光谱导数Kalman滤波同时测定苯酚-邻氯苯酚和2,4二氯苯酚

文中提出了一个新的、稳定的光谱导数Kalman滤波紫外分光光度法同时定量分析方法,并且成功地将其应用于极难分辨的苯酚-邻氯苯酚和2,4二氯苯酚三组分混合体系的同时测量.选择分析光谱导数的原因是其不仅包含着吸光度,还包括在指定波长位置变化趋向等更多的信息量,这样更利于在吸收峰重叠的位置捕捉有较大差异的信号.利用Kalman滤波可以解决由光谱导数而引起的噪声放大问题,也可以过滤源于实验的噪声以及来自传递模型误差.在260～290 nm区间测量了30组浓度各自在1～10 mg·L-1范围的苯酚-邻氯苯酚和2,4二氯苯酚标准混合溶液紫外吸收光谱图.利用分段延伸高次多项式回归模拟求导准确获得吸光度导数,并且利用偏最小二乘法将其制作成Kalman滤波标准工作系数矩阵.通过随机线性离散系统的Kalman滤波器最优平滑计算,对混合体系中的各组分进行定量分析.回收实验显示出,光谱导数Kalman滤波分析法应用于本实验的极难分辨的三组分体系,得到了非常高的回收率,并且在整个实验范围内光谱导数Kalman滤波分析法具有非常好的稳定性.     

High-power continuous-wave operation of a diode-pumped laser at

The continuous-wave laser properties of an efficient diode-pumped Nd:GdVO₄ crystal operating at formed with a simple plane-concave cavity have been studied. With the incident pump power of 21 W, an output power of 6.9 W was obtained, giving an optical conversion efficiency of 32.8% and a slope efficiency of 35.3%. The laser characterization of two different Nd³⁺-doped concentration of Nd:GdVO₄ crystals were studied.     

Zr4Al2高压下热动力学性质的第一性原理研究

本文主要通过平面波赝势密度泛函理论的第一性原理计算方法,采用了广义梯度近似（GGA）交换相关函数,研究了六角结构的Zr4Al2的EOS态方程和热动力学性质。通过采用了声子效应的准谐近似德拜模型,我们成功得到了晶胞体积V随温度以及V/V0、德拜温度Θ、热熔CV 随压强P的变化关系。另外,我们还研究了热膨胀系数α及格林参数γ随温度和压强的变化关系,计算结果表明格林参数和热膨胀系数随温度的升高而增加,但是在较高的温度下,热膨胀系数几乎不受温度的影响。     

白光LED用Ba3La（PO4）3∶Dy3+荧光粉的制备与发光性能

通过高温固相法合成了一系列Ba3La1-x(PO4)3∶xDy3+荧光粉材料。利用XRD测量样品的物相,结果显示样品为纯相Ba3La(PO4)3晶体。样品的激发光谱由一系列宽谱组成,峰值分别位于322,347,360,386,424,451 nm。在347 nm激发下,荧光粉在482 nm(4F9/2→6H15/2)和575 nm(4F9/2→6H13/2)处有很强的发射。研究了不同Dy3+掺杂浓度对样品发射光谱的影响,当Dy3+摩尔分数x=0.10时出现猝灭现象,浓度猝灭机理为电偶极-电偶极相互作用。确定了不同Dy3+掺杂浓度的Ba3La(PO4)3∶Dy3+的荧光寿命。Ba3La(PO4)3∶Dy3+荧光粉发射光谱的色坐标位于白光区域。     

邻硝基苯甲醛缩对乙酰基苯胺希夫碱的结构与光谱的理论研究

利用实验方法测定了标题化合物的紫外吸收光谱、荧光发射光谱和相对荧光量子产率,结果表明该化合物具有较强的荧光性质。采用密度泛函理论(density functional theory, DFT)中的杂化密度泛函B3LYP方法,在6-311G(d)基组水平上对该化合物基态分子构型进行了几何结构全优化,得到了其最稳定构型、总能量及HOMO与LUMO能级差。研究结果说明：分子具有较强的芳香性和较大的共轭体系。振动频率分析说明,标题分子优化后的结构稳定。将优化后的基态结构应用含时密度泛函理论(TD-DFT),在B3LYP/6-311G水平上计算并研究了此化合物的吸收光谱。用单激发组态相互作用(single-excitation configuration interaction, CIS)法优化了标题分子的激发态构型,并在此基础上用TD-DFT//B3LYP/6-311G方法计算了这种化合物的发射光谱。结果表明,理论计算的光谱数据与实验结果较吻合。     

