外电场下BN分子的结构及性质

采用QCISD方法研究了BN基态分子在不同场强条件下的稳定构型及激发态性质。分析了外电场对BN分子键长、总能量、能级、谐振频率和红外谱强度以及对BN分子前10个激发态的激发能、振子强度等的影响。结果表明随着正向电场的逐渐增大, BN分子键长先减小后增大;分子总能量则先增大后减小;分子电偶极矩 增大;费米能级和能隙均减小。谐振频率及红外谱强度均随正向电场的增大而增大。由基态到第1激发态的波长减小,激发能增大,而基态至第2-10激发态的波长增大而激发能减小。     

外电场下BN分子的结构及性质

采用QCISD方法研究了BN基态分子在不同场强条件下的稳定构型及激发态性质。分析了外电场对BN分子键长、总能量、能级、谐振频率和红外谱强度以及对BN分子前10个激发态的激发能、振子强度等的影响。结果表明随着正向电场的逐渐增大, BN分子键长先减小后增大;分子总能量则先增大后减小;分子电偶极矩μ增大;费米能级和能隙均减小。谐振频率及红外谱强度均随正向电场的增大而增大。由基态到第1激发态的波长减小,激发能增大,而基态至第2－10激发态的波长增大而激发能减小。     

Effect of preheating temperatures on microstructure and optical properties of Na-doped ZnO thin films by sol–gel process

The chemical composition, crystalline structure, surface morphology and photoluminescence spectra of Na-doped ZnO thin films with different heat treatment process were investigated by X-ray photoelectron spectroscopy, X-ray diffraction, atomic force microscopy and a fluorescence spectrometer. The results show that preferred orientation, residual stress, average crystal size and surface morphology of the thin films are strongly determined by the preheating temperature. The effects of preheating temperature on microstructure and surface morphology have been discussed in detail. The photoluminescence spectra show that there are strong violet & UV emission, blue emission and green emission bands. The violet & UV emission is ascribed to the electron transition from the localized level below the conduction band to the valence band. The blue emission is attributed to the electron transition from the shallow donor level of oxygen vacancies to the valence band, and the electron transition from the shallow donor level of interstitial zinc to the valence band. The green emission is assigned to the electron transition from the level of ionized oxygen vacancies to the valence band.     

纳米级精度分光路双频干涉度量系统的设计

为完成快速、精确的外观轮廓度量,设计了一种新型纳米级精度分光路双频干涉度量系统。系统由低频差双频激光干涉度量模块和微探头及二维工作台两部分组成。微探针以轻敲式接近样品至几十纳米时,受原子力作用发生偏转,利用双频干涉模块度量其纵向偏转量,并对样品进行梳状式度量得到外观形貌。根据双频激光的实际光源,对原有双频干涉度量理论进行了改进提高。进行了系统组建和实验验证。结果表明:系统具有纳米级精度,可用于超精样品外观轮廓度量。     

钛的腐蚀与钝化机理电子理论研究

建立了位错塞集引发的裂纹原子集团模型,采用递归法计算了钛的电子结构参量,并研究了氧、氯、钯等元素对钛电子结构的影响.发现氧能降低费米能级附近的态密度,使钛的物理化学活性降低.氧降低钛的原子结合能,与钛原子之间有较大的亲和力,易与钛反应形成氧化膜.Cl在钛中的稳定性及与钛的亲和力均不及氧,很难取代钛表层中的氧,使得钛的氧化膜非常稳定,不会出现过钝化现象.Pd在钛中裂纹处的环境敏感镶嵌能较低,易扩散到裂纹处,且Pd元素使H在裂纹处的环境敏感镶嵌能明显升高,有效减小H向裂纹处的扩散,提高钛的应力腐蚀抵抗力. 关键词： 钛 腐蚀 钝化 电子结构     

