Density functional theory study on a fluorescent chemosensor device of aza‐crown ether

Three derivatives of alkyl anthracene covalently bonded to aza‐18‐crown‐6 at the nitrogen position, anthracene(CH₂)_n, (n = 1–3) which act as an on–off fluorogenic photoswitch have been theoretically studied using a computational strategy based on density functional theory at B3LYP/6‐31 + G(d,p) method. The fully optimized geometries have been performed with real frequencies which indicate the minima states. The binding energies, enthalpies and Gibbs free energies have been calculated for aza‐18‐crown‐6 ( L ) and their metal complexes. The natural bond orbital analysis is used to explore the interaction of host–guest molecules. The absorption spectra differences between L and their metal ligands, the excitation energies and absorption wavelength for their excited states have been studied by time‐dependent density functional theory with the basis set 6‐31 + G(d,p). These fluorescent sensors and switchers based on photoinduced electron transfer mechanism have been investigated. The PET process from aza‐crown ether to fluorophore can be suppressed or completely blocked by the entry of alkali metal cations into the aza‐crown ether‐based receptor. Such a suppression of the PET process means that fluorescence intensity is enhanced. The binding selectivity studies of the aza‐crown ether part of L indicate that the presence of the alkali metal cations Li⁺, Na⁺ and K⁺ play an important role in determining the internal charge transfer and the fluorescence properties of the complexes. In addition, the solvent effect has been investigated. Copyright © 2014 John Wiley & Sons, Ltd.     

基于单个BBO晶体载波包络相位稳定的高效率光参量放大器

基于单个BBO非线性晶体,利用非共线光参量放大技术,研究了载波包络相位稳定的高效率可调谐近红外脉冲产生.以载波包络相位稳定的飞秒激光放大系统产生的白光作为种子光,注入一个二类匹配的二级光参量放大器,在1350 nm波段获得抽运-信号光34%的转换效率.利用f—2f光谱相干测量技术,放大脉冲载波包络相位的抖动30 min内小于137 mrad.该方法提供了一种简单高效的载波包络相位稳定的红外脉冲产生技术.     

飞秒激光光刻波导偏振器

飞秒激光诱导折射率变化提供了一种灵活的三维光子器件制作手段.飞秒激光光刻的II类波导具有偏振导光特性,可以作为波导偏振器,但是对于要保留的偏振分量损耗太大.本文阐述了一种利用飞秒激光在熔融石英中制作的新型低损耗波导偏振器.它由中间的一根I类波导及两侧的两根II类纳米光栅轨迹构成.基于飞秒激光诱导的纳米光栅的偏振依赖散射特性,II类纳米光栅轨迹能够对I类波导的倏逝场进行调制.偏振方向垂直于纳米光栅的模式相对于偏振方向平行于纳米光栅的模式有更大的散射损耗,因此导通的是偏振方向平行于纳米光栅的模式.研究了消光比随I类波导与II类纳米光栅轨迹之间的间距的变化关系,选择一个最佳间距来进一步研究消光比随II类纳米光栅轨迹长度的变化关系.在间距6 μm,II类纳米光栅轨迹扫描长度6 mm处实现了最大15.91 dB的消光比.通过增加II类轨迹的长度或者数量,很容易得到更高的消光比.     

Enhanced photoluminescence of CdSe quantum dots by the coupling of Ag nanocube and Ag film

The coupling of local surface plasmon(LSP) of nanoparticle and surface plasmon(SP) mode produced by metal film can lead to the enhanced electromagnetic field, which has an important application in enhancing the fluorescence of quantum dots(QDs). Herein, the Ag nanocube and Ag film are used to enhance the fluorescence of CdSe QDs. The enhancement is found to relate to the sizes of the Ag nanocube and the thickness of the Ag film. Moreover, we also present the fluorescence enhancement caused by only SP. The result shows that the coupling between metal nanoparticles and metal film can realize larger field enhancement. Numerical simulation verifies that a nanocube can localize a strong electric field around its corner. All the results indicate that the fluorescence of QDs can be efficiently improved by optimizing the parameters of Ag film and Ag cubes.     

非晶InGaZnO薄膜晶体管驱动OLED像素电路的仿真研究

为解决非晶InGaZnO薄膜晶体管(a-IGZO TFT)因其阈值电压漂移而导致的OLED电流衰减的问题,本文研究了基于a-IGZO TFT的有源矩阵有机发光显示(AMOLED)像素电路的阈值电压补偿问题。利用实验室制备的a-IGZO TFT器件进行参数提取后建立的SPICE仿真模型并进行仿真计算,对电压驱动型2T1C和4T1C的像素电路进行稳定性的比较研究,证明了4T1C电路对阈值漂移有非常好的补偿效果,并指出增加存储电容值和驱动TFT的宽长比可有效提高OLED电流的保持能力。     

Preparation of non-oriented silicon steel with high magnetic induction using columnar grains

Columnar grains can lead to detrimental surface ridging and an inhomogeneous microstructure, although their {1 0 0}〈0 v w〉 texture is considered desirable due to their good magnetic properties in non-oriented silicon steel. Based on the hereditary tendency of {1 0 0}〈0 v w〉 texture, the effects of lubrication and heating rate on texture and on final magnetic properties were investigated using a cast slab containing 100% columnar grains. Hot rolling with lubrication, normalization at low heating rate, two-stage cold rolling, and final annealing at 1000 °C helped achieve high performance. As a result, a new non-oriented silicon steel with high magnetic induction (B₅₀=1.82 T) and low core loss (P_1.5=2.35 W/kg) was prepared. The possibility of further performance optimization was also discussed.     

