自由基聚合中二硫酯结构及其活性的研究

用密度泛函方法,在B3LYP/6-31G+(d)水平上对三种二硫酯化合物进行了几何构型全优化. 计算了C-S键离解能以及对于自由基的原子自旋密度,并且探讨了它们与化合物活性之间的关系, 分析的结论与实验结论完全一致。同时结论也表明密度泛函理论计算能为C-S键离解能,原子自旋密度变化趋势提供一个很好的预测。     

纬向对称准地转流的非线性稳定性定理

建立了周期域上准地转流在一般的边界条件下对应于Arnold第二定理的非线性稳定性定理。将扰动能量与扰动拟能的上界用初始扰动场的显示表示出来，从而建立了Liapunov意义下的非线性稳定性定理。     

On the average complexity of 3D-Voronoi diagrams of random points on convex polytopes

It is well known that the complexity, i.e. the number of vertices, edges and faces, of the 3-dimensional Voronoi diagram of n points can be as bad as Θ(n²). It is also known that if the points are chosen Independently Identically Distributed uniformly from a 3-dimensional region such as a cube or sphere, then the expected complexity falls to O(n). In this paper we introduce the problem of analyzing what occurs if the points are chosen from a 2-dimensional region in 3-dimensional space. As an example, we examine the situation when the points are drawn from a Poisson distribution with rate n on the surface of a convex polytope. We prove that, in this case, the expected complexity of the resulting Voronoi diagram is O(n).     

解析电喷雾质谱法对感冒药中对乙酰氨基酚的快速检测

基于常压质谱的直接、快速、无需样品预处理检测的优势,该文拓展了其在药物质检领域的应用。采用自行搭建的解析电喷雾(DESI)装置,对常用感冒药对乙酰氨基酚片进行快速质谱检测,无需样品预处理,直接获得药片中有效成分的分子结构信息。为克服基质差异对定量分析的影响,以淀粉为基质构建对乙酰氨基酚模拟药片,在优化的基础上进行定量实验。针对实际药片中高浓度对乙酰氨基酚检测的需要,研究了其在较高浓度范围的定量关系,结果显示,方法对0.35～4.52 mg/mm²范围内的对乙酰氨基酚具有较好的线性关系(r²=0.998 2),定量下限为1.903 ng/mm²,检出限为0.237 ng/mm²,加标回收率为102%～114%。对3种市售的对乙酰氨基酚片进行直接检测,与厂家提供的标准数据相比,相对标准偏差(RSD)为7.2%～12%,表明方法具有较好准确度。该工作很好地证明了DESI-MS在药品快检中的优势,从而为药品质检提供了潜在的高效、可靠的检测手段。     

915 nm宽条形半导体激光器输出特性

为了研究温升对915 nm宽条形应变量子阱半导体激光器输出特性的影响,搭建了基于半导体制冷片(TEC)的双向温控平台对其进行了测试。首先,改变激光器的外表面温度,测量其在不同注入电流时的光功率和波长,并利用CCD相机测量其慢轴发散角。然后,利用计算机仿真软件对激光器的工作状态进行稳态模拟,从而获得了其对应的热分布情况,通过将模拟得到的数据与实验测量的结果进行比较,获得了两者趋于一致的结论:当热功率从2.1 W升高至20.0 W时,慢轴发散角从2.6°增大至5.0°,同时波长发生红移,热透镜焦距减小;激光器波长随温度变化关系的系数约为0.4 nm/℃,器件热阻为1.5 K/W。因此,为了同时获得高的输出功率和稳定的输出波长,有必要将激光器外表面温度精确控制在某一数值,否则波长将会发生漂移;此外,在设计制作高功率半导体激光器时,通过适当增加条宽并采用散热良好的封装结构,可以减小对慢轴发散角的影响。     