C72O3的结构和光谱的理论研究

采用AM 1方法理论研究了C70 五元环酸酐衍生物C72 O3 的 8种可能异构体的结构和稳定性 ;以各异构体稳定构型为基础 ,分别用AM 1和ZINDO/CI方法计算了它们的振动光谱和电子光谱。结果表明 ,酸酐基团—C2 O3 主要加成在CⅠ CⅡ(异构体A)和CⅢ CⅢ(异构体B)键上形成闭环结构 ,异构体B的稳定性与实验已证实存在的异构体A十分相近 ;异构体A的振动光谱理论计算值与实验值符合较好 ,B的振动光谱理论计算值与A相似 ;对C72 O3 各异构体的电子跃迁进行了理论指认 ,讨论了其电子光谱的红移现象 ;其他异构体的振动和电子光谱属于理论预测。     

含散射闪光照相系统的布局优化

为了提高现有照相系统的图像品质,对使用CCD探测器的法国客体(FTO)照相布局进行了优化,获得最佳图像品质因子下的照相布局。研究结果为:在模糊实验测量结果和高斯分布近似下,系统放大倍率为2.0;后保护器件距离客体50 cm;系统布局总长与探测系统的噪声相关,噪声越大,布局总长越短,最优布局总长的范围为3~5 m;实验验证了这一结果。     

Pressure effects on inter‐ and intramolecular vibrations in hydrogen‐bonded L‐ascorbic acid crystal

Pressure effects on the Raman spectra due to the inter‐ and intramolecular vibrations of the L ‐ascorbic acid crystal were studied. The intensity of the Raman bands due to the intermolecular vibrations varies in three different ways by application of pressure. The bands of the first group become stronger, those of the second one become weaker and the third group shows no prominent change in their intensity with increasing pressure. The bands due to the intermolecular vibrations show a blue shift, while the bands due to the intramolecular vibrations shift to the blue or red depending on the vibrational modes by application of pressure. The bands assigned to the O H stretching vibrations shift to the red, the bands assigned to the CO and CC stretching vibrations shift a little to the red and the bands assigned to the other vibrations shift to the blue under high pressure. The following conclusions were derived. (1) The hydrogen bonds forming helixes become stronger and the isolated hydrogen bond becomes weaker with increasing pressure. (2) The bands of the first group owing to the intermolecular vibrations are ascribed to the vibrations related to the helix hydrogen bonds and the second group bands to the isolated hydrogen bond. (3) The CO stretching vibration couples with the CC stretching vibration. (4) The phase transitions take place at 1.8 and 4 GPa in the crystal. Copyright © 2007 John Wiley & Sons, Ltd.     

Use of rigid-body motion for the investigation and estimation of the measurement errors related to digital image correlation technique

The aim of this work is to investigate the sources of errors related to digital image correlation (DIC) technique applied to strain measurements. The knowledge of such information is important before the measured kinematic fields can be exploited. After recalling the principle of DIC, some sources of errors related to this technique are listed. Both numerical and experimental tests, based on rigid-body motion, are proposed. These tests are simple and easy-to-implement. They permit to quickly assess the errors related to lighting, the optical lens (distortion), the CCD sensor, the out-of-plane displacement, the speckle pattern, the grid pitch, the size of the subset and the correlation algorithm. The errors sources that cannot be uncoupled were estimated by amplifying their contribution to the global error. The obtained results permit to address a classification of the error related to the used equipment. The paper ends by some suggestions proposed in order to minimize the errors.     

精密排线系统的设计方法研究

根据绕线机的精密排线要求,设计了一种三闭环的排线系统,该排线系统由位置环、速度环和电流环组成。位置环用来将给定位置和电机实际反馈位置比较,通过滚轴丝杠完成张力支撑部分的排线移动工作,以达到最小误差要求。速度环根据收线架的给定速度计算排线运行系统的速度,结合反馈量实时调节电机电流,即电机速度。速度环的速度决定了整个系统的动态响应速度。电流环主要用来计算电机传动的力矩,可以根据提前保存的电机数据自动优化设置参数;该系统利用高精度的编码器构成位置闭合回路,该系统具有两个同步运行的排线平移系统,为张力支撑部分的排线平移系统和放线轮的排线平移系统。经实验验证,该控制系统两个平移系统同步性能好,密排效果满足技术要求。     

