An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

Staining of poly(ethylene terephthalate) by ruthenium tetroxide

The staining of poly(ethylene terephthalate) (PET) by ruthenium tetroxide (RuO₄) is used to obtain a contrast at the crystalline lamellar scale in transmission electron microscopy. This paper demonstrates the efficiency of this technique conducted in vapor phase on ultracut bulk samples. Advantages of this method against other contrast enhancing techniques and the parameters of staining are discussed. The depth of attack is measured and is shown to be limited by a crosslinking process. The chemical mechanisms are investigated by grazing infrared spectroscopy and involve the oxidation of the aliphatic moeities of PET.     

三网互联的几个关键技术

对三网互联的几个关键技术进行分析与研究，介绍利用IP技术解决有线电视网地址选择问题，探讨怎样将ATM技术与IP技术相互融合，使真正的信息高速公路成为现实，阐述利用H．323标准全面解决视频网络方案。     

宽带业务发展与"撒手锏"、"产业链"的关系

重点论述下一代网络(NGN)、下一代宽带无线(NGBW)及3G演进中的宽带业务发展与“撒手锏”、“产业链”及持续创新与发展的关系。     

芴酮在合成功能高分子方面的应用

介绍了由芴酮合成的双酚芴在高分子材料方面的应用，尤其是在环氧树脂、聚碳酸酯、有机玻璃方面，与双酚A相比，用双酚芴改性的高分子材料具更高的耐热性及透明性。     

草酸钙在硫酸软骨素自组装膜上周期沉淀的研究

利用硫酸软骨素(chondroitin sulfate，CS)在云母基底上通过浇铸法制备的自组装膜为基底，诱导草酸钙在其上的凝集生长。发现当硫酸软骨素的浓度为1．Omg／ml时在该膜体系中可形成规整的周期性草酸钙环状沉淀。这种有序的环状结构可能是耗散结构的一种具体表现形式。利用原子力显微镜(atomic forcemicroscope，AFM)和傅立叶红外光谱仪对这种结构进行了表征，实验结果显示合适浓度下形成的CS膜在一定程度上可以抑制草酸钙的凝集结晶，表明高分子基质与无机离子间强烈的相互作用对无机盐的成核结晶有显著影响，为探讨结石的形成与抑制提供了一定的实验依据。     

Wear and Creep Characteristics of a Carbon‐Derived Si3N4/SiC Micro/Nanocomposite

In the presented work some properties of a recently developed Si₃N₄/SiC micro/nanocomposite have been investigated. The material was tested using a pin on disc configuration. Under unlubricated sliding conditions using Si₃N₄ pin at 50 % humidity, the friction coefficient was in the range of 0,6 ‐ 0,7. The reduction of humidity resulted in a lower coefficient of friction, in vacuum the coefficient of friction had a value of about 0,6. The wear resistance in vacuum was significantly lower then that in air. The wear patterns on the Si₃N₄+SiC disc revealed that mechanical fracture was the wear controlling mechanism. Creep tests were realized in four point bending configuration in the temperature interval 1200‐1400 °C at stresses 50,100 and 150 MPa and the minimal creep deformation rate was established for each stress level. The activation energy, established from the minimal creep deformation had a value of about 360 kJ/mol and the stress exponent values were in the range of 0.8‐1.28. From the achieved stress exponents it can be assumed that under the studied load/temperature conditions the diffusion creep was the most probable creep controlling mechanism.     

哈得4联合站技术改造

位于塔克拉玛干大沙漠腹地的哈得4油田,2004年成为全国最大的沙漠油田,2005年产量达到200×104t。在对联合站存在问题逐一分析的基础上,提出了技术改造的措施。现场采集的运行数据表明技术改造效果明显,增强了流程可靠性,提高了自动化水平,降低了能耗。     

LD抽运免调试谐振腔被动调Q的固体激光器

将免调试谐振腔应用于二极管抽运固体激光器 ,采用Cr4 + ∶YAG晶体被动调Q ,准连续二极管侧向非均匀抽运Nd∶YAG激光棒 ,传导冷却 ,KTP腔外倍频 ,具有结构紧凑、抗失调能力强的特点。获得了远场近似平顶高斯分布的激光输出 ,输出波长 0 5 3μm ,能量 5 2 2mJ pulse ,稳定性 0 5 % ,电 光转换效率 3 4 % ,脉宽～ 6ns,重复频率 10～ 4 0Hz,发散角 2 8mrad。     

微机械可调谐滤波器的研制

利用 Ga As/Al Ga As分布反馈 Bragg反射镜在 Ga As衬底上制作了一个微机械的调谐滤波器 .该器件在 7V调谐电压下调谐范围达28nm