VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级     

Preparation, characterization and photocatalytic activity of polycrystalline Bi2O3/SrTiO3 composite powders

Bi₂O₃/SrTiO₃ composite powders have been prepared and their photocatalytic activities were investigated by photooxidation of methanol. These powders were characterized by UV-Visible diffuse reflectance spectra, SEM and X-ray diffraction (XRD). The results revealed that all the Bi₂O₃/SrTiO₃ composite powders exhibited higher photocatalytic activity than pure SrTiO₃, Bi₂O₃ and TiO₂ (P25) under visible light irradiation (λ>440 nm). The effects of the Bi₂O₃ contents on the photocatalytic activities of the composite powders were examined, the photocatalytic activities increased with the content of Bi₂O₃ increasing to a maximum of 83% and then decreased under visible light irradiation. The effects of the calcination temperatures on the photocatalytic activities of the composite powders were also investigated.     

在CPM非稳腔Nd:YAG激光器中用被—被动锁模方法选单脉冲的探讨

在CPM Nd:YAG非稳腔激光器中,我们使用透过率较大的可饱和吸收体使单脉冲序列中的脉冲个数减少到3—5个,在输出的单序列中再使用非线性介质进行处理,可以得到比较接近的单脉冲输出。     

Effect of nonlinear wave-current interaction on flow fields and hydrodynamic forces

A fifth-order theory for solving the problem of interaction between Stokes waves and exponential profile currents is proposed. The calculated flow fields are compared with measurements. Then the errors caused by the linear superposition method and approximate theory are discussed. It is found that the total wavccurrent field consists of pure wave, pure current and interaction components. The shear current not only directly changes the flow field, but also indirectly does so by changing the wave parameters due to wave-current interaction. The present theory can predict the wave kinematics on shear currents satisfactorily. The linear superposition method may give rise to more than 40% loading error in extreme conditions. When the apparent wave period is used and the Wheeler stretching method is adopted to extrapolate the current, application of the approximate theory is the best. Project supported by the Chinese Academy of Sciences.     

Asymptotic speeds of spread and traveling waves for monotone semiflows with applications

The theory of asymptotic speeds of spread and monotone traveling waves is established for a class of monotone discrete and continuous‐time semiflows and is applied to a functional differential equation with diffusion, a time‐delayed lattice population model and a reaction‐diffusion equation in an infinite cylinder. © 2005 Wiley Periodicals, Inc.     

Topological Properties of Urban Public Traffic Networks in Chinese Top-Ten Biggest Cities

We investigate the topological characteristics of complex networks as exemplified by the urban public traffic network （UPTN） in Chinese top-ten biggest cities. It is found that the UPTNs have small world behaviour, by the examination of their topological parameters. The quantitative analysis of the transport efficiency of the UPTNs reveals their higher local efficiency El and lower global efficiency Eg, which coincide well with the status quo of those Chinese cities still at their developing stage. Furthermore, the topological properties of efficiency in the UPTNs are also examined, and the findings indicate that, on the one hand, the UPTNs show robustness to random attacks and frangibility to malicious attacks on a global scale; on the other hand, the interrelation between UPTN efficiency and network motifs deserves our attention. The motifs which interrelate the UPTN efficiency are always triangular-formed patterns, e.g. motifs ID 238, ID 174 and ID 102, etc.     

分形维数与城市规模分布评析

本在分形概念的基础上，指出城市规模分布是基于统计意义上的一种分形分布，并计算了安徽省1978～1998年城市规模分布的分维值，评析了安徽省城市规模分布变化的特征。     

Use of zwitterionic buffer additives to improve the separation of proteins in capillary zone electrophoresis

In CZE, the adsorption of the proteins on the capillary wall is a common problem. This paper describes the simple method of utilizing zwitterionic buffer additives to improve the separation of proteins in untreated fused silica capillaries at neutral pH. Three kinds of zwitterion are evaluated in the separation of acidic, neutral, and basic proteins, including their effect on protein efficiency, mobility, separation, and resolution; the difference between the effects of the different additives are also highlighted. The method has proved to be a possible means of reducing protein adsorption, especially for basic proteins.     

Synthesis and characterization of novel thermoresponsive‐co‐biodegradable hydrogels composed of N‐isopropylacrylamide,poly(L‐lactic acid), and dextran

A series of novel multifunctional hydrogels that combined the merits of both thermoresponsive and biodegradable polymeric materials were designed, synthesized, and characterized. The hydrogels were copolymeric networks composed of N‐isopropylacrylamide (NIPAAM) as a thermoresponsive component, poly(L‐lactic acid) (PLLA) as a hydrolytically degradable and hydrophobic component, and dextran as an enzymatically degradable and hydrophilic component. The chemical structures of the hydrogels were characterized by an attenuated total reflection–Fourier transform infrared spectroscopy (ATR–FTIR) technique. The hydrogels were thermoresponsive, showing a lower critical solution temperature (LCST) at approximately 32 °C, and their swelling properties strongly depended on temperature changes, the balance of the hydrophilic/hydrophobic components, and the degradation of the PLLA component. The degradation of the hydrogels caused by hydrolytic cleavage of ester bonds in the PLLA component was faster at 25 °C below the LCST than at 37 °C above the LCST, determined by the ATR–FTIR technique. Due to their multifunctional properties, the designed hydrogels show great potential for biomedical applications, including drug delivery and tissue engineering. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5054–5066, 2004