台阶状面形的投影栅线法测量技术

采用光栅投影式三维轮廓术测量物体三维形貌时，当物体是台阶状物体时，物体表面的光栅条纹有阴影，导致后面的叠相还原过程无法进行。为了解决这一问题，将被测物体放在精密的旋转平台上。通过2次成像后，对2幅图像进行图像拼接，得到清晰的被光栅调制的物体图像。在图像拼接时，引入区域黑白对比度概念，区域的黑白对比度最大位置就是黑白区域的分界线。从而精确确定中间块2个边界的位置,然后进行图像拼接。最后采用双频光栅的傅里叶变换轮廓术来实现物体的三维形貌重建。结果表明：本方法简单、精度高，可以成功解决投影时具有阴影物体的三维形貌重建问题。     

New uniqueness results for fractional differential equations

We develop the Krasnoselskii–Krein type of uniqueness theorem for an initial value problem of the Riemann–Liouville type fractional differential equation which involves a function of the form f?(t,?x(t),?D ^q?1 x(t)), for 1<q<2 and establish the convergence of successive approximations. We prove a few other uniqueness theorems.     

部分滑移边界条件下自由液面流动问题研究

数值方法进行相关问题的研究就以圆柱形储液罐为例, 考虑部分滑移边界条件, 对所得的高 度非线性微分方程进行了数值求解, 讨论了贮液腔体内液面接触线和液体高度线, 及部分滑 移条件对流体层微观半径的影响; 所得结论对自由液面晃动问题数值研究中的边界条件处理 有参考意义.     

Energy partitioning scheme based on self-consistent method for subsystems: populational space approach

The refinement of the previously proposed energy partitioning scheme, self-consistent charge and configuration method for subsystems (Korchowiec and Uchimaru, J Chem Phys 2000, 112, 1623), is proposed. Our new realization takes rigorously into account all the interactions between subsystems and guarantees proper symmetry of the intermediate wavefunctions. In addition, the scheme is supplemented with natural orbitals for chemical valence to trace the charge reorganization during polarization and charge transfer steps. The water dimer and ammonia borane are used to illustrate the proposed formalism.     

On a new quasi‐linearization method for systems of nonlinear boundary value problems

We propose a new quasi‐linearization technique for solving systems of nonlinear equations. The method finds recursive formulae for higher order deformation equations which are then solved using the Chebyshev spectral collocation method. The implementation of the method is demonstrated by solving the coupled nonlinear equations that govern the injection of a non‐Newtonian fluid through the sides of a vertical channel. The equations are also solved numerically and comparison made with the results in the literature. The linearization method is found to be computationally efficient and accurate with a rapidly convergent series solution. Copyright © 2011 John Wiley & Sons, Ltd.     

Projected gradient trust-region method for solving nonlinear systems with convex constraints

In this paper, a projected gradient trust region algorithm for solving nonlinear equality systems with convex constraints is considered. The global convergence results are developed in a very general setting of computing trial directions by this method combining with the line search technique. Close to the solution set this method is locally Q-superlinearly convergent under an error bound assumption which is much weaker than the standard nonsingularity condition.     

Uncertainty relation of successive measurements based on Wigner–Yanase skew information

Wigner-Yanase skew information could quantify the quantum uncertainty of the observables that are not commuting with a conserved quantity.We present the uncertainty principle for two successive projective measurements in terms of Wigner-Yanase skew information based on a single quantum system.It could capture the incompatibility of the observables,i.e.the lower bound can be nontrivial for the observables that are incompatible with the state of the quanaim system.Furthermore,the lower bound is also constrained by the quantum Fisher information.In addition,we find the complementarity relation between the uncertainties of the observable which operated on the quantum state and the other observable that performed on the post-measured quantum state and the uncertainties formed by the non-degenerate quantum observables performed on the quantum state,respectively.     

连续离子层吸附反应沉积后硫化法制备柔性铜锌锡硫薄膜太阳电池

在柔性钼箔衬底上采用连续离子层吸附反应法(successive ionic layer absorption and reaction)制备ZnS/Cu2SnSx叠层结构的预制层薄膜,预制层薄膜在蒸发硫气氛、550 C温度条件下进行退火得到Cu2ZnSnS4吸收层.分别采用EDS,XRD,Raman,SEM表征吸收层薄膜的成分、物相和表面形貌.结果表明,退火后薄膜结晶质量良好,表面形貌致密.用在普通钠钙玻璃上采用相同工艺制备的CZTS薄膜表征薄膜的光学和电学性能,表明退火后薄膜带隙宽度为1.49 eV,在可见光区光吸收系数大于104cm 1,载流子浓度与电阻率均满足薄膜太阳电池器件对吸收层的要求.用上述柔性衬底上的吸收层制备Mo foil/CZTS/CdS/i-ZnO/ZnO:Al/Ag结构的薄膜太阳电池得到2.42%的效率,是目前报道柔性CZTS太阳电池最高效率.     

Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin‐polarized wave functions

Spin‐projected spin polarized Møller–Plesset and spin polarized coupled clusters calculations have been made to estimate the cyclobutadiene automerization, the ethylene torsion barriers in their ground state, and the gap between the singlet and triplet states of ethylene. The results have been obtained optimizing the geometries at MP4 and/or CCSD levels, by an extensive Gaussian basis set. A comparative analysis with more complex calculations, up to MP5 and CCSDTQP, together with others from the literature, have also been made, showing the efficacy of using spin‐polarized wave functions as a reference wave function for Møller–Plesset and coupled clusters calculations, in such problems. © 2014 Wiley Periodicals, Inc.     

Adsorption Mechanism of Acetylene Hydrogenation

First‐principles calculations are carried out to examine the adsorption of acetylene over the Pd (111) surface. A hydrogen adsorption system is initially investigated to confirm the reliability of the selected calculation method. Adsorption energies, Mulliken‐populations, overlap populations, charge density, and projected density of states (PDOS) are then calculated in the optimised acetylene adsorption system. Results show that C₂H₂ molecule tends to adsorb through the threefold parallel‐bridge configuration that is computed to be the most stable. In this structure, the distance of the C? H bond is calculated to be 1.09 Å, and the C‐C‐H bond angle is 128°. The distance of the C? C bond in acetylene is 1.36 Å, increasing from 1.21 Å in the gas phase. Moreover, the C? C bond overlap population decreases from 1.98 to 1.38, revealing that the carbon configuration in C₂H₂ rehybridises from sp to sp² and beyond. The obtained results are compared with available experimental studies on acetylene hydrogenation on single‐metal surfaces. The PDOS study indicates that a carbonaceous layer may generate on the metal surface during acetylene adsorption. The carbonaceous layer can affect the adsorption and reaction of acetylene, thereby inactivating the metal surface. Our experiments also show that Pd exhibits high catalytic activity.