H-bond and conformations of donors and acceptors in model polyether based polyurethanes

The molecular mechanics (MM) method with COMPASS force field was used to study the H-bonds in the polyether based polyurethane model molecules. Availability of the calculation was firstly verified in comparison of some H-bonded model molecules, which were studied by using ab initio calculation, and those calculated by MM. Based on a urethane model molecule 1,3-dimethylcarbamate, which can be donor or acceptor and behaves in various conformations, it is reasonable to have a large number of H-bond interactions between various conformational donors and acceptors. For examining all the possible interaction patterns, we studied 57H-bond complexes. This systematic modeling covers well-known four types of interaction patterns, such as NH?OC (Type I), NH?O-CO (Type II), NH?NH (Type III), NH?COC (Type IV) in the system. Obtained H-bond energies were used to analyze the probabilities of the complexes. For the interaction within the hard segments, or Type I, Type II and Type III, a predominant H-bond complex has been found in the present study, which belongs to Type I. For the interaction between the hard segment and the soft segment, two conformations of Type IV were calculated to be existed.     

大规模定制环境下 ERP 的发展

ERP─EnterpriseResourcePlanning企业资源计划系统 ,是指建立在信息技术基础上 ,以系统化的管理思想 ,为现代企业决策层及员工提供决策运行手段的管理平台。从竞争环境的角度出发 ,提出了大规模定制已经逐渐成熟并最终取代大规模生产成为新的生产经营模式的观点 ,同时 ,分析了在大规模定制下传统ERP的局限 ,从管理和技术的角度探讨新一代ERP的特点及发展。     

Ku波段带通滤波器的设计与实现

介绍一种微波高频段带通滤波器的设计方法,同时给出一个滤波器的设计实例和测试结果。利用制作简单的园棒内导体结构,采用梳状线与同轴腔相结合的方式,实现窄带带通滤波器,达到结构紧凑、性能优良、方便组件集成的使用效果。     

Signal Integrity: Fault Modeling and Testing in High-Speed SoCs

As we approach 100 nm technology the interconnect issues are becoming one of the main concerns in the testing of gigahertz system-on-chips. Voltage distortion (noise) and delay violations (skew) contribute to the signal integrity loss and ultimately functional error, performance degradation and reliability problems. In this paper, we first define a model for integrity faults on the high-speed interconnects. Then, we present a BIST-based test methodology that includes two special cells to detect and measure noise and skew occurring on the interconnects of the gigahertz system-on-chips. Using an inexpensive test architecture the integrity information accumulated by these special cells can be scanned out for final test and reliability analysis.     

The Cooperative Molecular Field Effect

Two‐dimensional arrangements of molecules can show remarkable cooperative electronic effects. Such effects can serve to achieve direct electronic sensing of chemical and physical processes via electrostatic effects, i.e., without transfer of charge or matter between the locus of sensing and that of detection.     

Highly Efficient Orange and Green Solid‐State Light‐Emitting Electrochemical Cells Based on Cationic IrIII Complexes with Enhanced Steric Hindrance

Highly efficient orange and green emission from single‐layered solid‐state light‐emitting electrochemical cells based on cationic transition‐metal complexes [Ir(ppy)₂sb]PF₆ and [Ir(dFppy)₂sb]PF₆ (where ppy is 2‐phenylpyridine, dFppy is 2‐(2,4‐difluorophenyl)pyridine, and sb is 4,5‐diaza‐9,9′‐spirobifluorene) is reported. Photoluminescence measurements show highly retained quantum yields for [Ir(ppy)₂sb]PF₆ and [Ir(dFppy)₂ sb]PF₆ in neat films (compared with quantum yields of these complexes dispersed in m‐bis(N‐carbazolyl)benzene films). The spiroconfigured sb ligands effectively enhance the steric hindrance of the complexes and reduce the self‐quenching effect. The devices that use single‐layered neat films of [Ir(ppy)₂sb]PF₆ and [Ir(dFppy)₂sb]PF₆ achieve high peak external quantum efficiencies and power efficiencies of 7.1 % and 22.6 lm W^–1) at 2.5 V, and 7.1 % and 26.2 lm W^–1 at 2.8 V, respectively. These efficiencies are among the highest reported for solid‐state light‐emitting electrochemical cells, and indicate that cationic transition‐metal complexes containing ligands with good steric hindrance are excellent candidates for highly efficient solid‐state electrochemical cells.     