(Ni0.8Zn0.2Fe2O4)epoxy-PZT双层膜中的磁电效应

讨论了Ni_0.8Zn_0.2Fe₂O₄ (NZFO)与锆钛酸铅(PZT)的双层膜结构样品的磁电(ME)效应.NZFO粉料由溶胶-凝胶法制成，再经900℃热压，并高温烧结.在该双层膜中测量到了很强的磁电相互作用.发现横向的磁电效应比纵向效应大一个数量级，并且随NZFO烧结温度的提高而增加.当烧结温度从950℃上升到1380℃时，横向ME电压系数(α_E)的最大值变化范围为25.6 mV Am^-2≤α_E≤199.6 mV Am^-2.理论分析显示NZFO-PZT双层膜样品中ME效应源于NZFO与PZT之间相对良好的磁电耦合. 关键词： 镍铁氧体 PZT 热压法 ME效应     

闪光照相中FXRMC和MCNP4B的散射比较研究

 散射问题是高能辐射成像研究中的一个重要问题,采用蒙特卡罗模拟来确定散射对提取客体信息的影响是一种重要的研究手段。简单介绍了FXRMC和MCNP4B程序的特点及其记录方式;在确保相同输入参数的条件下,针对不同的照相模型进行了对比计算。结果表明两个程序计算的散射照射量相对差别小于5%,说明这两个程序具有较高的符合程度。通过与实验结果的比较发现,这两个程序模拟的散射分布与实验结果基本一致,均可用于高能闪光照相的模拟研究。还给出了在散射检验方面的一些建议。     

Vibrational spectra of (NH4)3ZnCl5

IR and Raman spectra of (NH₄)₃ZnCl₅ have been recorded. The observed spectra have been analysed on the basis of the vibrations of ZnCl ₄ ²⁻ and NH ₄ ⁺ ions. The appearance of multiple Raman bands indicates the presence of two different types of ammonium ions. The effect of anisotropic crystalline field over the ZnCl₄ and NH₄ tetrahedra is also discussed. The assignment of internal modes has been verified by the potential energy distribution calculations.     

Multivariate optimization and comparison between conventional extraction (CE) and ultrasonic-assisted extraction (UAE) of carotenoid extraction from cashew apple

Carotenoids are an essential component of cashew and can be used in pharmaceuticals, cosmetics, natural pigment, food additives, among other applications. The present work focuses on optimizing and comparing conventional and ultrasound-assisted extraction methods. Every optimization step took place with a 1:1 (w:w) mixture of yellow and red cashew apples lyophilized and ground in a cryogenic mill. A Simplex-centroid design was applied for both methods, and the solvents acetone, methanol, ethanol, and petroleum ether were evaluated. After choosing the extractor solvent, a central composite design was applied to optimize the sample mass (59–201 mg) and extraction time (6–34 min). The optimum conditions for the extractor solvent were 38% acetone, 30% ethanol, and 32% petroleum ether for CE and a mixture of 44% acetone and 56% methanol for UAE. The best experimental conditions for UAE were a sonication time of 19 min and a sample mass of 153 mg, while the CE was 23 min and 136 mg. Comparing red and yellow cashews, red cashews showed a higher carotenoid content in both methodologies. The UAE methodology was ca. 21% faster, presented a more straightforward composition of extracting solution, showed an average yield of superior carotenoid content in all samples compared to CE. Therefore, UAE has demonstrated a simple, efficient, fast, low-cost adjustment methodology and a reliable alternative for other applications involving these bioactive compounds in the studied or similar matrix.     

Unsupported gold nanocones as sonocatalytic agents with enhanced catalytic properties

Gold catalysts have attracted attention for enabling sustainable chemical processes under ambient conditions. This reactivity is attributed to the small size of the catalysts (<5 nm); however, their size also creates difficulty when removing from product streams and often require rare-metal additives to enhance reaction rate kinetics, thereby limiting the environmental benefits of these catalysts. Comparatively, submicron gold catalysts are easier to separate but are much less reactive under ambient conditions. In this study, we synthesized submicron gas-stabilising gold nanocones (gs-AuNCs) that are acoustically responsive to afford greater reaction rates than other conventional gold catalysts. We explore the catalytic performance of acoustically responsive gs-AuNCs exposed to focussed ultrasound at 5.0 MPa peak negative pressure and 1.1 MHz center frequency. Cavitation nucleated from gs-AuNCs significantly increased the sonocatalytic degradation of water pollutants without the need for co-catalysts. The ability to amplify catalysis with ultrasound by tailoring the morphology of the catalyst to control cavitation opens new paths for future designs of sonocatalysts that may enable a sustainable chemical approach needed for a broad range of industrial processes.