A DFT and direct MO dynamics study on the structures and electronic states of phenyl-capped terthiophene

The structures and electronic states of phenyl-capped terthiophene (denoted by P3T) and the ionic species of P3T have been investigated by means of density functional theory (DFT) and direct MO dynamics calculations. P3T is one of the high-performance molecular devices, which has been utilized as a semi-conductor. The calculations indicated that the neutral P3T has a non-planar structure whose the phenyl rings in both ends of thiophene chain are largely deviated from the molecular plane. The cation and anion radicals, dication and dianion were considered as its ionic states. The structure for cation radical of P3T is close to more planar than that of neutral P3T. The structures for anion radical, dication and dianion take a pure planar structure. The first excitation energy of neutral P3T is calculated to be 2.90 eV at the TD-B3LYP/6-31G(d)//B3LYP/6-311+G(d) level, while the P3T cation and anion radicals have lower excitation energies (1.22 and 1.10 eV, respectively). The direct MO dynamics calculation showed that neutral, cation and anion hold near planar structure at 300 K. On the other hand, oligothiophene (n = 5) and its ionic species are strongly deformed from the planar structure, and thiophene rings in both ends of chain rotate rapidly by thermal activation. The mechanism of the electron conductivity in P3T was discussed on the basis of theoretical results.     

Preparation and Characterisation of Nano-Structured WO<Subscript>3</Subscript>-TiO<Subscript>2</Subscript> Layers for Photoelectrochromic Devices

Nano-structured WO₃-TiO₂ layers were prepared by the sol-gel route. To obtain transparent, porous and crack free layers up to 0.8 μ m with a single dipping cycle a templating strategy was used. As a template three-dimensionally network based on organically modified silane was introduced to the WO₃ and TiO₂ sols. The WO₃ layers were dip-coated onto the conductive glass substrate (TCO) and the TiO₂ layers on the top of the WO₃ layer. The morphology and the structure of the layers were determined by Scanning Electron Microscopy (SEM), High Resolution Transmission Electron Microscopy (HR-TEM), Energy Dispersive X-Ray Spectroscopy (EDXS), Auger and Infrared spectroscopy. SEM image of the WO₃-TiO₂ layer confirmed the nano-porosity of the layers and give the size of the particles of about 10 nm for TiO₂ and 30 nm for WO₃ layer. Further analysis indicated that the titanium sol penetrates the WO₃ layer. Particles in the WO₃ layer consist of a crystalline monoclinic WO₃ core surrounded by a 5–10 nm amorphous phase consisting of WO₃, TiO₂ and SiO₂. The WO₃-TiO₂ layers were used to assemble all solid state photoelectrochromic (PE) devices. Under 1 sun irradiation (1000 W/m²) the visible transmittance of the PE device changes from 62% to 1.6%. The colouring and bleaching processes last about 10 minutes.     

某火控雷达俯仰同步传动机构的改进设计

针对某火控雷达俯仰同步传动机构的回差精度不能满足使用要求,经过理论分析与实践验证提出了可行的改进方案.     

汽轮机轴系预测维修装置的辅助调试系统研究与设计

针对汽轮机轴系预测维修装置在开发和定制过程中的调试需求，介绍了一种数字化辅助调试系统的构成和功能。该系统构建了一个可视化、可编辑的调试环境，能够显著提高汽轮机轴系预测维修装置的调试效率。     

110 kV变电站直流系统的配置

对湛江地区近几年来110kV变电站直流系统的选型及具体方案进行了分析比较,详细地阐述了110kV变电站直流系统充电浮充电装置、馈电装置、监控装置和蓄电池组的配置,并对湛江地区的实际配置情况做了描述。     

回旋速调管放大器输出腔的特性研究

 利用变截面波导的耦合模理论，根据输出腔中电场幅值分布函数所满足的微分方程组，编写了具有自动优化功能的计算程序，分析研究了不同渐变角度、考虑腔体损耗前后和输出腔与外电路失配时，谐振频率、腔体品质因数和高频场幅值沿轴分布的变化情况，为进一步研究高频场与电子注的互作用和输出腔奠定了基础。     

