Structure and stability of the anatase TiO2 (101) and (001) surfaces

Well-defined (101) and (001) surfaces of anatase TiO₂ were studied for the first time by secondary-electron imaging and low-energy electron diffraction. Initially, both surfaces show a crystalline structure corresponding to the bulk anatase phase, buried under an atomically thin contamination layer. After mild sputtering with 500 eV Ne⁺ ions, we have observed a surface phase transition from tetragonal anatase to face-centered cubic titanium monoxide TiO. Subsequent annealing at 900 K restores the (1×1) anatase structure at the (101) surface. On the (001) surface, however, a (1×4) reconstruction appears. The unreconstructed structure can be recovered by exposing the surface to oxygen. These observations demonstrate the stability of the anatase surfaces and illustrate the feasibility of preparing and investigating clean surfaces of this technological important form of TiO₂.     

电子被等电子分子的散射总截面的研究

讨论等电子分子的分子 (电子数Ne=10 :HF ,H2 O ,NH3,CH4 ;Ne=14:N2 ,CO ,HCN ,C2 H2 ;Ne=18:HCl,CH3F ,H2 S ,SiH4 ,C2 H6)被电子散射的总截面与其键长、键角之间的关系 ,得到了利用键长、键角计算电子被分子散射总截面经验公式 ,并与已有的拟和公式、经验公式的计算结果进行了比较     

结构系统可靠性优化设计的神经网络方法

针对具有非正态随机参数的可靠性(优化)设计,提出了随机摄动-Edgeworth级数方法,采用该方法将可靠性概率约束转化为等价的确定型约束,可以迅速准确地获得优化设计信息。针对具有多失效模式的结构系统可靠性优化设计,提出了随机模拟一神经网络方法(MCS—NN),将随机模拟方法与神经网络技术有机结合,为结构系统可靠性优化设计提供了一种新方法。     

模糊桁架结构在模糊激励下的动力响应分析

研究了模糊参数桁架结构在模糊荷载激励下的动力响应分析问题. 不仅模糊桁架结构的物 理参数、几何尺寸具有模糊性,而且外载荷幅值也具有模糊性时,从Duhamel积分式出发,利用模糊因子法、区间运算和振型叠加法求出了结构动力响应模糊变量的表达式. 最后通过算例考察了结构参数和作用荷载的模糊性对结构动力响应的影响,表明所提出的计算模型和 分析方法是正确与可行的.     

矩形板结构损伤的分区域神经网络识别方法

通过引入LM优化算法,针对矩形薄板中对称结构的损伤识别问题,提 出了一种基于神经网络的分区域分步识别方法. 对于预测输出量比较多且对预测精度要求比 较高的问题,常会出现网络训练时收敛速度慢、网络预测精度低,并且当网络训练达到目标 误差时,输出的预测量中常有某个输出量的误差还很大的情况. 针对这些问题,利用选 取的组合输入参数,提出了基于神经网络的分区域识别方法. 通过对悬臂板结构的数值模拟 结果表明：提出的分区域识别方法对结构损伤的分区和预测是可行和有效的, 其预测精度要明显的高于只用单个网络的预测结果,并且预测子网络对损伤的位置和程度是 同步输出的,从而避免了传统分步识别理论中子网络过多的问题.     

芦氟沙星与牛血清白蛋白结合反应的热力学研究

用荧光光谱和紫外-可见吸收光谱法研究了在模拟人体生理条件下，芦氟沙星与牛血清白蛋白的结合反应，发现芦氟沙星对牛血清白蛋白有较强的荧光猝灭作用，用Stern-Volmer和Lineweaver-Burk方程处理荧光猝灭数据．得到了反应的结合常数、结合热力学性质和结合位置等参数．     

Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach

Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H₂ and HF molecules. The density functional theory parameter, namely, the chemical hardness (η) value, was determined for some diatomic hydride molecules using this wave function and the results are found to be in good agreement with the values obtained from the ab initio HF–SCF method. A new formula for chemical hardness (η=1/2Dr, where D is the proportionality constant and r is the internuclear distance) is introduced in binding energy and change of hardness equations to determine the chemical hardness and chemical potential values for different bond lengths. The binding energy and change of hardness values are calculated for H₂, H, H, HF, HF⁺, and HF⁻ molecules and the bond stability is discussed. Finally, the concept of an atom in a molecule is examined in the context of DFT parameters and comparison is made between an atom in a molecule and the isolated atom. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 662–669, 2000     

一种新型的利用重构等效啁啾超结构光纤光栅消啁啾技术研究

提出了一种利用重构等效啁啾超结构光纤光栅对啁啾光脉冲进行频域消啁啾和时域脉宽压缩的方法.由于重构等效啁啾技术可实现任意物理可实现滤波特性的光纤光栅,因此所提出的新型消啁啾方法可以针对任意啁啾模型的脉冲.仿真结果表明,对于脉宽为20 ps,啁啾系数为-5,啁啾模型为线性、高斯型、洛仑兹型的啁啾高斯脉冲,其被消啁啾后时间带宽积分别由初始的225,265,250下降到0458,0708,0731,脉宽压缩效果明显.针对商业软件给出的增益开关分布反馈半导体激光器输出光脉冲的模型,实际制作相应的重构等效 关键词： 重构等效啁啾 光纤光栅 啁啾 增益开关分布反馈半导体激光器     

A Hybrid Metaheuristic Based on Neurocomputing for Analysis of Unipolar Electrohydrodynamic Pump Flow

A unipolar electrohydrodynamic (UP-EHD) pump flow is studied with known electric potential at the emitter and zero electric potential at the collector. The model is designed for electric potential, charge density, and electric field. The dimensionless parameters, namely the electrical source number (Es), the electrical Reynolds number (ReE), and electrical slip number (Esl), are considered with wide ranges of variation to analyze the UP-EHD pump flow. To interpret the pump flow of the UP-EHD model, a hybrid metaheuristic solver is designed, consisting of the recently developed technique sine–cosine algorithm (SCA) and sequential quadratic programming (SQP) under the influence of an artificial neural network. The method is abbreviated as ANN-SCA-SQP. The superiority of the technique is shown by comparing the solution with reference solutions. For a large data set, the technique is executed for one hundred independent experiments. The performance is evaluated through performance operators and convergence plots.     

基于荧光动力学技术的黄渤海初级生产力快速测量

浮游植物初级生产作为海洋生态系统的重要起点,是海洋食物网的基础,是衡量海水质量的重要指标.为了准确测量、监测和预测浮游植物初级生产力的时空变化及其对外部环境条件的动力学响应,研究了一种基于叶绿素荧光动力学的测量技术,研制出响应时间为1.6 min、精度为4.86％ 的快速测量仪器.仪器测得的浮游植物初级生产力与液相氧电...