结构与参量不确定的网络与网络之间的混沌同步

进行了结构与参量不确定的网络与网络之间的混沌同步研究．通过设计适当的控制输入,不但实现了两个复杂网络之间的混沌同步,而且网络节点状态方程中的未知参量和网络内部节点之间的耦合强度也被同时确定．通过采用具有调制损耗的CO2激光器的状态方程进行仿真实验,发现网络与网络之间的同步性能非常稳定．     

非简并Λ型三能级原子的速度选择相干布居俘获

研究了非简并Λ型三能级原子速度选择相干布居俘获与原子能级结构的非对称性以及原子-激光失谐之间的关系.指出相对于简并、共振情况，原子动量分布的概率峰峰值降低、最可几动量发生变化，而且原子的俘获时间也变得很长.     

三维荧光结合三阶校正算法快速检测水中酚类化合物

苯酚和麝香草酚等酚类化合物对人体和动植物有着严重危害,且这些酚类化合物往往同时存在于水体。由于苯酚和麝香草酚的激发和发射光谱重叠严重,常规荧光方法不能实现直接快速测定。基于三维荧光光谱结合四维平行因子（4-PARAFAC）算法,对存在未知干扰物的湖水中苯酚和麝香草酚进行定性和定量分析。利用三维平行因子和四维平行因子算法分解光谱数据,探索三阶校正算法的“三阶优势”。通过引入温度维来构建四维数据阵,将不同温度下扫描得到的激发发射矩阵沿样本维叠加得到四维数据阵,结合基于四维平行因子的三阶校正算法对目标分析物进行定性定量分析。为避免溶剂散射和仪器的影响,需要对扫描得到的激发发射矩阵信号进行预处理。通过空白扣除法和Delaunay三角内插值法去除激发发射矩阵中散射信号,再进一步进行激发发射校正,得到真实光谱。然后分别使用基于平行因子的二阶校正算法和基于四维平行因子的三阶校正算法对光谱数据进行分析,对比两种算法的分析结果。结果表明,四维数据阵并不是三维激发发射矩阵简单的叠加,得到的四维数据可能含有丰富的高维信息,有助于改善对分析物的测量结果。四维平行因子算法解析得到的湖水中苯酚和麝香草酚的平均回收率分别为97.7%±9.2%和96.5%±8.8%,预测均方根误差为0.047和0.057 μg·mL-1,预测相对误差低于10%,分析结果优于三维平行因子（平均回收率分别为105.7%±15.3%和111.0%±3.6%,预测均方根误差为0.090和0.056 μg·mL-1,预测相对误差高于10%）。实验表明,样本中存在复杂干扰背景和数据共线性严重时,三阶校正算法能够得到比二阶校正算法更满意的结果,为复杂体系中苯酚和麝香草酚的检测提供了可靠方法。     

工矿业城市区域水质参数高光谱定量反演

工矿业城市区域易受工业活动、矿产开采影响,使其水环境遭受不同程度的破坏,以至于水体污染问题突出。当前常规水质监测主要采用“以点代面”的工作方式进行野外采样及其室内化验分析,然而环境复杂多变,空间差异大,导致调查点代表性受限,整体精度不高,效率低下,更难以实现区域性动态监测。以因矿兴市的矿业重镇湖北黄石大冶市为研究区,同步开展无人机高光谱航飞、地面光谱测量和水体样品采集测试,分别获得具有49个波段的高光谱影像数据和光谱分辨率为1 nm的水体光谱曲线,其中影像数据波谱范围为505~890 nm,光谱分辨率为7.78 nm,空间分辨率为30 cm。对获取的高光谱影像和光谱数据剔除异常值、光谱定标、辐射校正等预处理后,对比分析研究区内水体的不同光谱吸收、反射及光谱曲线形态特征信息,从而提取出高光谱影像和测量光谱的反射光谱曲线形态特征、去包络线后光谱曲线形态特征、三阶求导后光谱曲线形态特征和光谱四值编码共四大类25个光谱特征。采用皮尔森相关系数分析样品水质参数与光谱特征之间的相关性,以此筛选出存在显著相关的水质参数与光谱特征。在此基础上,采用逐步回归分析方法筛选出最大反射率及其波长位置、对称度、光谱编码Ⅲ、三阶导最大及最小值等光谱特征作为模型变量,构建出水质参数的多元线性反演模型,并对模型进行F检验和t检验。将检验后的反演模型推广运用于研究区内高光谱影像,获得尾矿库、河流、湖泊等典型区域的水质参数反演结果,从而实现“由点到面”水质参数信息的快速获取。结果显示水质参数pH、硬度（Ca2++Mg2+）、钾与氯离子比值（K+/Cl-）、镁与碱度比值[Mg2+/(HCO3-+CO2-₃)]的反演精度较高,其pH的判定系数R2最小为0.669,镁与碱度比值的判定系数R2最大为0.895,相对均方根误差均小于28%;而总溶解固体（TDS）反演精度较低,其判定系数R2仅为0.463,相对均方根误差达36.762%。提出了一种基于光谱曲线形态特征的高光谱遥感水质参数定量反演模型方法,实现了pH值、硬度、镁离子与碱度之比等水质参数的高光谱定量反演,为区域水环境动态监测提供了新方法。