolved experiments, a possible growth mechanism was proposed. FTIR analysis confirmed the formation of Cd-cysteine complex and peptide during the reaction. The mechanism was further supported by comparative experiments with other sulfur sources. Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users. PACS 81.05.Bx; 81.07.-b; 81.07.BC; 81.07.Vb; 81.10.Dn     

Structural and upconversion fluorescence properties of Er/Yb-codoped oxychloride lead-germanium-bismuth glass

Structural and infrared-to-visible upconversion fluorescence properties of Er³⁺/Yb³⁺-codoped oxychloride lead-germanium-bismuth glass have been studied. The Raman spectrum investigation indicates that PbCl₂ plays an important role in the formation of glass network, and has an important influence on the upconversion luminescence owing to lower phonon energy. Intense green and red emissions centered at 525, 546, and 657 nm, corresponding to the transitions ²H_11/2→⁴I_15/2, ⁴S_3/2→⁴I_15/2, and ⁴F_9/2→⁴I_15/2, respectively, were observed at room temperature. The quadratic dependence of the 525, 546, and 657 nm emissions on excitation power indicates that a two-photon absorption process occurs under 975 nm excitation.     

分块半相依线性回归模型的参数估计

考虑一般的分块半相依线性回归（SUR）模型及其相应的简约模型，给出简约模型下未知回归系数及其可估函数的协方差改进估计仍是分块SUR模型下相应参数的协方差改进估计的一个充要条件．     

Approximations of a Ginzburg-Landau model for superconducting hollow spheres based on spherical centroidal Voronoi tessellations

In this paper the numerical approximations of the Ginzburg- Landau model for a superconducting hollow spheres are constructed using a gauge invariant discretization on spherical centroidal Voronoi tessellations. A reduced model equation is used on the surface of the sphere which is valid in the thin spherical shell limit. We present the numerical algorithms and their theoretical convergence as well as interesting numerical results on the vortex configurations. Properties of the spherical centroidal Voronoi tessellations are also utilized to provide a high resolution scheme for computing the supercurrent and the induced magnetic field.

     

Two Disparate 2‐fold Interpenetrating Frameworks Constructed from ZnII, 4,4′‐Dipyridyl Disulfide and Maleic/ Fumaric Acid

The reaction of Zn^II nitrate with maleic acid (H₂mal) / fumaric acid (H₂fum) and 4,4′‐dipyridyl disulfide (4‐pds) resulted under same conditions in two distinct interpenetrated compounds, namely [Zn(4‐dps)₂(H₂O)₂]·2Hmal ( 1 ) and [Zn(4‐dps)(fum)] ( 2 ). In 1 , Hmal anion adopts bridging mode based on hydrogen bonding, affording a 2‐fold parallel interpenetrated 3D→3D α‐Po net hydrogen‐bonded framework, in which 1D double‐stranded chains are formed, and then extended to a 3D supramolecular architecture combining second‐sphere hydrogen‐bonded interactions. For 2 , fum dianion takes on bis‐dentate bridging coordination fashion, furnishing a 2‐fold interpenetrated 2D→2D (4,4) layered coordination network, in which the tetrahedral Zn^II atoms are interlinked by 4‐dps and fum. Additionally, the compound 2 shows strong fluorescence in the solid state at room temperature.     

A theoretical kinetics study on low-temperature oxidation of n-C4H9 radicals

The low-temperature oxidation mechanism of n?butyl radicals (n-C₄H₉) has been investigated by high level quantum chemical calculations coupled with the Rice–Ramsperger–Kassel–Marcus/Master Equation (RRKM/ME) theory. The potential energy surfaces (PES) were explored at the QCISD(T)/CBS//B3LYP/6-311++G(d,p) level. The temperature- and pressure-dependent rate constants were computed and fitted in modified Arrhenius parameters. The major reaction channels were discussed to more deeply understand the competing relationships between chain branching, chain propagation and termination reactions. The results show that the 1,5 H-shift reaction is more competitive than the 1,6 H-shift and 1,4 H-shift for isomerization reactions of n?butyl peroxy radicals, and the concerted HO₂ elimination channel to form butene becomes more important at high temperatures. Furthermore, based on our calculations, a revised kinetic model was developed to describe n-butane oxidation. Good consistency between model predictions and experimental data was shown. This study enhances our understanding of the combustion mechanism of n-butane and can be used as a reliable reference for mechanistic understanding of larger alkanes.     

光谱法研究绿原酸与人血清白蛋白的相互作用

利用荧光光谱法研究了绿原酸与人血清白蛋白(HSA)的相互作用,考察了不同温度下绿原酸与HSA的结合常数KA和结合位点数n,并研究了Cu2+、Al3+、Ca2+、Pb2+等金属离子对绿原酸与HSA结合性质的影响。基于Frster偶极-偶极非辐射能量转移机理确定了荧光给体HSA与受体绿原酸间的结合距离。     

Synthesis,Structure and Magnetic Properties of dimeric Nickel(II) Benzoate with Pyridyl‐substituted Nitronyl Nitroxides

The novel heterospin complex [Ni₂(PhCOO)₄(NITpPy)₂]·2CH₃CN ( 1 ) was synthesized by the reaction of nickel benzoate and 2‐(4‐pyridyl)‐4,4,5,5‐tetramethylimidazoline‐1‐oxyl‐3‐oxide (NITpPy) in acetonitrile and dichloromethane solutions. The X‐ray structure determination shows that complex 1 consists of a symmetrical dimeric Ni^II benzoate paddle‐wheel core and pyridyl nitrogen atoms of radical ligands at the apical position, in addition, the temperature (2–300K) dependent magnetic susceptibility measurements indicate that 1 has antiferromagnetic behavior.