CH2F自由基与HNCO反应机理的理论研究

采用密度泛函理论的B3LYP方法,在6-311 G(d,p)基组水平上研究了CH2F自由基与HNCO的微观反应机理,优化了反应过程中的反应物、中间体、过渡态和产物的几何构型,通过振动分析验证了所有可能的过渡态;并且还在QCISD(T)/6- 311 G**//B3LYP/6-311 G(d,p)机组水平上计算了相应单点能．找到了CH2F自由基与HNCO反应的7条可行的反应通道,对结果的分析表明,CH2F HNCO→TS8→IM5→TS9→IM4通道的控制步骤活化能最低,是该反应的主要通道．     

Cooperative dynamics of snowdrift game on spatial distance-dependent small-world networks

We investigate the evolution of cooperative behaviors of small-world networking agents in a snowdrift game mode, where two agents (nodes) are connected with probability depending on their spatial Euclidean lattice distance in the power-law form controlled by an exponent α. Extensive numerical simulations indicate that the game dynamics crucially depends on the spatial topological structure of underlying networks with different values of the exponent α. Especially, in the distance-independent case of α=0, the small-world connectivity pattern contributes to an enhancement of cooperation compared with that in regular lattices, even for the case of having a high cost-to-benefit ratio r. However, with the increment of α>0, when r≥0.4, the spatial distance-dependent small-world (SDSW) structure tends to inhibit the evolution of cooperation in the snowdrift game.     

数字无透镜傅里叶变换全息术中非傍轴及离焦像差的校正

对数字无透镜傅里叶变换全息图直接采用逆傅里叶变换进行物场的数值重建时.需要满足两个条件:第一,全息图的记录过程必须满足傍轴近似条件,否则再现过程中会产生非傍轴像差;第二,记录全息图时物平面与参考点光源到全息图记录平面的距离必须相等,否则再现过程中会产生离焦像差.理论分析了非傍轴及离焦记录条件下数字无透镜傅里叶变换全息图的灰度分布特点,并提出了相应的非傍轴及离焦像差的数值校正方法.根据实际的非傍轴或离焦记录情况.分别给所记录的数字全息图灰度分布矩阵乘以适当的非傍轴或离焦校正因子,以消除灰度矩阵中非傍轴或离焦因素的影响.然后再对校正后的伞息图灰度矩阵做逆傅里叶变换处理.即可得到准确的数字再现像.实验结果表明.该数值重建方法能够有效地消除无透镜傅里叶变换全息术中数字再现像的非傍轴像差及离焦像差,提高再现像的质量.     

InGaP/GaAs heterojunction bipolar transistor grown by solid-source molecular beam epitaxy with a GaP decomposition source

Lattice-matched InGaP epilayers on GaAs (001) and InGaP/GaAs heterojunction bipolar transistors (HBTs) were successfully grown by solid-source molecular beam epitaxy (SSMBE) with a GaP decomposition source. A 3 μm thick InGaP epilayer shows that low temperature photoluminescence (PL) peak energy is as large as 1.998 eV, full width at half maximum (FWHM) is 5.26 meV, which is the smallest ever reported, and X-ray diffraction (XRD) rocking curve linewidth is as narrow as that of GaAs substrate. The electron mobilities at room temperature of nominally undoped InGaP layers obtained by Hall measurements are comparable to similar InGaP epilayer grown by solid-source molecular beam epitaxy (SSMBE) with other sources or other growth techniques. The large area InGaP/GaAs HBTs show very good Dc characteristics.     

A density-functional study on the atomic geometry and adsorption of the Cu(1 0 0) c(2 × 2)/N Surface

In this work we have performed total-energy calculations on the geometric structure and adsorption properties of Cu(1 0 0) c(2 × 2)/N surface by using the density-functional theory and the projector-augmented wave method. It is concluded that nitrogen atom was adsorbed on a FFH site with a vertical distance of 0.2 Å towards from surface Cu layer. The bond length of the shortest Cu-N bonding is calculated to be 1.83 Å. Geometry optimization calculations exclude out the possibilities of adsorbate induced reconstruction mode suggested by Driver and Woodruff and the atop structural model. The calculated workfunction for this absorbate-adsorbent system is 4.63 eV which is quite close to that of a clean Cu(1 0 0) surface. The total-energy calculations showed that the average adsorption energy per nitrogen in the case of Cu(1 0 0) c(2 × 2)-N is about 4.88 eV with respect to an isolated N atom. The absorption of nitrogen on Cu(1 0 0) surface yields the hybridization between surface Cu atoms and N, and generates the localized surface states at −1.0 eV relative to Fermi energy E_F. The stretch mode of the adsorbed nitrogen at FFH site is about 30.8 meV. The present study provides a strong criterion to account for the local surface geometry in Cu(1 0 0) c(2 × 2)/N surface.     

Global regularity for d-dimensional micropolar equations with fractional dissipation

This paper is devoted to the global in time existence of classical solutions to the d-Dimensional (dD) micropolar equations with fractional dissipation. Micropolar equations model a class of fluids with nonsymmetric stress tensor such as fluids consisting of particles suspended in a viscous medium. It remains unknown whether or not smooth solutions of the classical 3D micropolar equations can develop finite-time singularities. The purpose here is to explore the global regularity of solutions for dD micropolar equations under the smallest amount of dissipation. We establish the global regularity for two important fractional dissipation cases. Direct energy estimates are not sufficient to obtain the desired global a priori bounds in each case. To overcome the difficulties, we employ the Besov space techniques.     

压缩空气管路系统的设计与制作

设计与制作了一种压缩空气管路系统，该系统简易、实用，适用于替代昂贵的高压瓶装Ｎ２，充当电动控制的气动开关的气源。     

Synthesis and characterization of a narrow‐bandgap polymer containing alternating cyclopentadithiophene and diketo‐pyrrolo‐pyrrole units for solar cell applications

We have synthesized a narrow‐bandgap conjugated polymer ( PCTDPP ) containing alternating cyclopentadithiophene (CT) and diketo‐pyrrolo‐pyrrole (DPP) units by Suzuki coupling. This PCTDPP exhibits a low band gap of 1.31 eV and a broad absorption band from 350 to 1000 nm, which allows it to absorb more available photons from sunlight. A bulk heterojunction polymer solar cell incorporating PCTDPP and C₇₀ at a blend ratio of 1:3 exhibited a high short‐circuit current of 10.87 mA/cm² and a power conversion efficiency of 2.27%. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 1669–1675, 2010     

Experimental and Theoretic Study of the Dielectric Properties of Ethanol + Methanol Mixtures

The main objective of this work is to measure the complex permittivity of ethanol + methanol liquid solutions over the full composition range at the temperatures 293, 303 and 313 K by the resonant cavity perturbation method. Dielectric parameters were derived using mixture formulae, and the values of excess permittivity and excess inverse relaxation time were determined using these parameters. By comparing the calculated results to the experiment values it was found that the classical Debye equation needs to be modified to calculate the complex permittivity.