A new iterative order reduction (IOR) method for eigensolutions of large structures

Order reduction is a computationally efficient method to estimate some lowest eigenvalues and the corresponding eigenvectors of large structural systems by reducing the order of the original model to a smaller one. But its accuracy is limited to a small range of frequencies that depends on the selection of the retained degrees of freedom. This paper proposes a new iterative order reduction (IOR) technique to obtain accurately the eigensolutions of large structural systems. The technique retains all the inertia terms associated with the removed degrees of freedom. This hence leads to the reduced mass matrix being in an iterated form and the reduced stiffness matrix constant. From these mass and stiffness matrices, the eigensolutions of the reduced system can be obtained iteratively. On convergence the reduced system reproduces the eigensolutions of the original structure. A proof of the convergence property is also presented. Applications of the method to a practical GARTEUR structure as well as a plate have demonstrated that the proposed method is comparable to the commonly used Subspace Iteration method in terms of numerical accuracy. Moreover, it has been found that the proposed method is computationally more efficient than the Subspace Iteration method. Copyright © 2003 John Wiley & Sons, Ltd.     

Specific interactions in blends containing Chitosan and functionalized polymers. Molecular dynamics simulations

Chitosan (CS)/poly(vinyl alcohol) (PVA) and Chitosan/poly(2-hydroxyethyl methacrylate) (P2HEM) blends have been studied through molecular dynamic simulations. In a previous work it was found miscibility between these polymers and it was attributed to hydrogen bonding formation. However, the experimental information obtained was not enough to know which of the interacting groups of Chitosan, i.e. -CH₂OH or -NH₂, are responsible of the interaction. Therefore, we have performed molecular dynamics simulation runs of 1 ns in order to calculate radial distribution functions (RDF) for the groups tentatively involved in the interaction. The results are correlated with our previous experimental data. This way, we have obtained a more precise conclusive information about the interactions involved as function of the blends composition. For low compositions of PVA and P2HEM the interaction is predominantly with the hydroxymethyl groups of CS while as the composition of PVA and P2HEM increases, the interaction with the amine groups increases.     

Forgotten pioneers of color order. Part I: Gaspard Grégoire (1751–1846)

Some 100 years before Albert Munsell developed his color order system, French silk merchant and inventor of a technology for producing works of art in silk velours, Gaspard Grégoire, introduced a color order system based on the color attributes hue, (relative) chroma, and lightness. Conceived in the mid‐1780s, an atlas with 1350 samples was produced before 1813 and found use in French Royal manufacturing operations and educational institutions. It was followed a few years later by one with 343 samples. Grégoire's work was subsequently overshadowed by Michel‐Eugene Chevreul's more complicated and less intuitive hemispherical system of 1839. © 2007 Wiley Periodicals, Inc. Col Res Appl, 33, 5–9, 2008     

Synthesis of TiO<Subscript>2</Subscript> Hybrid Molecular Imprinted Polymer for Ethofumesate Linked by Silane Coupling Agent

TiO₂ hybrid molecular imprinted polymer (MIP) for ethofumesate using methacrylic acid (MAA) as the functional monomer and silane coupling agent 3-(trimethoxysilyl) propylmethacrylate (KH570) as organic–inorganic connective bridge was synthesized via photo-excitation method. Hydrogen bond was proved to act between MAA and ethofumesate for pre- and post-polymerization binding properties as testified by UV spectrometric method. KH570 modified TiO₂ nanoparticles were prepared via sonochemical reaction, which can accelerate hydrolysis, increase collision chance for the reactive system and improve the dispersion of the nanoparticles. Scanning electron microscope (SEM), transmission electron microscope (TEM), binding and the adsorption kinetics experiments as well as thermogravimetric analysis (TGA) were employed for characterization. The results indicated that the hybrid MIP revealed a larger surface area and more ordered imprinting cavities with improved thermal stability compared to organic-only MIP. Furthermore, faster adsorption kinetics and enhancive adsorption capacity were achieved, which made it promising in chemical sensor applications.