Nanosecond resolution photography system for laser-induced cavitation based on PIV dual-head laser and industrial camera

The detailed study of the initial and collapse processes of the laser-induced cavitation requires nanosecond resolution (both nanoseconds exposure and nanoseconds interframe time) of the photography measurement system. The high-speed video cameras are difficult to achieve nanoseconds interval time. The framing and streak cameras are able to reach the nanosecond resolution, but their complex technology and expensive prices make them far from being commercially available. The present study builds a nanosecond resolution photography system based on PIV dual-head laser and conventional industrial camera. The exposure time of the photography system is controlled by the laser pulse width, which is 5 ns. The two heads of the PIV laser are operated independently thus the smallest time interval between two laser pulses can be set to less than 10 ns. A double-pulse per-exposure imaging technique is used to record the information from two laser pulses on single frame on a low-speed industrial camera. The nanosecond resolution photography system was applied to the laser-induced cavitation experiments to verify the reliability of the measurement results. The measurement of the shock wave velocity demonstrates the ability of the system to capture ultrafast phenomena, which reduces from 3611 m/s to approximately 1483 m/s within 400 ns. The experimental results also reveal the asymmetric evolution of laser-induced cavitation bubbles. The major axis of the ellipsoidal bubble has twice reversals along the laser propagation and perpendicular direction from the laser-induced breakdown to the first collapse.     

基于高效分离不皂化物的傅里叶红外光谱结合化学计量学鉴定芝麻油

芝麻油是日常生活中常用食用油之一,掺假芝麻油会导致严重的健康问题。研究芝麻油鉴定方法是非常重要的。皂化植物油提取不皂化物是食用油鉴定的经济方法之一,现有植物油皂化方法需要较长时间,较高的温度,且不皂化物提取过程非常繁琐。采用超声技术替代常规回流加热法,提高了皂化效率,皂化时间缩短至10分钟,在此基础上采用专用固相萃取（SPE）小柱快速分离不皂化物。基于分离富集得到的植物油不皂化物红外光谱,结合化学计量学方法进行芝麻油鉴定。利用偏最小二乘判别分析（PLS-DA）和正交偏最小二乘判别分析（OPLS-DA）构建芝麻油鉴定模型。分析结果表明：所构建的芝麻油鉴定模型,OPLS-DA模型优于PLS-DA模型;OPLS-DA模型对芝麻油检验集样本预测准确率高。基于植物油不皂化物红外光谱结合化学计量学方法可以准确鉴定芝麻油。     

不同季节的虎杖根茎中8种矿质元素的光谱测定

采用空气-乙炔火焰原子吸收法,测定虎杖根茎的K,Ca,Na,Mg,Fe,zn,Mn,Cu等8种矿质元素的含量。对测定条件进行了实验,选择了最佳电离抑制剂和酸性介质。实验以氯化铯为电离抑制剂,盐酸浓度控制在2％以内,用氯化锶消除磷对Ca的干扰,使吸光值稳定,用标准曲线法进行测定,获得了满意效果。该方法简单、快速、准确,加标回收率为90．5％～108．2％,相对偏差为0．3％～0．7％,适合于植物矿质元素的分析。实验结果表明：虎杖根茎中含有丰富的矿质元素,其中以K,Ca元素含量最高。这与虎杖的药用效果相符。同时,每种元素含量随季节变化而变化,与其生长发育密切相关。     

Traffic flow monitoring in software-defined network using modified recursive learning

The recursive network design used in this paper to monitor traffic flow ensures accurate anomaly identification. The suggested method enhances the effectiveness of cyber attacks in SDN. The suggested model achieves a remarkable attack detection performance in the case of distributed denial-of-service (DDoS) attacks by preventing network forwarding performance degradation. The suggested methodology is designed to teach users how to match traffic flows in ways that increase granularity while proactively protecting the SDN data plane from overload. The application of a learnt traffic flow matching control policy makes it possible to obtain the best traffic data for detecting abnormalities obtained during runtime, improving the performance of cyber-attack detection. The accuracy of the suggested model is superior to the MMOS, FMS, DATA, Q-DATA, and DEEP-MC by 19.23%, 16.25%, 47.61%, 16.25%, and 12.04%.     