A Ru(II)-Based Nanoassembly Exhibiting Theranostic PACT Activity in NIR Region

Photoactivated chemotherapy (PACT) has appealing merits over traditional chemotherapy as well as photodynamic therapy (PDT) by virtue of its spatial and temporal control on drug activity and oxygen-independent mechanisms of action. However, the short photoactivation wavelengths, e.g., visible light–activated Ru(II)-based PACT agents, limit the clinical application severely. In this work, a facile construction of supramolecular nanoparticles from a poly(ethylene glycol) (PEG)-modified [Ru(dip)₂(py-SO₃)]⁺ (abbreviated as Ru-PEG, dip = 4,7-diphenyl-1,10-phenanthroline, py-SO₃ = pyridine-2-sulfonate) and 1,3-phenylenebis(pyren-1-ylmethanone) (BP) is shown. While Ru-PEG may undergo photoinduced ligand dissociation and release anticancer species of [Ru(dip)₂(H₂O)₂]²⁺, BP has extremely large two-photon absorption cross sections (δ₂) in the NIR region and intense fluorescence over the wavelengths where Ru-PEG has strong absorption. Thus, two-photon excitation of BP followed by an efficient Förster resonance energy transfer (FRET) from BP to Ru-PEG may lead to a potent inactivation against cisplatin-resistant cancer cells and 3D multicellular tumor spheroids (MCTSs). The residue fluorescence of BP also allows the cellular uptake of the particles to be visualized. This work provides a universal and convenient strategy to realize theranostic PACT in the ideal phototherapeutic window of 650–900 nm.     

Advantages of Adaptive Speckle Filtering Prior to Application of Iterative Deconvolution Methods for Optical Coherent Tomography Imaging

The axial resolution of optical coherence tomography (OCT) is closely related to the light source spectrum width. Unfortunately, most basic sources providing the required power for decent OCT image have narrow spectra, which generate a resolution loss. Assuming the OCT system is linear shift-invariant, we can consider the system output as the convolution of the theoretical signal with a system impulse response due to this spectrum narrowness. It becomes then possible to enhance this resolution through iterative deconvolution methods (IDM). However those methods have a significant drawback, as they usually significantly enhance speckle, which is another consequence of the source spectrum narrowness. To compensate this, we rely on preliminary speckle filtering, and especially the adaptative ones, which allow tackling the speckle without blurring the image. We first studied enhancement proposed by most popular IDMs on OCT images, and then the effect of preliminary adaptive speckle filtering (ASF) by different common adaptive methods. Then, among those methods, we combined Frost filter and Richardson-Lucy deconvolution in the appropriated way; this way we both enhanced resolution by 2 and reduced speckle (raising CNR from 0.7 to 1.3)     

给水加热型联合循环的变工况性能

在联合循环改造的各种方案中,给水加热型具有投资少、改动少、耗用优质燃料较少、尤其是简单易行及技术难度小等特点,因此在我国现有的技术经济水平、特别是以煤为主的国情下,有一定应用市场。本文分析比较了多种变工况运行方式的性能及可能出现的问题,并在此基础上提出综合性能较好的运行模式。     

基于深对流云目标的风云二号可见光通道辐射定标

介绍了一种采用深对流云目标对风云二号(FY-2)扫描辐射计可见光通道进行辐射定标的方法。以深对流云作为辐射定标参考载体,以AQUA/MODIS获得的深对流云反射率作为辐射基准参考,以GOME-2和辐射模式模拟的DCC光谱进行了光谱响应函数的修正,评估FY-2系列卫星的可见光通道辐射定标精度及其长序列衰减趋势。结果表明：(1)FY-2可见光通道存在不同程度的衰减,FY-2D,FY-2E和FY-2F的年衰减率分别约为1.67%,1.69%和0.81%;(2)与国际推荐的参考仪器AQUA/MODIS的DCC反射率基准相比,风云二号可见光通道业务定标结果与之存在显著差异,其相对偏差了分别达到了39.9%,29%和19.2%。(3)FY-2卫星在轨期间,可见光通道存在一定程度的周期性的波动和跳跃现象。借助深对流云目标很好地实现了FY-2系列气象卫星的可见光辐射定标,获取的辐射定标结果已经作为业务定标更新的重要依据。     

ZnO–SnO2 branch–stem nanowires based on a two-step process: Synthesis and sensing capability

ZnO–SnO₂ branch–stem nanostructures were realized on a basis of a two-step process. In step 1, SnO₂-stem nanowires were synthesized. In step 2, ZnO-branch nanowires were successfully grown on the SnO₂-stem nanowires through a simple evaporation technique. We have pre-deposited thin Au layers on the surface of SnO₂ nanowire stems and subsequently evaporated Zn powders on the nanowires. The ZnO branches, which sprouted from the SnO₂ stems, had diameters in a range of 30–35 nm. As-synthesized branches were of single crystalline hexagonal ZnO structures. Since the branch tips were comprised of Au-containing nanoparticles, the Au-catalyzed vapor–liquid–solid growth mechanism was more likely to control the growth process of the ZnO branches. To test a potential use of ZnO–SnO₂ branch–stem nanostructures in chemical gas sensors, their sensing performances with respect to NO₂ gas were investigated, showing the promising potential in chemical gas sensors.