Slow positron beam study of corrosion-related defects in pure iron

Corrosion-related defects of pure iron were investigated by measuring Doppler broadening energy spectra (DBES) of positron annihilation and positron annihilation lifetime (PAL). Defect profiles of the S-parameter from DBES as a function of positron incident energy up to 30 keV (i.e. ∼1 μm depth) were analyzed. The DBES data show that S-parameter increases as a function of positron incident energy (mean depth) after corrosion, and the increase in the S-parameter is larger near the surface than in the bulk due to corrosion. Furthermore, information on defect size from PAL data as a function of positron incident energy up to 10 keV (i.e. ∼0.2 μm depth) was analyzed. In the two-state trapping model, the lifetime τ₂ = 500 ps is ascribed to annihilation of positrons in voids with a size of the order of nanometer. τ₁, which decreases with depth from the surface to the bulk, is ascribed to the annihilation of positrons in dislocations and three-dimensional vacancy clusters. The corroded samples show a significant increase in τ₁ and the intensity I₂, and near the surface the corroded iron introduces both voids and large-size three-dimensional vacancy clusters. The size of vacancy clusters decreases with depth.     

Structure, reactivity, and application of some triketone derivatives

The major tautomer of several triketone derivatives in organic and aqueous solutions has been determined. Their solvent- and base-sensitive properties have been applied in the design of a polarity-sensitive fluorescent probe and an acidichromic colorant, respectively. The regioselective acetylation and methylation of 2-acyldimedone, 3-acyl-4-hydroxycoumarin, and 2-acyl-1,3-indandione have also been investigated. The results indicated that acetylation and methylation of the first two occurred specifically at endocyclic enolic oxygens, whereas for the latter they occurred at exocyclic enolic oxygen.     

一类不确定混沌系统的观测器同步

基于降维观测器的方法实现了一类具有外部扰动的混沌系统的同步. 无需知道系统外部扰动项的任何信息，就可对驱动系统设计基于降维观测器的响应系统，从而实现了混沌系统的同步. 数值仿真表明该方法是有效的. 关键词： 混沌同步 混沌系统 观测器     

血卟啉衍生物（photofrin Ⅱ）对DNA的光敏损伤...：^31P核磁共振波谱的研究

本文用~(31)P核磁共振技术研究在光敏药物Photofrin Ⅱ作用下,DNA分子光敏损伤过程中的构象变化,损伤程度以及该药物与DNA分子可能的结合方式。     

Evaluation of Commodity Trading Advisors using fixed and variable and benchmark models

This paper examines the performance of Commodity Trading Advisors (CTAs) using fixed and variable benchmarking models. In order to avoid the troublesome passive and active commodity and managed futures benchmarks (indices) when examining the performance of CTAs, we innovate by using data envelopment analysis (DEA). Because this alternative class has non-linear returns due to long/short positions, and derivatives (i.e., dynamic trading strategies), DEA can alleviate the problems usually associated with these indices. The effectiveness of using benchmarking models in a DEA setting will provide investors with an alternative technique in assessing the performance and identifying efficient CTAs.     

Optical spectroscopy of Yb/Er codoped NaY(WO4)2 crystal

Erbium and ytterbium codoped double tungstates NaY(WO₄)₂ crystals were prepared by using Czochralski (CZ) pulling method. The absorption spectra in the region 290-2000 nm have been recorded at room temperature. The Judd-Ofelt theory was applied to the measured values of absorption line strengths to evaluate the spontaneous emission probabilities and stimulated emission cross sections of Er³⁺ ions in NaY(WO₄)₂ crystals. Intensive green and red lights were measured when the sample were pumped by a 974 nm laser diode (LD), especially, the intensities of green upconversion luminescence are very strong. The mechanism of energy transfer from Yb³⁺ to Er³⁺ ions was analyzed. Energy transfer and nonradiative relaxation played an important role in the upconversion process. Photoexcited luminescence experiments are also fulfilled to help analyzing the transit processes of the energy levels.     

Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene

The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that the transformation from methylnitrene to methylenimine would be very easy. This accountes for the experimental fact that one couldn' t find the methylnitrene, but only obtained the methylenimine in the pyrolysis of methyl azide. The mode-selective study reveals the reaction coordinates (IRC) of isomerization and dehydrogenation of methylnitrene are associated with the molecular deformation mode of 1191 cm-1 and the methyl group unsymmetrical stretch mode, respectively. The coupling between normal coordinates is favourable to select the reaction channel of isomerization.     

An inverse radiative transfer problem of simultaneously estimating profiles of temperature and radiative parameters from boundary intensity and temperature measurements

A parallel-plane space filled with absorbing, emitting, isotropically scattering, gray medium is studied in this paper. The boundary intensity and boundary temperature profiles are calculated for the inverse analysis. For the simultaneous estimation of temperature, absorption and scattering coefficient profiles in the medium, the sum of residuals of boundary intensity and temperature after being weighted by a balance factor is minimized through using a Newton-type iteration algorithm and the least-squares method. To avoid over-updating for the parameters, the relative updating magnitude during the iteration process is constrained not to be >0.5. It is shown that the boundary intensity measurement alone is not enough to estimate simultaneously the temperature (source) and the radiative properties (both absorption and scattering coefficients) when the measurement data contain sensitive random errors. The boundary temperature measurement can serve as a necessary supplementation to the boundary intensity to make this kind of inverse radiative transfer problem resolvable. It was shown that a compensation relationship between absorption and scattering coefficients makes it difficult to fix them accurately. Parabolic profiles for the three parameters are used to validate the estimation method. When the optical thickness approaches 4.0, the results for the radiative properties are not acceptable, although the result for temperature profile is reasonable. This means the method needs further improvements.     

接枝羧基的有限长碳纳米管电子结构的第一性原理研究

基于局域密度泛函理论，采用第一性原理方法，建立了对(5,5)型和(9,0)型有限长碳纳米管接枝羧基官能团的原子模型，通过计算其电子分布和态密度的变化，讨论羧基官能团对碳纳米管电子结构和电子输运特性的影响. 计算表明，接枝羧基的碳纳米管,其电子结构明显改变，其费米能级上的电子态密度下降；最高占据轨道上的非定域程度减弱,致使电子输运性能呈下降趋势. 关键词： 碳纳米管 密度泛函理论 电子结构     

钐(Ⅱ)类卡宾CH_3SmCH_2X(X=Cl、Br和Ⅰ)促进乙烯环丙烷化反应途径的理论研究(英文)

用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明：CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。