晶体相场方法研究二维六角相向正方相结构转变

应用双模PFC模型,计算二维PFC相图,模拟二维六角晶格向正方晶格的结构转变过程, 观察新相(二维正方相)的形核、长大特点,以及相结构转变的动力学特征. 结果表明:六角结构相向正方结构相的转变,正方相最易在六角相晶界处, 尤其是在三晶粒的交汇处首先生成正方相的晶核,之后是正方相逐渐通过吞噬六角相的边缘, 向六角相内部推进,并不断长大.对于结构转变生成的正方相晶粒,其晶粒取向几乎是随机的, 与原先六角相晶粒取向角没有明显的关系.正方相转变的面积分数随时间变化的动力学曲线 呈现典型的"S"形.由Avrami曲线可将相变曲线看成由两阶段组成. 计算模拟得到的Avrami曲线的第二阶段直线斜率K的范围在2.0和3.0之间, 与JMAK理论的指数n相符合. 关键词： 结构转变 晶体相场 相图 晶粒取向     

Ultrasound (US) enhances the hydration of sorghum (Sorghum bicolor) grains

The water activity (Aw) reduction technique is widely used to preserve different food products, which are further rehydrated in order to be processed or consumed. The food hydration is time-consuming and, thus, a limiting unit operation during process. Therefore, there is an ongoing need to enhance the mass transfer phenomena during processing. The ultrasound technology (US) has been widely studied to improve different mass transfer processes of food. However, there is a lack of knowledge in relation to its application in the hydration process. This work evaluated the hydration process of sorghum seeds, comparing the effect of heating and ultrasound application in order to improve the hydration rate. The sorghum hydration kinetic was described by Peleg Model, whose parameters were evaluated for both processes. The US increased both water uptake rate (related to Peleg k₁ parameter) and equilibrium moisture content (related to Peleg k₂ parameter). The time for reach 90% of the control process equilibrium moisture content was 40% lower when the US was applied. The effect of processing at 53 °C was higher than applying US at the evaluated power, and its limitations were discussed. The effect of combining both ultrasound and heating application was negligible when it was compared to the heated process. The obtained results highlighted that the US technology can be successfully used to optimize the hydration process of grains with directly industrial application.     

Ultrasonic characterization of ceramic fibres at ambient and elevated temperatures

A non-destructive laser-generated ultrasonic inspection system has been developed to evaluate the elastic properties of ceramic fibres. The approach uses a pulsed Nd:YAG laser to excite ultrasonic signals in fibres. The signal is detected by a piezoelectric acoustic emission transducer to obtain the appropriate frequency response suitable for an elastically one-dimensional sample. By using a differential time-of-flight system, a very accurate measure of the velocity can be obtained in the fibre, with a total scatter of less than 0.5%. This approach has been used to investigate the Young's modulus of polycrystalline carbon and boron fibres as a function of stress. Both types of fibres were found to have a Young's modulus increase as greater applied loads were imposed. The carbon and boron fibres, along with silicon carbide fibres, were evaluated at elevated temperatures up to 700 °C. The carbon fibres were found to have an immediate decrease in the Young's modulus as the temperature was increased, due to oxidation of the carbon. The Young's modulus of the boron fibres decreased only at temperatures higher than 200 °C, probably the result of a microstructural transformation or relaxation. The silicon carbide fibres were found to have no significant change in the elastic properties up to 700 °C. The ultrasonic technique was also applied to polycrystalline alumina fibres and fibre tows between ambient temperature and 1200 °C in a specially designed furnace. Using this technique, it was possible to distinguish the changes in the elasticity of the alumina fibres as they were processed into -alumina. The change in the Young's modulus was readily apparent during phase transformations to -alumina. In addition, the ultrasonic velocity can be used to infer information concerning any coatings that were applied to the alumina fibres. This can be used to aid in the quantification of the coating thickness and uniformity. The application of the ultrasonic inspection system has demonstrated the ability to determine rapidly and non-destructively the elastic properties in ceramic fibres. The information gained from the measurements can be used as a quality assurance technique, or can be modified to be a real-time process control/process monitoring system.     

