Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties.     

Video analysis based on volumetric event detection

During the past decade, feature extraction and knowledge acquisition based on video analysis have been extensively researched and tested on many applications such as closed-circuit television(CCTV)data analysis, large-scale public event control, and other daily security monitoring and surveillance operations with various degrees of success. However, since the actual video process is a multi-phased one and encompasses extensive theories and techniques ranging from fundamental image processing, computational geometry and graphics, and machine vision, to advanced artificial intelligence, pattern analysis, and even cognitive science, there are still many important problems to resolve before it can be widely applied. Among them, video event identification and detection are two prominent ones. Comparing with the most popular frame-to-frame processing mode of most of today's approaches and systems, this project reorganizes video data as a 3D volume structure that provides the hybrid spatial and temporal information in a unified space. This paper reports an innovative technique to transform original video frames to 3D volume structures denoted by spatial and temporal features. It then highlights the volume array structure in a so-called "pre-suspicion" mechanism for a later process. The focus of this report is the development of an effective and efficient voxel-based segmentation technique suitable to the volumetric nature of video events and ready for deployment in 3D clustering operations. The paper is concluded with a performance evaluation of the devised technique and discussion on the future work for accelerating the pre-processing of the original video data.     

单磁悬浮系统的纵向解耦控制研究

磁悬浮系统是复杂的强耦合系统,研究中未充分考虑轨道的弹性形变,会造成磁浮列车和轨道之间产生耦合振动的现象,而考虑这一因素对系统的影响无疑增加了研究的难度;为了便于问题的求解,采用非线性系统理论解耦的方法,对单电磁铁悬浮系统进行纵向解耦控制,并对解耦后的子系统进行极点配置使其满足要求的性能指标;仿真结果表明该方法有效地使复杂问题简单化,并且能够实现系统的全局稳定和良好的动态性能.     

Ordered mesoporous Pd/SnO2 synthesized by a nanocasting route for high hydrogen sensing performance

Ordered mesoporous SnO₂ and mesoporous Pd/SnO₂ have been successfully synthesized via nanocasting method using the hexagonal mesoporous SBA-15 as template. Two different procedures, impregnation technique and direct synthesis, were utilized for the doping of Pd in the mesoporous SnO₂. The results of small angle X-ray diffraction (SAXD), nitrogen adsorption–desorption and transmission electron microscopy (TEM) demonstrate that the SnO₂ and Pd/SnO₂ display ordered mesoporous structures and high surface areas. Wide angle X-ray diffraction (WAXD) and X-ray photoelectron spectroscopy (XPS) reveal tetragonal structure of SnO₂ and the existence of Pd element. The sensing properties of mesoporous SnO₂ and mesoporous Pd/SnO₂ for H₂ were detected. The sensor utilizing mesoporous Pd/SnO₂ via direct synthesis method exhibits excellent response and recovery behavior and much higher sensitivity to H₂, compared to those using mesoporous SnO₂ and mesoporous Pd/SnO₂ via impregnation technique. It is believed that its high gas sensing performance is derived from the large surface area, high activity and well dispersion of Pd additive, as well as high porosity, which lead to highly effective surface interaction between the target gas molecules and the surface active sites.     

WindowsCE.NET中断延迟测试与分析

嵌入式系统对实时性能一般要求较高,中断延迟是评估嵌入式操作系统实时性能的重要指标。利用ILTiming测试工具对WinCE4.2和5.0进行中断延迟测量,分析了导致中断延迟的原因,同时针对PXA255处理器的BSP提出了测试WindowsCE系统中断延迟的方法。     

A comment on “Using locally estimated geodesic distance to optimize neighborhood graph for isometric data embedding”

A geodesic distance-based approach to build the neighborhood graph for isometric embedding is proposed to deal with the highly twisted and folded manifold by Wen et al. [Using locally estimated geodesic distance to optimize neighborhood graph for isometric data embedding, Pattern Recognition 41 (2008) 2226-2236]. This comment is to identify the error in their example and the ineffectiveness of their algorithm.     

基于云计算的营销决策支持系统

设计并实施了一种基于云计算的营销决策支持系统,和其他管理决策子系统发生交互,共同构成了完整的现代企业经营决策支持系统.系统的数据库采用分布式设计,使得系统既有独立处理本地数据库的能力,也可读取异地数据库中的数据.系统模型库包含多种营销因素的决策模型,并采用模型组合的思想,将复杂的决策问题通过模型之间的组合来实现.在流程设计上充分考虑人机交互,将用户的经验判断纳入到决策过程中.完成了系统的开发,并用仿真数据进行了系统测试,结果表明系统基本运行稳定,各子模块衔接良好,与其他子系统实现了数据共享.     

电子商务安全隐患及其对策

分析了电子商务的安全需求、面临的主要安全问题,并在对入侵行为进行分类研究的基础上,对电子商务活动流程的描述和脆弱点分析中研究了其安全对策.     

基于双链式存储的可靠通信网合并

本文介绍图的双链式存储结构在可靠通讯网合并算法中的应用.