Synthesis of o-phenylphenol from cyclohexanone over platinum supported on calcined Mg/Al hydrotalcite

A kinetic model is proposed to account for the effect of oxygen during catalyst premodification on the rate and enantioselectivity in hydrogenation of methyl pyruvate over cinchonidine modified platinum catalysts.This revised version was published online in December 2005 with corrections to the Cover Date.     

Propagation of the Wigner distribution function for partially coherent nonparaxial beams

On the basis of the Rayleigh-Sommerfeld diffraction integral, a closed-form propagation expression for the Wigner distribution function of partially coherent nonparaxial beams in free space is derived for what is to our knowledge the first time. The propagation of spatially fully coherent nonparaxial beams is treated as a special case of our general result. Application of the result is illustrated with the nonparaxial propagation of partially coherent anisotropic Gaussian-Schell-model beams and TEM11-mode Hermite-Gaussian beams.     

High-throughput prediction of blood-brain partitioning: a thermodynamic approach

A high-throughput in silico screening tool for potentially CNS active compounds was developed on the basis of the correlation of solvation free energies and blood-brain partitioning (log(cbrain/cblood) = log BB) data available from experimental sources. Utilizing a thermodynamic approach, solvation free energies were calculated by the fast and efficient generalized Born/surface area continuum solvation model, which enabled us to evaluate more than 10 compounds/min. Our training set involved a structurally diverse set of 55 compounds and yielded a function of log BB = 0.035Gsolv + 0.2592 (r = 0.85, standard error 0.37). Calculation of solvation free energies for 8700 CNS active compounds (CIPSLINE database) revealed that Gsolv is higher than -50 kJ/mol for the 96% of these compounds which can be used as suitable criteria for the identification of compounds preferable for CNS penetration.     

On the embedding of some linear spaces in finite projective planes

The problem of embedding of linear spaces in finite projective planes has been examined by several authors ([1], [2], [3], [4], [5], [6]). In particular, it has been proved in [1] that a linear space which is the complement of a projective or affine subplane of order m is embeddable in a unique way in a projective plane of order n. In this article, we give a generalization of this result by embedding linear spaces in a finite projective plane of order n, which are complements of certain regularA-affine linear spaces with respect to a finite projective plane.     

B2C(1A1)和BC2(2A′)的结构与解析势能函数

采用单双取代的二次组态相互作用方法，分别选用6-311++G(d,p)和6-311G(df,pd)基组，对B₂C和BC₂分子的结构进行了优化，得到这两个分子的基态结构为C_2v和C_s，基态电子状态为¹A₁和²A′，同时还得到了它们的平衡几何结构、离解能、谐振频率和力常数. 关键词： 碳化硼 Murrell-Sorbie函数 谐振频率 势能函数     

Co掺杂对ZnO薄膜结构和性能的影响

采用PVA溶胶-凝胶方法，在玻璃衬底上制备了Zn_1-xCo_xO薄膜，利用X射线衍射仪(XRD)研究了不同Co含量对其微结构的影响.采用振动样品磁强计(VSM)测量了Zn_0.88Co_0.12O样品室温下的磁性.采用荧光光谱仪研究了Zn_1-xCo_xO样品室温下的发光特性，分析掺杂含量对其发光性能的影响，发现随着掺杂含量的增加，蓝光发光峰有一定的红移现象. 关键词： PVA方法 ZnO 掺杂     

二维孔隙裂隙双重介质逾渗规律研究

在孔隙介质逾渗理论的基础上，将另外一个非常重要的渗透通道——裂隙引入到介质的逾渗研究中，提出了更为普遍的孔隙裂隙双重介质的逾渗研究方法.通过对二维平面孔隙裂隙双重介质的数值计算，得到了孔隙裂隙双重介质三个重要参数：孔隙率，裂隙分形维数、裂隙数量分布初值与逾渗概率的关系，给出了孔隙裂隙双重介质逾渗阈值的数学表达式，揭示了孔隙裂隙双重介质的逾渗规律. 关键词： 孔隙 裂隙 双重介质 逾渗 逾渗阈值     

反射型磁光多层膜隔离器的频率响应及宽容性研究

通过传输矩阵法分析了材料介电常数的变化对于单缺陷结构的磁光多层膜隔离器性能的响，并提出了一种多缺陷结构的磁光多层膜结构.同单缺陷结构相比，多缺陷结构的旋转角的频谱响应带宽有很大增加，对于材料介电常数变化的宽容性得到了一个数量级的提高.同时这种多缺陷的结构对于膜层厚度的变化和入射角度也有很好的宽容性. 关键词： 光隔离器 磁光效应 一维光子晶体     

非线性演化方程孤立波的同伦分析法求解

利用同伦分析法求解了Burgers方程，得到了其扭结形孤立波的近似解析解，该解非常接近于相应的精确解.结果表明，同伦分析法可用来求解非线性演化方程的孤立波解.同时，也对所用方法进行了一定扩展，得到了Kadomtsev-Petviashvili(KP)方程的钟形孤立子解.经过扩展后的方法能够更方便地用于求解更多非线性演化方程的高精度近似解析解. 关键词： Burgers方程 同伦分析法 KP方程 孤立波解     

基于多元局部多项式方法的混沌时间序列预测

根据Takens定理，把混沌时间序列构造为一组序列对，然后用多元局部多项式方法来预测其序列.这种核估计方法可以结合局域法与全局法的优点，使得预测的精度更高.仿真结果表明，该方法非常有效.