Mechanism of Butane Transformation

Catalytic activity and aromatic selectivity of n‐butane transformation were studied over various MFI type zeolites. From the data obtained, a reaction mechanism is suggested for different catalyst systems. It is visualized that in gallium doped catalysts, Ga³⁺ directly takes part both in cracking and dehydrogenation. The [Ga CH₃]²⁺ and [GaH]²⁺ species formed during cracking and dehydrogenation require protonic sites for regeneration of Ga³⁺ species. An alternative mechanism was suggested for dehydrogenation and cracking by Ga³⁺ without the involvement of protonic sites. However a protonic site would be required for aromatization. In case of gallosilicates a one step mechanism is suggested for cracking and dehydrogenation reaction which does not require the presence of protonic sites in the catalyst system.     

The Observation of Strong Absorption of the Yttrium Lα Line in Sialon Ceramics

 β-sialon ceramics sintered with yttria additives have been studied with the use of an electron probe X-ray analysis (EPMA). Sialon ceramics were prepared from a carbothermally derived β-sialon powder and then sintered in a nitrogen atmosphere with yttria admixture. The above process was followed by annealing in flowing nitrogen. Scanning electron microscope (SEM) observations have shown that the sintered material contains a glassy phase (Y-Si-Al-O-N) on the grain boundaries. X-ray diffraction (XRD) after annealing in nitrogen revealed the presence of a considerable amount of yttrium aluminium garnet (YAG). The higher voltage of 30 kV was used in order to excite the yttrium K_α radiation (14.96 keV) at an appropriate overvoltage ratio because in some phases of the material, the disappearance of the yttrium L_α line has been observed during EPMA examination at an accelerating voltage of 15 kV in energy dispersive spectra (EDS). The intensity of the yttrium K_α line was sufficiently high, while the Y L_α line was not seen in the ED spectrum. Because the position of the yttrium L_α line (1.922 keV) is very close to the Si (K) absorption edge (1.84 keV), the strong absorption at this edge is probably responsible for the effect. This result should be considered as a serious warning in the case of EPMA (EDS) studies on compounds or mixtures suspected to contain both silicon and yttrium, because at electrons energies lower than 15 keV, the presence of yttrium in materials can go unnoticed. In wavelength dispersive spectra (WDS) obtained at 15 keV the intensity of the yttrium L_α line was also very low but measurable.     

Ewald summation and multiple time step methods for molecular dynamics simulation of biological molecules

Methods by which to determine conditions for a molecular dynamics (MD) simulation of biological molecules were investigated. Derivation of the optimal parameters of the Ewald summation was described so as to give same precision to the real space, the reciprocal space summations and the van der Waals interaction. Later, the procedure by which to determine the condition of the multiple time step method by RESPA (REference System Propagator Algorithm; Tuckerman et al., 1992, J. Chem. Phys., 97, 1990) was described as exemplified by MD simulations of a solvated β-sheet peptide. The conservation of the total energy in a microcanonical ensemble was measured to investigate the stability of the simulation conditions. The most feasible respective combinations of the time steps were: 0.25 fs for bond, angle and torsion interactions; 2 fs for van der Waals interaction and Ewald real-space summation; and 4 fs for Ewald reciprocal-space summation. Though it retained an acceptable accuracy, this condition accelerated the simulation ten-fold compared to that in which a simple velocity-Verlet method with a time step of 0.25 fs was used. The update of the correction term due to excluded neighbors was then investigated. Better results were obtained when the correction was updated with the real-space than when it was updated with the reciprocal-space summation. Finally, an MD simulation as long as 50 ps performed under the optimal Ewald and RESPA parameters was thus determined. The trajectory showed a good stability, indicating the feasibility of the parameters.     

用Level Set算法模拟孤立波与前台阶的相互作用

进一步研究了Level Set方法的数学基础,研究了求解有自由水面水动力学问题的具体方法。并在此基础上,对孤立波与前台阶相互作用这一问题进行了计算及研究,取得了与实验结果相符合的计算结果。     

Petersen图的Hamilton性和边色数

对简单图G(V,E),定义图G的关联图I(G)为V(I(G))={(ve)|v∈V(G)且e∈E(G)和v与e关联},E(I(G))={(ue,vf)Iu=v或e=f或uv=e或uv=f}.本文证明了Petersen图可被分解为边不交的Hamilton-圈和一个1-因子的并.     

自然背景下人工目标的检测与分割

在分水岭分割算法的基础上 ,提出基于模糊逻辑理论的集水盆合并方法 ,对自然背景下人工目标的检测与分割以及自然背景的抑制与消除进行了探讨和研究。     

Two-Dimensional Adaptive Decimation and Interpolation Scheme for Low Bit-Rate Image Coding

A novel image compression scheme based on two-dimensional adaptive decimation is reported in this paper. In this approach, images are encoded with adaptive sampling along the horizontal and vertical directions, and decoded with an edge prediction interpolation algorithm. The method is capable of maintaining reasonable coding fidelity at low bit-rate with good visual quality. As only a small amount of computation is required in the encoding and decoding processes, the compression scheme can be implemented for real time operation with simple hardware and a small amount of memory storage. The proposed scheme had been applied in encoding images at bit-rates between 0.2 and 0.33 bpp and the results are encouraging.     

发射极电流集边效应理论的SPICE模拟验证

发射极电流集边效应是由晶体管基极电阻的自偏压引起的 ,描述该效应的微分方程早已建立 ,这里设计了一种用 SPICE验证精确解 /近似解的新方法 .结果表明 :近似解是在 V( x) VT 的前提条件下求得的 ,仅在弱注入区和中等注入区适用 ,不能给出在强注入区和极强注入区的归一化电位和电流密度的分布函数 ;相反 ,基于精确解的理论却能给出从弱注入区到极强注入区的归一化电位和电流密度的分布函数 ,且与用 SPICE模拟得到的结果吻合 .结论是 :从整体来看 ,精确解的理论比近似解的理论描述该效应要稍好一些 ,因为前者的适用范围比后者宽 .应当强调指出 ,该效应     

X-ray absorption near the edge structure and x-ray photoelectron spectroscopy studies on pyrite prepared by thermally sulfurizing iron films

This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by x-ray absorption near edge structure spectra and x-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t_{\rm 2g} and e_{\rm g} levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.     

Influence of dislocations in the GaN layer on the electrical properties of an AlGaN/GaN heterostructure

This paper reports on a comparative study of the spatial distributions of the electrical, optical, and structural properties in an AlGaN/GaN heterostructure. Edge dislocation density in the GaN template layer is shown to decrease in the regions of the wafer where the heterostructure sheet resistance increases and the GaN photoluminescence band-edge energy peak shifts to a high wavelength. This phenomenon is found to be attributed to the local compressive strain surrounding edge dislocation, which will generate a local piezoelectric polarization field in the GaN layer in the opposite direction to the piezoelectric polarization field in the AlGaN layer and thus help to increase the two-dimensional electron gas concentration.