A novel non-invasive electrochemical biosensing device for in situ determination of the alcohol content in blood by monitoring ethanol in sweat

A non-invasive, passive and simple to use skin surface based sensing device for determining the blood's ethanol content (BAC) by monitoring transdermal alcohol concentration (TAC) is designed and developed. The proposed prototype is based on bienzyme amperometric composite biosensors that are sensitive to the variation of ethanol concentration. The prototype correlates, through previous calibration set-up, the amperometric signal generated from ethanol in sweat with its content in blood in a short period of time. The characteristics of this sensor device permit determination of the ethanol concentration in isolated and in continuous form, giving information of the BAC of a subject either in a given moment or its evolution during long periods of time (8 h). Moreover, as the measurements are performed in a biological fluid, the evaluated individual is not able to alter the result of the analysis. The maximum limit of ethanol in blood allowed by legislation is included within the linear range of the device (0.0005–0.6 g L⁻¹). Moreover, the device shows higher sensitivity than the breathalyzers marketed at the moment, allowing the monitoring of the ethanol content in blood to be obtained just 5 min after ingestion of the alcoholic drink. The comparison of the obtained results using the proposed device in the analysis of 40 volunteers with those provided by the gas chromatographic reference method for determination of BAC pointed out that there were no significant differences between both methods.     

Distributed NGD active circuit for RF-microwave communication

This paper is aimed to the investigation on innovative distributed negative group delay (DNGD) circuits for RF communication. Thanks to the analogy between the lumped and distributed circuits, NGD circuit topologies were identified. By using the S-parameter theory, analysis and synthesis methods of these topologies are proposed. The DNGD circuits developed are mainly comprised of a transistor combined with a series resistance ended by a stub. Then, synthesis relations enabling to determine the NGD circuit parameters from the desired NGD and gain values are established. As application, an active phase shifter (PS) operating independently with the frequency based on the cascade of PGD and NGD devices was synthesized. First, an NGD PS with transmission phase of (135 ± 5)° around 2.56 GHz over the bandwidth of about 1.02 GHz was obtained. Then, a two-stage DNGD PS exhibiting 90° with ±10° flatness from 4.1 GHz to 6.8 GHz was designed. The DNGD circuit presented can be used in various telecommunication areas notably for correcting RF/numerical signal delays in the RF-microwave analogue-digital devices.     

Development and evaluation of microfluidic device for the determination of organophosphorus pesticide incorporating monolith based immobilized AChE with spectrophotometric detection

A spectrophotometric microfluidic bioreactor system is described for the determination of organophosphorus pesticides. The glass chip was designed and fabricated for in situ monolithic preparation and subsequently acetlycholineserase (AChE) immobilization via a covalent bonding method. The porous polymer monolith was prepared using glycidyl methacrylate, ethylenedimethacrylate and 2,2-dimethoxy-1,2-diphenylethan-1-one in binary porogenic solvents of cyclohexanol and dodecanol. The epoxide groups of monolith were reacted with ethylenediamine and gluteraldehyde to allow immobilization of the enzyme using their amine groups. Organophosphorus pesticides can be determined by measuring their inhibition effect on the enzyme AChE using Ellman's reaction. A linear relationship between the absorbance and percentage inhibitions was obtained over the concentration range of 0.25 to 2.50?mg?L^?1 paraoxon with a correlation coefficient (r ²) of 0.9974. The limit of detection (LOD) defined as 10% inhibition (I ₁₀) was 0.17?mg?L^?1 for paraoxon. The relative standard deviations (RSD) of 1.0?mg?L^?1 paraoxon was 3.73% (n?=?5). The proposed µFI system incorporates efficient enzyme immobilization and reduces reagent consumption and waste production and could thus be considered to be more environmentally friendly.