Electronic properties of anatase TiO2 doped by lanthanides: A DFT+U study

The effects of mono-doping of 4f lanthanides with and without oxygen vacancy defect on the electronic structures of anatase TiO₂ have been studied by first-principles calculations with DFT+U (DFT with Hubbard U correction) to treat the strong correlation of Ti 3d electrons and lanthanides 4f electrons. Our results revealed that dopant Ce is easy to incorporate into the TiO₂ host by substituting Ti due to its lower substitutional energy (∼−2.0 eV), but the band gap of the system almost keeps intact after doping. The Ce 4f states are located at the bottom of conduction band, which mainly originates from Ti 3d states. The magnetic moment of doped Ce disappears due to electron transfer from Ce to the nearest O atoms. For Pr and Gd doping, their substitutional energies are similar and close to zero, indicating that both of them may also incorporate into the TiO₂ host. For Pr doping, some 4f spin-down states are located next to the bottom of the conduction band and narrow the band gap of the doping system. However, for Gd doping, the 4f states are located in deep valence band and there is no intermediate band in the band gap. The magnetic moment of dopant Gd is close to the value of isolated Gd atom (∼7 μB), indicating no overlapping between Gd 4f with other orbitals. For Eu, it is hard to incorporate into the TiO₂ host due to its very higher substitutional energy. The results also indicated that oxygen vacancy defect may enhance the adsorption of the visible light in Ln-doped TiO₂ system.     

Spectral indices to assess the carotenoid/chlorophyll ratio from adaxial and abaxial leaf reflectance

The ratio between the carotenoid and chlorophyll concentrations can indicate the physiology and phenology of plants. Most of the vegetation indices related to the ratio between the carotenoid and chlorophyll contents only consider the reflectance from the adaxial leaf surface. In this study, it was found that the leaf reflectance from the abaxial surface is lower than that of the adaxial surface in the visible wavelength region. On the contrary, the reflectance is higher on the adaxial surface in the near-infrared wavelength region. The difference ratio index resulted in the best correlation with the carotenoid/chlorophyll ratio and was the most robust among all the spectral indices studied when the spectral information on the adaxial and abaxial surfaces was pooled. The result indicated that this index can accurately estimate the carotenoid/chlorophyll ratio because of the insensitivity to the differences between adaxial and abaxial leaf surfaces.     

跟踪微分器在陀螺信号去噪方面的应用

为了提高航空光电稳定平台的视轴稳定精度,采用跟踪微分器作为滤波器,对输入信号进行滤波,改善随机噪声对控制精度带来的负面影响。跟踪微分器会产生相位延迟,根据它得到的滤波信号及其微分信号,采用预报方法对滤波后的信号进行补偿。算法不依赖对象模型,计算量较小,易于实现。本文阐述了该算法的离散数学表达式,给出数值仿真分析,并在某型航空光电稳定平台上进行实验验证。结果表明:相较于巴特沃斯滤波器,跟踪微分器提高了阶跃响应的性能,最大超调量减少10.5%,上升时间缩短了4.5 ms,调整时间缩短50 ms。基本满足控制系统的实时性、快速性、稳定可靠、精度高、抗干扰能力强等要求。研究表明跟踪微分器对于航空光电稳定平台的精度提高,有比较好的实用价值。     

不同产地亚麻籽矿物质元素及脂肪酸组成的主成分分析

亚麻籽是一种具有食用与药用价值的生物质,富含多种营养物质与矿物质元素。我国是亚麻籽的主要产地之一,为探讨不同产地亚麻籽中矿物质元素与脂肪酸组成的主要特征成分,采用电感耦合等离子体质谱法(ICP-MS)分析了10个产地亚麻籽中的17种矿物质元素,利用气相色谱-质谱联用法(GC-MS)分析了于相同条件下提取的10个产地亚麻籽油脂中的脂肪酸组成。采用主成分分析法对10个产地亚麻籽中的矿物质元素及脂肪酸组成进行了分析,探讨了不同产地亚麻籽矿物质元素及脂肪酸组成的差异,分析了矿物质元素及脂肪酸的主要特征成分。结果表明,K,Sr,Mg,Ni,Co,Cr,Cd,Se,Zn和Cu是亚麻籽的主要特征矿物质元素,C16∶0,C18∶0,C18∶2,C18∶3,C20∶0,C20∶1是亚麻籽油脂的主要特征脂肪酸。ICP-MS和GC-MS结合主成分分析,可有效揭示不同产地亚麻籽中矿物质元素与脂肪酸组成的特征与差异,进而为亚麻籽的合理、有效利用提供重要的理论依据。     

Derivation of baroclinic Ertel–Rossby invariant-based thermally-coupled vorticity equation in moist flow

