Effect of functionalization and boron and nitrogen substitution on some properties of carbon nanotubes

Molecular orbital calculations of the ionization potential of single wall carbon nanotubes having donor NH₂ and acceptor NO₂ groups bonded to the side walls and ends and boron and nitrogen substituted for carbon show substantial increases in ionization potential compared to carbon nanotubes with no functional groups and no carbon substitutions. The presence of a carbon vacancy on the side wall also causes a substantial increase in the ionization potential. The effect of tube length on the ionization energy is also calculated. The calculations also suggest that at appropriate levels of boron and nitrogen doping the armchair carbon nanotubes could be high temperature organic ferromagnetic materials.     

虚拟企业中的知识扩散与技术创新

采用知识链方法对虚拟企业的技术和知识扩散与创新的方式和途径进行了初步探索，将虚拟企业中知识扩散方式分为传播扩散型、培养指导型和互动创造型三类模式；同时，认为信任机制是实现虚拟企业中成员企业知识特别是隐形知识的交流与共享的前提，是实现技术和知识创新的基础。     

流体势与油气运聚规律研究——以孤东地区为例

流体势是地下流体所有能的综合表现,不同的流体(如油、气、水)在各自的势场作用下,有各自的势场分布规律运动.通过研究地下流体势空间分布模式,可确定盆地流体系统构成,提高对油气运移规律的认识,明确预测有利油气聚集区,提高钻探成功率.研究表明,孤东地区地下流体势类型分为高势区、低势区,高势区分布与活跃生油洼陷分布一致,是孤东地区油气成藏的主要烃源区和动力源区.低势区与目前的油气田吻合较好.由此可依据流体低势区来预测新的油气聚集部位.      

Modelling of Al2O3 Powder Compaction with Hot Pressing in a Rigid Die

Computer modelling of hot pressing is provided. Kinetics are described for compaction during hot pressing in a rigid die, and the change in density distribution, irreversible solid phase strain accumulation, and equivalent stresses are studied by means of the finite element method. Shrinkage during the preparation of complex-shaped articles by hot pressing pure Al₂O₃ powder in a graphite die without a protective atmosphere and the physicomechanical properties of the finished article are studied. Calculated and experimental results agree satisfactorily.     

Streaming potential measurements on stainless steels surfaces: evidence of a gel-like layer at the steel/electrolyte interface

Electric charges at the surface of a passive stainless steel are generally considered as concentrated either in the passive film itself, or at the metal/passive film interface, or in the electrical double layer at the film solution interface. Rest potential time dependence after immersion of a passive surface in aqueous electrolytes suggests however that slow processes occur in the onset of the surface charge. Specific experiments, such as streaming potential measurements and electrochemical impedance spectroscopy in a thin electrolyte cell, were carried out for understanding better this phenomenon. An AISI 304 type austenitic stainless steel with polished or bright annealed surface finishes was immersed in NaCl aqueous solutions with various pH and chloride concentrations. The streaming potential time evolution shows two steps: a first rapid one (∼2 min) is attributed to the onset of the surface charge. The second step is much slower (approximately several hours) and possibly due to an interphase layer between the passive film and the solution. Following this idea, the whole kinetics is controlled by cation migration across the interphase when the pH is larger than the isoelectric pH (pH_iep), while chloride ions are incorporated in the interphase when pH < pH_iep. Impedance measurements allow determining both the kinetics of charge transport and the thin cell conductivity. When glass is used as reference material for the cell walls instead of stainless steel, the Nyquist plots show a high-frequency response. For stainless steel cell walls, a low-frequency response is observed, attributed to a slow charge reorganisation inside the interphase layer. The charge distribution at metal/electrolyte interface is discussed in terms of a gel-like layer which possibly takes place at the passive film/electrolyte interface.     

Electrochemical chlorination of azulene derivatives: Insight into the mechanism of anodic oxidative chlorination

The cyclic voltammetry behavior of a series of five 1-substituted azulenes has been investigated as well as the electrochemical chlorination of these compounds. In the case of azulene compounds containing electron withdrawing groups which have higher oxidation potentials than that of the chloride ion, the electrochemical chlorination led usually to 3-chloro derivatives. The electrochemical chlorination fails for azulenes with lower oxidation potentials. Additionally some polyhalogenated compounds were obtained by controlled potential electrolyses. The paper also discusses the reaction mechanism of the electrochemical halogenation of 1-substituted azulenes.     

硬质合金与铁基复合材料热等静压扩散连接

以烧结结态硬质合金和粉末态铁基复合材料为连接对象，研究了两种材料的热等静压扩攻连接工艺，获得了直接连接接头和加镍作中间过渡层的间接连接接头，考察了接头的结合界面形貌，界面的元素扩散和界面结合强度。     

Cr/SiO_2界面还原反应研究

利用俄歇电子能谱研究了Cr／SiO2薄膜在热处理过程中的界面扩散反应机理、界面反应动力学过程及界面反应产物。研究结果表明，Cr／SiO2体系的界面还原反应主要是Cr与SiO2的反应，其还原反应产物是CrSix和Cr2O3物种。界面还原反应的速度与反应时间的平方根成正比，其界面还原反应过程受Cr向SiO2层的扩散过程所控制，界面还原反应的表观活化能为72．5kJ／mol（约0．75eV）。     

Homology modelling of annexin I: implicit solvation improves side-chain prediction and combination of evaluation criteria allows recognition of different types of conformational error

Annexin I homology models were built from the annexin V crystalstructure. Three methods for side-chain prediction were testedbased on molecular mechanics conformational search, the useof a rotamer database, or a combination of these two methods.We showed that rotamer-based methods were more efficient andthat molecular mechanics energy minimizations, prior to rotamerselection, did not afford clearly improved predictions. Modelsbuilt in vacuo and with an implicit solvation term were comparedwith the annexin I crystal structure which became availableduring the course of this study. The analysis of solvation energies,root mean square deviations, Xi angles and hydrogen bonds showedthat models built with implicit solvation were of better quality.In annexin V, repeat III displays A-B and D-E loop conformationsquite different from other repeats. Since the sequence differencessuggest that repeat III in annexin I might present a conformationsimilar to other repeats, two annexin I models with differentrepeat III conformations were built and compared to determinewhether the correct conformation could have been predicted.We show that using a combination of evaluation criteria, itis possible to discriminate unequivocally between the nativeand the incorrect fold, stressing that only one criterion shouldnot be used to evaluate protein structures.     

超高强度钢CF裂纹扩展的超载效应 Ⅰ．定量模型及预测

将Ｗｉｌｌｅｎｂｏｒｇ的超载残余应力场模型与裂尖形变动力学、裂尖表面析氢反应电化学动力学以及裂尖材料内部氢的扩散动力学和热力学相结合，建立了氢脆腐蚀疲劳裂纹扩展（ＣＦＣＧ）超载效应的定量描述模型，给出了超载对裂尖表面析氢电化学反应及裂尖氢扩展影响的一系列判据和表达式．用上述模型进行的预测表明，对于超高强度钢，当两次超载周次之间裂纹扩展长度ａｄ远小于超载塑性区尺寸ｒｐＯＬ与恒载塑性区尺寸ｒｐＣＬＡ之差，即ａｄ＜＜ｒｐＯＬ－ｒｐＣＬＡ时，ＣＦＣＧ会发生比空气疲劳还强烈的超载迟滞效应．而当ａｄ＞ｒｐＯＬ－ｒｐＣＬＡ时，可能会发生超载加速效应．这种预测在后文中由试验的宏观规律与断口特征得到充分验证．