LiBr分子基态光谱常数和分子常数研究

采用高精度的量子化学从头计算多参考组态相互作用方法和相关一致基, 计算了LiBr分子基态的光谱常数和势能曲线. 为获得更准确的结果, 计算中还考虑了二阶Douglas-Kroll-Hess相对论修正对LiBr分子基态的平衡键长、谐振频率和离解能影响. 将计算得到的势能曲线拟合为Murrell-Sorbie解析势能函数形式, 并进一步计算得到LiBr分子基态的其它光谱常数,ωeχe, αe, Be, D0. 比较发现它们与实验值符合的非常好. 通过求解核运动径向Schrodinger方程, 找到了LiBr分子基态的全部振动态. 还计算了每一个振动态的振动能级、经典转折点和惯性转动常数, 这些结果与已有的实验值一致.     

A new level‐dependent coarse grid correction scheme for indefinite Helmholtz problems

In this paper, we construct and analyze a level‐dependent coarse grid correction scheme for indefinite Helmholtz problems. This adapted multigrid (MG) method is capable of solving the Helmholtz equation on the finest grid using a series of MG cycles with a grid‐dependent complex shift, leading to a stable correction scheme on all levels. It is rigorously shown that the adaptation of the complex shift throughout the MG cycle maintains the functionality of the two‐grid correction scheme, as no smooth modes are amplified in or added to the error. In addition, a sufficiently smoothing relaxation scheme should be applied to ensure damping of the oscillatory error components. Numerical experiments on various benchmark problems show the method to be competitive with or even outperform the current state‐of‐the‐art MG‐preconditioned Krylov methods, for example, complex shifted Laplacian preconditioned flexible GMRES. Copyright © 2013 John Wiley & Sons, Ltd.     

A fixed‐grid b‐spline finite element technique for fluid–structure interaction

We present a fixed‐grid finite element technique for fluid–structure interaction problems involving incompressible viscous flows and thin structures. The flow equations are discretised with isoparametric b‐spline basis functions defined on a logically Cartesian grid. In addition, the previously proposed subdivision‐stabilisation technique is used to ensure inf–sup stability. The beam equations are discretised with b‐splines and the shell equations with subdivision basis functions, both leading to a rotation‐free formulation. The interface conditions between the fluid and the structure are enforced with the Nitsche technique. The resulting coupled system of equations is solved with a Dirichlet–Robin partitioning scheme, and the fluid equations are solved with a pressure–correction method. Auxiliary techniques employed for improving numerical robustness include the level‐set based implicit representation of the structure interface on the fluid grid, a cut‐cell integration algorithm based on marching tetrahedra and the conservative data transfer between the fluid and structure discretisations. A number of verification and validation examples, primarily motivated by animal locomotion in air or water, demonstrate the robustness and efficiency of our approach. Copyright © 2013 John Wiley & Sons, Ltd.     

A three‐dimensional Cartesian cut cell method for incompressible viscous flow with irregular domains

A three‐dimensional Cartesion cut cell method is presented for the simulations of incompressible viscous flows with irregular domains. A new model (referred to as ‘6+N’ model) is proposed to describe arbitrarily shaped cut cells and treat all the cells as polyhedrons with 6+N faces. The finite volume discretization of the Navier–Stokes equation is then implemented by using the ‘6+N’ model to separate the surface flux integrals into two parts, that is, the fluxes through the basic face of the hexahedron and those through the cutting surfaces. The previously proposed Kitta Cube algorithm and volume computer‐aided design platform (J. Comput. Aided. Des. 2005; 37(4): 1509–1520. Doi:10.1016/j.cad.2005.03.006) are adopted to generate cut cells and provide shape data and physical attributes for the numerical analysis. A modified SIMPLE‐based smoothing pressure correction scheme is applied to suppress checkerboard pressure oscillations caused by the collocated arrangement of velocities and pressure. The calculation accuracy of the numerical method expressed by L₁ and L _∞ norm errors is first demonstrated by the simulation of a pipe flow. Then its feasibility, efficiency, and potential in engineering applications are verified by applying it to solve natural convections between concentric spheres and between eccentric spheres. The heat transfer patterns in eccentric spheres are also obtained by using the numerical method. Copyright © 2011 John Wiley & Sons, Ltd.     

一类综合评价指数编制路径及案例

综合评价指数是一种广义上的统计指数,在讨论了综合评价指数与一般统计指数不同的基础上,引述了综合评价指数一般编制步骤并详细分析研究了综合评价指数编制过程中的权重确定,提出了基于等权设计思想的加权修正综合评价指数编制方法,最后以甘肃省装备制造产业为例进行了展示.     

