Molecular dynamics study of structural evolution of aluminum during rapid quenching under different pressures

We present a molecular dynamics simulation for liquid Al during the rapid quenching under different pressures. The pair analysis technique and the probabilities of bond energy distribution of inherent structures have been employed to reveal the structural characteristics of liquid and glassy Al. During the liquid-glass quenching process, the bond pairs representing the degree of icosahedral short-range ordering are largely enhanced, whereas the bond pairs being related to fcc and hcp crystalline order increase at first then decrease. The pressure effect on various bond pairs for liquids is larger than for glasses. Two kinds of bond pairs, which exist in large proportion in the amorphous, are demonstrated for the transformation from 1431 to 1541 bond pairs when decreasing temperature or increasing pressure below glass transformation temperature (T_g). Although the sum of these two pairs keeps unchanged below T_g, the role of them is like a bridge which links another two different kinds of bonded pairs, icosahedral ordering and crystalline ordering pairs.     

Effects of rapid thermal annealing on the structural and electrical properties of Na-doped ZnMgO ?lms

Rapid thermal annealing (RTA) is a general approach to improve the crystallinity of thin solid films. In this study, we investigated the effects of RTA on the structural and electrical properties of Na-doped ZnMgO ?lms grown by pulsed laser deposition. X-ray diffraction (XRD) results showed that the crystallinity of the Na-doped ZnMgO ?lms was improved with RTA at 400-700 °C, and the grain size became larger as the annealing temperature increased. Moreover, room-temperature photoluminescence (PL) measurements demonstrated decent optical quality of the as-deposited and annealed Na-doped ZnMgO ?lms. Hall-effect measurements showed that the hole concentration increased from 4.9 × 10¹⁴ to 6.6 × 10¹⁵ cm⁻³ to 1.9 × 10¹⁷ to 8.3 × 10¹⁷ cm⁻³ while the resistivity and the Hall mobility decreased after the RTA treatments. The conduction type of the films converted from p to n when the annealing temperature is higher than 800 °C. Therefore a wide temperature window to obtain reasonable p-type Na-doped ZnMgO films by RTA is achieved. It is important because RTA is generally needed to obtain p-type Ohmic contact in the fabrication processes of light-emitting diodes (LEDs).     

基于激光诱导水拉曼抑制法的油膜厚度测量方法研究

为了实现水体表面油膜厚度的快速测量分析,以266 nm的激光作为探测系统的激发光源,基于激光诱导水拉曼散射光谱检测技术,通过获取不同种类不同厚度油膜存在下水拉曼光谱信息,建立油膜厚度反演模型。采用高斯函数拟合法校正了荧光光谱对拉曼光谱的干扰。然后根据水拉曼抑制法结合非线性最小二乘优化算法,建立油膜厚度反演模型。结果表明：对92#汽油、0#柴油、美孚机油20w-40、壳牌润滑油10w-40、采埃孚变速箱油AG6和原油油膜能探测到的油膜厚度范围为0.19~379.22 μm。采用水拉曼光谱-油膜厚度反演模型预测油膜厚度的平均相对误差在8.14%~15.81%之间。该方法能实现实验室条件下对微米级油膜的测量。     

Computing parallel curves on parametric surfaces

Generating parallel curves on parametric surfaces is an important issue in many industrial settings. Given an initial curve (called the base curve or generator) on a parametric surface, the goal is to obtain curves on the surface that are parallel to the generator. By parallel curves we mean curves that are at a given distance from the generator, where distance is measured point-wise along certain characteristic curves (on the surface) orthogonal to the generator. Except for a few particular cases, computing these parallel curves is a very difficult and challenging problem. In fact, only partial, incomplete solutions have been reported so far in the literature. In this paper we introduce a simple yet efficient method to fill this gap. In clear contrast with other existing techniques, the most important feature of our method is its generality: it can be successfully applied to any differentiable parametric surface and to any kind of characteristic curves on surfaces. To evaluate our proposal, some illustrative examples (not addressed with previous methods) for the cases of section, vector-field, and geodesic parallels are discussed. Our experimental results show the excellent performance of the method even for the complex case of NURBS surfaces.     

车载大功率DC/DC电源变换器半实物仿真验证测试方法

介绍了一种车载大功率DC/DC电源变换器(以下简称DC/DC)的测试方法,运用V模式理念并结合半实物仿真验证测试方法对DC/DC的技术方案进行了全数字仿真验证测试、对DC/DC的控制电路部分进行了快速控制原型仿真验证测试、对DC/DC的功率电路部分进行了硬件在环仿真验证测试、对集成功率及控制电路的DC/DC进行了功率硬件在环验证测试,并根据测试结果又进行了迭代验证测试。通过半实物验证测试,对DC/DC各项设计参数的正确性及性能指标符合性进行验证测试,保证DC/DC技术方案的合理可行。     

Sub-2 microm HPLC coupled with sub-ppm mass accuracy for analysis of pharmaceutical compound libraries

Recent advances in accurate mass analysis are poised to allow the high-throughput production of accurate mass data on many more compounds than was previously available. It is shown that sub-ppm mass accuracy (producing elemental compositions) can be obtained on a simple TOF mass spectrometer operating in the manufacturer's standard mode. Concomitantly, there have been important technological advances in LC with respect to speed of analysis using sub-2 microm particle columns. Much of the sub-2 microm work in the literature has been under the label ultra performance LC (UPLC), however, we show that very high-speed results can be obtained using other manufacturer's pumps by using elevated column temperatures. Using elevated temperatures, HPLC peak widths on the order of 1 s can be obtained. We report the coupling of these two technologies (sub-ppm mass accuracy MS with high-speed HPLC) for the rapid analysis of compounds entering pharmaceutical libraries.     

