锡苯和铅苯二聚反应的理论研究

采用密度泛函理论B3LYP方法,研究了锡苯和铅苯的[2+2],[4+2]及[4+4]二聚反应的微观机理和势能剖面,考察了Sn(Pb)原子上的2,4,6-三甲基苯基(Mes)取代基对反应势能剖面的影响.研究结果表明,所有反应均为协同过程,且大多数情况下,2个C—Sn(Pb)键同步形成.[2+2]和[4+2]反应在热力学和动力学上均比相应的[4+4]反应容易进行,而[4+2]反应在动力学上比相应的[2+2]反应有利.Sn(Pb)原子上的Mes取代基在热力学和动力学上均不利于反应的进行.铅苯的动力学稳定性与锡苯相当,但其热力学稳定性高于锡苯.     

焦炉上升管内壁结焦炭层的光谱学分析及结焦机理研究

以焦炉上升管内壁结焦炭层块为研究对象，采用X射线荧光光谱仪（XRF）、X射线衍射仪（XRD）、傅里叶红外光谱仪（FTIR）和激光共聚焦拉曼光谱仪（Raman）对结焦炭层的元素组成，以及各结焦炭层的矿物组成、组成结构和分子结构进行测试。分析从结焦炭层块外表面向内表面过渡的各结焦炭层的差异性，揭示焦炉上升管内壁结焦机理。结果表明焦炉上升管内粉尘中Fe，S和Cr极易催化荒煤气中蒽、萘等稠环芳烃化合物成炭，在焦炉上升管内壁形成炭颗粒沉积，为焦油凝结挂壁提供载体，在荒煤气温度降至结焦温度时易结焦积碳。结焦炭层均含有芳香层结构，随着结焦炭层从外表面向内表面过渡，各结焦炭层的面层间距(d₀₀₂)逐渐降低、层片直径(L_a)先降低后增加、层片堆砌高度(Lc)和芳香层数(N)先稳定后增加。结焦炭层石墨化过程是由结焦炭层内表面向外表面进行，主要包括其片层外缘的羧基和部分C-O结构的降解剥离，从而形成高度规整的共轭结构。结焦炭层块中C元素是以结晶碳与无定型碳的混合物形式存在。以上研究为解决焦炉上升管内壁结焦及腐蚀问题，提高换热器换热效率，有效回收焦炉荒煤气显热，降低焦化企业能耗提供实验基础和理论依据。     

面向虚拟样机的一种机构运动仿真算法

文中就虚拟样机四连杆机构的运动分析提出一种新的运动仿真算法，在基于场景图的虚拟样机产品模型中实现产品四连杆机构的运动仿真．其算法特点是：利用空间矢量运算原理和四连杆机构特性直接求出四连杆机构从动件的变换矩阵，再通过四连杆机构特征点构造的三角形面积变化求出从动件变换矩阵的偏离角，用偏离角补偿法校正从动件变换矩阵，实现四连杆机构的运动仿真．其算法简单，运算效率高，实现容易．     

搜寻平面机构中虚约束的拆杆组法

本文根据机构的组成原理,提出一种搜寻机构中虚约束的新方法一拆杆组法,用该方法能方便地判断出机构中所含的虚约束,同时能迅速排除含有特定几何条件而实际上并不存在虚约束的机构.     

Comparative studies on the mechanism of uridine phosphorolysis

We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results.     

曲柄滑块刚体导引机构的尺度综合与运动仿真

根据曲柄滑块机构的型式 ,建立了一个含有对心和偏置两种情况在内的 2 0 30 0组的基本尺寸型连杆转角函数的谐波成分数据库。通过模糊识别方法 ,在已建立的数据库中 ,寻找出能够近似实现给定刚体导引的多个曲柄滑块机构基本尺寸型 ;然后计算机构的实际尺寸及安装尺寸参数。文中还给出了综合算例和运动仿真。     

An Integrated Two Phases Approach to Zn2+ Ions Electroreduction on Hg

The following two numerical models have been applied to zinc cations electroreduction in 1 M NaClO₄ water solution: a classical EE model describing the concentration of involved species in solution (semi infinitive diffusion region), an extended EE model describing both: the concentration of involved species in solution and the concentration of metallic zinc inside mercury drop (in limited area of diffusion). In the latter model the inner part of mercury drop and surrounding solution were treated as dynamic interrelated system. Both models were applied to experimental cyclic voltammetric CV data in 1 M NaClO₄, the results compared and discussed. The concentration profiles of all species including metallic zinc inside mercury drop were performed. The presented integrated model is essential for theoretical and analytical aspects of the electrochemistry of mercury soluble metal cations and amalgams.     

Proton conductivity of phosphoric acid derivative of fullerene

The proton conductive property of methano [60] fullerene diphosphoric acid has been investigated under various humidity conditions at the temperature range between 15 and 45 °C. It shows proton conductivity as high as 10⁻² S cm⁻¹ at 25 °C under relative humidity of 95%. Thermal analyses including TG–DTA and thermal desorption mass spectroscopy (TDS) confirm that the compound is thermally stable up to 200 °C. Proton conduction of the compound depends very much on humidity or water content. The logarithmic conductivity at 25 °C is increased linearly with increasing relative humidity. The activation energy (E_a) estimated from the slope of log(σT) vs. 1/T is decreased from 1.08 to 0.52 eV, as the relative humidity is increased from 40% to 75%. The humidity dependence of conductivity is discussed in the light of the observed hydration isotherm.     

我国信贷资本市场运作分析

资本市场是市场经济的产物。我国的信贷资本市场是整个资本市场的重要组成部分，它运作的好坏，机制是否健全、灵活、高效，不仅决定着信贷资本的供求双方资本的质量和数量，而又在某种意义上也对国家的金融风险和经济安全产生巨大影响。     

改进型磁绝缘线振荡器的设计和数值模拟

 综合两种现有磁绝缘线振荡器的优点，对器件进行改进，将双渐变结构、轭流片和阻抗渐变三种增大功率的机制综合考虑，利用二维半全电磁PIC程序进行数值模拟，设计了一种新的改进型磁绝缘线振荡器，当外加电压为550kV，电流为35kA左右时，在L波段获得了6GW的峰值输出功率。