Quantitative assessment of motion correction for high angular resolution diffusion imaging

Several methods have been proposed for motion correction of high angular resolution diffusion imaging (HARDI) data. There have been few comparisons of these methods, partly due to a lack of quantitative metrics of performance. We compare two motion correction strategies using two figures of merit: displacement introduced by the motion correction and the 95% confidence interval of the cone of uncertainty of voxels with prolate tensors. What follows is a general approach for assessing motion correction of HARDI data that may have broad application for quality assurance and optimization of postprocessing protocols. Our analysis demonstrates two important issues related to motion correction of HARDI data: (1) although neither method we tested was dramatically superior in performance, both were dramatically better than performing no motion correction, and (2) iteration of motion correction can improve the final results. Based on the results demonstrated here, iterative motion correction is strongly recommended for HARDI acquisitions.     

Proposition of a compensated pixelwise calibration for photonic infrared cameras and comparison to classic calibration procedures: Case of thermoelastic stress analysis

In this paper, we propose a compensated pixelwise calibration that integrates the effects of the camera housing temperature. The results of this calibration are compared on black body images to classic two points Non Uniformity Correction based calibrations, compensated or not. It is shown that the proposed approach leads to a significant improvement in the thermal resolution with a reduction in the mean error as well as the standard deviation. The approach is finally challenged on a real case measurement focusing on thermoelasticity. The gain in terms of accuracy measurement is highlighted by comparing the proposed calibration to classic calibrations and the scope of interest of this new calibration is discussed.     

高精度中小11径非球面修抛技术研究

为实现高精度中小口径非球面的加工，介绍了一种非球面修抛技术。基于Preston假设，将抛光过程描述成一个线性方程，计算得到材料的去除量与抛光时间、抛光压力和零件转速之间的函数关系。设计了整体修抛法和环带修抛法两种方法，在数控抛光的基础上，对口径为Ф117mm的凹抛物面和口径为Ф17mm凸双曲面进行修抛，修抛后非球面的面形精度PV值为0．184μm，RMS均小于0．032μm，达到了工程化应用要求，实现了中小口径非球面的高精度加工。     

Quantum‐Chemical and Electrochemical Investigation of the Electrochemical Windows of Halogenated Carborate Anions

The range of electrochemical stability of a series of weakly coordinating halogenated (Hal=F, Cl, Br, I) 1‐carba‐closo‐dodecaborate anions, [1‐R‐CB₁₁X₅Y₆]^? (R=H, Me; X=H, Hal, Me; Y=Hal), has been established by using quantum chemical calculations and electrochemical methods. The structures of the neutral and dianionic radicals, as well as the anions, have been optimized by using DFT calculations at the PBE0/def2‐TZVPP level. The calculated structures are in good agreement with existing experimental data and with previous calculations. Their gas‐phase ionization energies and electron affinities were calculated based on their optimized structures and were compared with experimental (cyclic and square‐wave) voltammetry data. Electrochemical oxidation was performed in MeCN at room temperature and in liquid sulfur dioxide at lower temperatures. All of the anions show a very high resistance to the onset of oxidation (2.15–2.85 V versus Fc^0/+), with only a minor dependence of the oxidation potential on the different halogen substituents. In contrast, the reduction potentials in MeCN are strongly substituent dependent (?1.93 to ?3.32 V versus Fc^0/+). The calculated ionization energies and electron affinities correlate well with the experimental redox potentials, which provide important verification of the thermodynamic validity of the mostly irreversible redox processes that are observed for this series. The large electrochemical windows that are afforded by these anions indicate their suitability for electrochemical applications, for example, as supporting electrolytes.     

Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

The performance of 18 density functional approximations has been tested for a very challenging task, the calculations of rate constants for radical‐molecule reactions in aqueous solution. Despite of the many difficulties involved in such an enterprise, six of them provide high quality results, and are recommended to that purpose. They are LC‐ωPBE, M06‐2X, BMK, B2PLYP, M05‐2X, and MN12SX, in that order. This trend was obtained using experimental data as reference. The other relevant aspects used in this benchmark are: (i) the SMD model for mimicking the solvent; (ii) the conventional transition state, the zero‐curvature tunneling correction, and the limit imposed by diffusion for the calculation of the rate constants. Even though changing any of these aspects might alter the trend in performance, at least, when using them, the aforementioned functionals can be successfully used to obtain high quality kinetic data for the kind of reactions investigated in this work. © 2014 Wiley Periodicals, Inc.