线型低密度聚乙烯的快速鉴定

采用对样品进行液氮淬火及溴化处理的制样方法,以期达到消除分子晶体场及分子链烯类端基对分析谱带的影响和干扰,结果表明:(1) 1 378 cm-1甲基对称变形振动谱带强而尖锐,和1 368 cm-1亚甲基面外摇摆振动谱带清晰分开,表明分子链上只存在一种单一的支链;(2)890 cm-1附近不存在表征长支链的甲基面内摇摆振动峰,只有772 cm-1附近存在表征乙基支链的亚甲基面内摇摆振动峰.成功地鉴定了以1-丁烯为共聚单体的线型低密度聚乙烯,方法简便、快速,为鉴定其他类的以烯烃为共聚单体的线型低密度聚乙烯(LLDPE)提供了重要思路.     

基于底物内标的蜂蜜中硝基呋喃妥因拉曼信号校正方法

针对表面增强拉曼光谱信号重复性欠佳的问题,利用实验室自行搭建的拉曼点检测系统,以蜂蜜中硝基呋喃妥因兽药为检测对象,探讨了基于蜂蜜固有内标的硝基呋喃妥因表面增强拉曼峰强校正方法。首先通过含不同浓度硝基呋喃妥因蜂蜜样品及硝基呋喃妥因标准品的拉曼光谱对比分析,确定739 cm-1处蜂蜜拉曼特征位移作为底物蜂蜜的内标峰,用比值法校正硝基呋喃妥因1 353和1 612 cm-1处拉曼特征峰强用于蜂蜜中硝基呋喃妥因定量分析。相同条件下分别采集了浓度为20 mg·kg-1的硝基呋喃妥因蜂蜜样品表面增强拉曼光谱30次,1 353和1 612 cm-1处硝基呋喃妥因特征峰强相对标准偏差（RSD）分别为11.515 6%和11.162 5%,利用739 cm-1处蜂蜜拉曼特征峰强作为内标分别校正1 353和1 612 cm-1处硝基呋喃妥因拉曼特征峰强后相对标准偏差分别降为4.852 6%和4.733 2%,显著提升了表面增强拉曼特征峰强的重复性和稳定性。因为仪器系统误差及表面增强过程中不可控因素引起的人为误差等对样品表面增强光谱中739 cm-1处蜂蜜特征峰强和1 353和1 612 cm-1处硝基呋喃妥因特征峰强的影响是完全相同的,所以通过内标比值法可以有效消除和减少拉曼信号稳定性和重复性差的问题。最后采集硝基呋喃妥因浓度范围为0.4~20 mg·kg-1的69个蜂蜜样品,基于硝基呋喃妥因1 353和1 612 cm-1处拉曼特征峰强和蜂蜜739 cm-1处拉曼特征峰强比值,分别建立了一元线性回归预测模型和多元线性回归模型,其中基于蜂蜜739 cm-1处内标校正硝基呋喃妥因1 612 cm-1处拉曼特征峰强的一元线性回归模型效果最佳,与校正前相比具有更高的精度和预测能力。该模型校正集决定系数（R2_C）和验证集决定系数（R2_Ｖ）分别为0.971 2和0.969 6,校正集均方根误差（RMSEC）和验证集均方根误差（RMSEP） 分别为1.115 1和1.242 2,相对分析误差（RPD）为4.306 0。结果表明,被测底物本身持有固有内标的样品可无需加入额外的内标物,简单用内标比值法可以有效消除仪器的系统误差以及表面增强剂与样品的混合时间等对拉曼信号强度的影响,显著提高了拉曼特征信号的重复性和稳定性,为表面增强拉曼光谱定量分析提供了技术参考。     

基于荧光光谱分析的农药残留检测研究进展

在农业生产中施用农药可提高农产品的产量,然而农药的过量使用也威胁着我国农产品的质量安全,因此对农产品的农药残留进行快速有效的检测成为农业生产大环境下的迫切要求。荧光光谱分析技术具有突出的高灵敏度以及有利的时间标度,对多组分农药残留检测具有良好的分辨能力,与气相色谱法、液相色谱法、气-质联用法等农药残留检测方法相比具备前处理简单、检测速度快等优点,在复杂的农药残留检测环境中有较大的优势。介绍了基于荧光光谱分析技术的农药残留快速检测方法,概述了传统的荧光光谱分析方法在农药残留检测上的应用,以及荧光光谱分析结合同步-导数法、三维荧光光谱、人工神经网络,生物传感器,金属纳米材料等方法与技术用于农药残留检测的研究发展现状,分析了基于荧光光谱分析的农药残留检测现阶段仍存在的局限与挑战,以及未来发展趋势。荧光光谱分析技术在农药残留检测上的普遍推广及应用需通过荧光检测仪器不断朝集成化、模块化发展来实现,使得检测更快捷高效。     

A Rapid Method For the Simultaneous Estimation Of Acetyl Salicylic And Salicylic Acids In Body Fluids

Abstract

A rapid spectroscopic method for the simultaneous estimation of acetylsalicylic and salicylic acids in distilled water, guinea pig gastric juice and guinea pig plasma is described.

apid Method For the Simultaneous Estimation Of Acetyl Salicylic And Salicylic Acids In Body Fluids