Microwave properties of composites with glass coated amorphous magnetic microwires

The complex permittivity and permeability of composites filled with Fe-based microwires are measured in a coaxial line at frequencies from 0.01 to 10 GHz.The samples under study consist of closely packed wire sections with various orientations relative to wave vector. The composites, where the wires are collinear to the coaxial axis, are found to be low permeable. Their permittivity has frequency dispersion governed by the length of the wire and its linear impedance. The middle section of the wire has higher impedance than that of the end sections where the regular domain structure is distorted. Magnetic bias parallel to the wire axis affects the linear impedance and parameters of dielectric absorption of a composite, the effect is proportional to bias strength. The samples of a coil-type structure, where the wires are wound around the coaxial axis, display the intensive magnetic absorption attributed to the domain wall motion. The absorption takes place in the megahertz band, at microwaves the permeability is close to unity. The microwave properties of diluted composites filled with randomly oriented permeable wires are discussed.     

基于Tessier-AAS法的华中大农区污染红土Pb赋存形态非生物转化机制研究

土壤重金属污染已成为人类面临的共同挑战,典型的重金属污染场地包括金属矿山、公路沿线、工业集中区、农业耕地等。对于事关农业安全生产的大农区,土壤超量重金属往往导致农产品品质下降甚至使用价值丧失,由此造成的经济损失不可估量。实际上,农作物体内累积重金属量与土壤“活性”重金属关系更加密切,这部分重金属主要以可交换态存在,在一定条件下能够与碳酸盐结合态、Fe-Mn氧化态、有机结合态和残渣态相互转换。因此,明确土壤条件对重金属有效性的作用规律,有望从源头上降低重金属对农作物的污染风险。基于前期研究成果,以华中大农区酸性网纹红土为检测对象,采用Tessier连续提取-原子吸收光谱法(AAS)揭示不同条件对红土Pb形态转化的非生物调控机制。结果表明：红土样品Pb总量为32.56 mg·kg-1,低于《土壤环境质量标准》一级标准推荐值,但比全国土壤Pb平均含量要高。不同形态Pb含量分布为残渣态>Fe-Mn氧化态>有机结合态>碳酸盐结合态>可交换态,其中残渣态Pb占Pb总量的54.55%。红土pH值通过改变无机胶体和有机质表面电荷量来控制Pb的结合行为和可交换态含量;不同含水率导致红土氧化还原电位差异,进而影响Pb的形态转化行为。此外,秸秆加入量和老化时间也能改变Pb的形态分布,但残渣态Pb含量始终最高。红土Pb的Muller指数I_geo为0.302 5,表明土样采集区人为污染值得注意。Tessier连续提取-AAS法能有效表征红土Pb赋存形态的非生物转化机制。     

Mechanical and optical design for assembly of vascular endothelial cells using laser guidance and tweezers

Laser is applied to guide and tweeze the vascular endothelial cells for assembly. The system is composed of three modules: laser guidance, micro channels and laser tweezers. The micro channel includes the assembly area, main channel and branch channels. The optical module is equipped with laser source, beam splitter, reflectors and lenses. The endothelial cells are delivered to main channel and guided through branch channel to the assembly area by laser. The optical tweezers then move the cells to the proper position. The design of optical modules is conducted for the maximum capability of manipulating cells. The micro channel is designed based on fluid mechanics to minimize the fluidic disturbance to the cells in the assembly area, and is fabricated by photo lithography. Polystyrene micro beads and endothelial cells are successfully guided and tweezed by this approach. The associated escape velocity and dragging force are investigated.