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.     

T-C模型中虚光子过程对光场压缩效应的影响

利用全量子理论,研究非旋波近似下TC模型中受激场的压缩效应.结果表明:非旋波近似下,由于虚光场的影响,Q的演化曲线出现了“小锯齿状”,表现为系统的量子噪声,随着ω和n的增大,量子噪声分别减小和增大,虚光子过程使光场的压缩程度明显加深;研究结果还揭示了原子场耦合系数λ及原子间耦合系数g与光场压缩效应的关系. 关键词： T-C模型 非旋波近似 压缩效应 量子噪声     

聚异丁烯高活性端基含量及相对分子质量测定方法的研究

综合使用核磁，VPO和近红外光谱分析技术对聚异丁烯活性端基含量以及相对分子质量的测定进行了详细研究，分别建立核测定聚异丁烯活性端基含量以及其他烯键含量和近红外光谱快速测量聚异聚丁烯活性端基含量。其他烯键含量和相对分子质量的分析方法。成对t检验结果表明，近红外光谱分析方法测定结果与核磁和VPO方法测定结果之间无显著性差异。     

0.18μm CMOS工艺栅极氧化膜可靠性的衬底和工艺依存性

用斜坡电压法(Voltage Ramp, V-ramp)评价了0.18μm双栅极 CMOS工艺栅极氧化膜击穿电量(Charge to Breakdown, Q_bd)和击穿电压(Voltage to Breakdown, V_bd). 研究结果表明，低压器件(1.8V)的栅极氧化膜(薄氧)p型衬底MOS电容和N型衬底电容的击穿电量值相差较小，而高压器件(3.3V)栅极氧化膜(厚氧)p衬底MOS电容和n衬底MOS电容的击穿电量值相差较大，击穿电压测试值也发现与击穿电量 关键词： 薄氧 可靠性 击穿电压 击穿电量     

位移和速度反馈的数学模型及实现方法

本文提出了位移和速度同时反馈的数学模型 .并给出了位移和速度反馈的实现方法 ,该方法用传统的差动变压器实现了位移和速度的同时反馈     

Surface free energy of CrNx films deposited using closed field unbalanced magnetron sputtering

CrN_x thin films have attracted much attention for semiconductor IC packaging molding dies and forming tools due to their excellent hardness, thermal stability and non-sticking properties (low surface free energy). However, few data has been published on the surface free energy (SFE) of CrN_x films at temperatures in the range 20-170 °C. In this study CrN_x thin films with CrN, Cr(N), Cr₂N (and mixture of these phases) were prepared using closed field unbalanced magnetron sputtering at a wide range of Cr⁺² emission intensity. The contact angles of water, di-iodomethane and ethylene glycol on the coated surfaces were measured at temperatures in the range 20-170 °C using a Dataphysics OCA-20 contact angle analyzer. The surface free energy of the CrN_x films and their components (e.g., dispersion, polar) were calculated using the Owens-Wendt geometric mean approach. The influences of CrN_x film surface roughness and microstructure on the surface free energy were investigated by atomic force microscopy (AFM) and X-ray diffraction (XRD), respectively. The experimental results showed that the lowest total SFE was obtained corresponding to CrN at temperature in 20 °C. This is lower than that of Cr(N), Cr₂N (and mixture of these phases). The total SFE, dispersive SFE and polar SFE of CrN_x films decreased with increasing surface temperature. The film roughness has an obvious effect on the SFE and there is tendency for the SFE to increase with increasing film surface roughness.     

泛函梯度数值计算的一种新方法—正交试验法

本文研究并揭示了L_(2~a)(2~(2~a-1))型正交表行(列)间的递推规律,提出了一种泛函梯度数值计算的新方法——正交试验法,该方法在计算速度和精度上优于直接梯度法;在通用性及节省内存方面优于伴随算子法。     

Microwve inducdd catalytic decomposition of some alberta oil sands and bitumens

The processing of oil sands materials and upgrading of bitumens present a variety of problems for conventional technologies. This article describes a preliminary study of the concept of using microwave induced catalytic techniques to decompose the complex and viscous hydrocarbon compounds contained in these materials to allow efficient extraction of volatile and economically useful organic products such as C₂ and C₃ hydrocarbons. Addition of water to the tar sand material prior to reaction facilitated separation from the sand component as well as promoting the formation of economically very useful, liquid, oxygenated hydrocarbon products.     

Photochemistry of dibenzo-1,4-dioxins: intramolecular rearrangement-reduction through observable 2,2′-biphenylquinones

The photochemistry of dibenzo-1,4-dioxin (7) and 2,3,7,8-tetramethyldibenzo-1,4-dioxin (15) — both of which have the parent ring system of the well-known enrimental contaminant dioxin— has been studied in aqueous solution and in selected organic solvents. It is shown that a novel intramolecular photorearrangement is the major mode of reaction for 7 and the exclusive reaction for 15, giving rise to observable (by UV—Vis spectrophotometry) intermediate 2,2′-biphenylquinones. Subsequent reduction by the organic co-solvent gives rise to 2,2′-biphenols as major or exclusive product. Thus, photolysis of these compounds generates oxidizing agents in the biphenylquinones. Photolysis in the presence of added N_aBH₄ resulted is greatly enhanced yields of biphenols along with more than 90% material balance. These findings have relevance to dioxin photodecomposition, which can be used as a method for its destruction.     

Surface heating and energy transfer in pulsed microwave catalytic systems: A microwave-induced acoustic study

Since the early demonstrations of our concept of pulsed microwave catalysis in chemistry, we have witnessed the coming of age of the technique as an enabling technology in the industrial world, despite the inadequate understanding of the basic mechanisms of how microwaves interact with metallic surface sites and the subsequent energy transfer. We shall present here some very recent developments of the microwave-induced acoustic technique and its applications to a better understanding of the basic surface heating and energy transfer phenomena in pulsed microwave catalytic systems.