A Monte Carlo simulation of the heterogeneous adsorption of hydrogen ions on metal oxides: Effect of inert electrolyte

Charging of the surface of an oxide caused by the adsorption of hydrogen ions and ions of inert 1:1 electrolyte was investigated by using grand canonical Monte Carlo simulation technique. In particular, adsorption isotherms of protons as well as of ions of the electrolyte together with the resulting charge density of the surface were obtained for different system parameters. Also, the effect of the surface energetic heterogeneity and the concentration of the background electrolyte on the isotherms and the charge density curves was examined. Furthermore, lateral interactions in the mixed adsorbed phase were taken into account in the modeling of the system behavior. The obtained results, in general, suggest that the three factors mentioned above may have substantial influence on the charging mechanism at the liquid/oxide interface.     

Effect of transverse object position on the reconstructed image of an aperture-limited in-line hologram

It is experimentally demonstrated that the image resolution from an in-line Fraunhofer hologram degrades appreciably when the centre of the diffraction pattern from a 5-bar resolution target is located asymmetrically in the hologram aperture. This effect is confirmed and analysed using calculated and experimentally measured images from holograms of a one-dimensional wire. Increasing asymmetry results in an increasing error in the measured linewidth, and a reduction of image resolution. A simple model based on average fringe contrast is used to predict this decrease in resolution with transverse object position.     

Unique edge structure and stability of fabricated dimer islands on Si(001)

The edge structure and stability of monolayer-high islands fabricated on Si(001) surfaces by scanning tunneling microscopy have been analyzed theoretically. In contrast to the edges of similar islands grown by depositing Si, the properties of edges of fabricated islands are determined by the length of the trench of dimers that are removed to create the island. We demonstrate the possibility of controlling the edge structure, and thus the stability, through a selective process of atom removal.     

Holographic image subtraction using a polarization technique

A holographic image subtraction technique is proposed. The vector nature of light is utilized in introducing a phase difference of π between the two reconstructed object waves. The experimental results are also presented.     

彩虹全息图的假彩色编码方法

本文在三基色原理的基础上，分析了在彩虹全息术中的两种假彩色编码方法——多狭缝假彩色编码方法和参考光假彩色编码方法。     

Self-aligned imaging system using phase conjugate readout from elementary holographic grating

We propose a self-aligned imaging system (SAIS) using phase conjugate readout from an elementary holographic grating. The SAIS provides a huge amount of interconnections between a lot of points on two corresponding imaging planes without troublesome mechanical alignment. In the SAIS, a hologram for one-to-one interconnection is used for many-to-many interconnections. In addition, the SAIS has the capability of correcting aberration. Preliminary experiments verify the principle and the capability of the SAIS.     

Local elevation: A method for improving the searching properties of molecular dynamics simulation

Summary The concept of memory has been introduced into a molecular dynamics algorithm. This was done so as to persuade a molecular system to visit new areas of conformational space rather than be confined to a small number of low-energy regions. The method is demonstrated on a simple model system and the 11-residue cyclic peptide cyclosporin A. For comparison, calculations were also performed using simulated temperature annealing and a potential energy annealing scheme. Although the method can only be applied to systems with a small number of degrees of freedom, it offers the chance to generate a multitude of different low-energy structures, where other methods only give a single one or few. This is clearly important in problems such as drug design, where one is interested in the conformational spread of a system.     

多晶顺磁共振谱的拟合

对电子自旋1/2≤S<3.5,核自旋1/2≤I<4.5和配体少于10个的顺磁体系的多晶EPR谱的拟合进行研究。在VAX-11/785计算机上用FORTRAN语言建立EPR谱模拟程序包,计算了多个例子,获得较为满意的结果。     

分子筛模型中非骨架离子位置的研究

从理论上研究了非骨架阳离子可能的分布位置．计算了分子筛晶体基本结构单元在整个空间的静电势分布，找出空间中静电势的各个极小点．在静电势最低点逐个放置钠离子，优化，重新计算模型分子筛的电势分布．研究了阳离子放置过程中静电势变化的趋势．