For the potential vorticity （PV） invariant, there is a PV-based complete-form vorticity equation, which we use heuris- tically in the present paper to answer the following question： for the Ertel-Rossby invariant （ERI）, is there a corresponding vorticity tendency equation？ Such an ERI-based thermally-coupled vorticity equation is derived and discussed in detail in this study. From the obtained new vorticity equation, the vertical vorticity change is constrained by the vertical velocity term, the term associated with the slope of the generalized momentum surface, the term related to the horizontal vorticity change, and the baroclinic or solenoid term. It explicitly includes both the dynamical and thermodynamic factors＇ influence on the vorticity change. For the ERI itself, besides the traditional PV term, the ERI also includes the moisture factor, which is excluded in dry ERI, and the term related to the gradients of pressure, kinetic energy, and potential energy that reflects the fast-manifold property. Therefore, it is more complete to describe the fast motions off the slow manifold for severe weather than the PV term. These advantages are naturally handed on and inherited by the ERI-based thermally-coupled vorticity equation. Then the ERI-based thermally-coupled vorticity equation is further transformed and compared with the traditional vorticity equation. The main difference between the two equations is the term which describes the contribution of the solenoid term to the vertical vorticity development. In a barotropic flow, the solenoid term disappears, then the ERI-based thermally-coupled vorticity equation can regress to the traditional vorticity equation.     

Partial electrical potential distribution around nanospheres in metallic nanostructured films

In light of the nanostructured surface model, where half-spherical nanoparticles grow out symmetrically from a plane metallic film, the mathematical model for the partial electrical potential around nanospheres is developed when a uniform external electric field is applied. On the basis of these models, the three-dimensional spatial distribution of the partial electrical potential is obtained and given in the form of a curved surface using a numerical computation method. Our results show that the electrical potential distribution around the nanospheres exhibits an obvious geometrical symmetry. These results could serve as a reference for investigating many abnormal phenomena such as abnormal infrared effects, which are found when CO molecules are adsorbed on the surface of nanostructured transition metals.     

适用于非常规工作环境中热释电型激光能量计的研制

现有的激光能量计传感器灵敏度系数都与其所处环境温度有关,在-50℃～70℃的温度范围内,灵敏度偏差较大,直接影响测量结果。为了达到消除环境温度的影响,采取在不同环境温度下对热释型能量计的灵敏度进行校准的研究方法。该校准方法与普通激光能量计的校准方法的不同之处在于对热释电型能量计进行校准时,温度由室温扩展到-50℃～70℃的温度范围。利用环境试验箱,每隔10℃固定一个温度点,进行激光能量的测量实验,得到各个温度点所对应的灵敏度修正系数,再借助最小二乘法建立起各个温度点上能量计灵敏度系数同环境温度的函数关系,从而实现了-50℃～70℃的温度范围内激光能量的准确计量。研制能直接工作于非常规工作环境下的热释电型激光能量计,对解决激光能量测量的外场需求有一定现实意义。     

Bipolar resistance effect observed in CdSe quantum-dots dominated structure of Zn/CdSe/Si

In this study, we report our new finding of bipolar resistance effect (BRE) in quantum dots (QDs)-embedded structure of Zn/CdSe/Si. This effect features a remarkable linear resistance change and an enhanced BRE when a laser moves along the surface of the structure. The results show that the combination of BRE with QDs is useful for applications and may add a new functionality to QDs-based optoelectronic devices.     

制冷系统的广义预测控制方法研究

制冷系统的蒸发器过热度的控制对于制冷系统稳定、高效运行具有重要作用。文中通过实验辨识了基于过热度和蒸发温度的制冷系统多输入多输出模型,并采用广义模型预测控制方法,针对制冷系统的变负荷运行工况下进行了实验研究。结果表明,该方法很好的适应了制冷系统变过热度、变蒸发温度的控制要求,相比常规的单输入单输出PID控制,跟踪性能良好、动态控制精度高,可以适应制冷系统负荷大范围变动的控制需求。     

带有高压储液器的制冷系统建模研究

通过对制冷系统循环特性、变工况特性和参数间耦合特性的分析,遵循热力学基本定律和能量、动量、质量守恒定律,采用稳态和动态建模相结合的方法建立压缩式制冷系统的数学模型。针对换热器建模难点采用分相区和移动边界相结合的方法建立其集总参数动态模型,并且冷凝器与高压储液器相结合,构成冷凝器加储液器的整体部件,文中建立的制冷系统的整体模型,反映了制冷系统工况变化时制冷剂质量的重新分配及其对状态变量的影响,提高了系统建模的精度,最后通过实验对所建模型的准确性进行了验证。