Structural,optical and photocatalytic properties of (Mg,Al)-codoped ZnO powders prepared by sol–gel method

Structural and optical properties of 1 at % Al-doped Zn_1−xMg_xO (x=0–8%) powders prepared by sol–gel method were systematically investigated by means of X-ray diffraction, scanning electron microscopy, ultraviolet–visible absorbance measurement, photoluminescence and Raman scattering spectra. All the powders retained the hexagonal wurtzite structure of ZnO. The band gap and near band emission energies determined from absorbance and photoluminescence spectra increased linearly with increasing Mg content, respectively, which implied that the Mg worked effectively on ZnO band gap engineering, irrespective of Al codoping. However, according to the PL and Raman scattering studies, for the sample of x=8%, the Al doping efficiency was decreased by higher Mg codoping. On the other hand, the effect of Mg codoping on photocatalytic degradation of methylene orange was explored experimentally. The substitution of Mg ions at Zn sites shifted the conduction band toward higher energies and then enhanced the photocatalytic activity, while the incorporation of interstitial Mg ions and decreased Al doping efficiency for higher Mg doping sample (x=8%) reduced the photocatalytic activity.     

Orientational order parameter studies on 3.Om and 3O.Om liquid crystals

Orientational order parameter S is evaluated in the nematic phase of six liquid crystal compounds, N-(p-n-propyl benzylidene)-p-n-alkoxy anilines, 3.Om and N-(p-n-propyloxy benzylidene)-p-n-alkoxy anilines, 3O.Om compounds with m = 6, 7 and 8, using different methods. The techniques employed are S from birefringence δn, Haller's approximation from (1?T/T_c) ^β, effective geometry parameter α_g and Vuks’ scaling factor S_C. The values of S obtained using the above methods are compared with one another and with the results on a number of liquid crystals; the liquid crystals favor isotropic Vuks’ method.     

Assessment of DFT functionals with fluorine–fluorine coupling constants†

Density functional theory (DFT) calculations of nuclear magnetic resonance (NMR) spin–spin coupling constants (SSCCs) provide an important contribution for understanding experimentally observed values. It is known that calculated SSCCs using DFT methods correlate well with those experimentally measured. Unlike most of SSCCs, in fluorine compounds, fluorine–fluorine SSCC J_FF shows that the Fermi contact (FC) term is not dominant, particularly for J_FF in polyfluorinated organic molecules. In order to devise a DFT approach that would correctly reproduce the variation of SSCCs within a series of fluorine compounds, we test several DFT-based approaches, using different exchange and correlation functionals. Isotropic contributions to NMR fluorine–fluorine coupling constants (FC, spin-dipolar, SD, paramagnetic spin-orbit, PSO, and diamagnetic spin-orbit, DSO) have been calculated. Results show that DFT methods give appropriate values for ⁿJ_FF (n = 4 to 7), while for geminal and vicinal J_FF present large deviations from experimental values. For the latter SSCCs (²J_FF and ³J_FF), the four contributions (FC, SD, PSO and DSO) are analysed as a function of the local and nonlocal exchange in 1,1- and 1,2-difluoroethylene. Although FC term is not dominant for these SSCCs, the variation of this contribution with exchange is remarkable. On the other hand, SD and PSO contributions can be suitably computed without and with exact exchange, respectively.     

Application of the multireference equation of motion coupled cluster method,including spin–orbit coupling,to the atomic spectra of Cr,Mn, Fe and Co

The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm^?1). The RMS errors for J-specific excitation energies range from 414 to 783 cm^?1 and are comparable to previously reported J-averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory.     

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together with the available CCSD values in terms of basis set and correlation method errors, and their ratio. Detailed analysis shows that already the def2-SVPD basis set can be used in CCS polarisability calculations. When affordable, the slightly larger aug-pc-1 basis set is recommended, as it leads to significant reduction of basis set error. The def2-TZVPD, LPol-ds, and aug-pc-2 basis sets are optimal choice within the CC2 approximation, with the latter allowing to approach the CC2 basis set limit. The LPol-ds, -dl, and def2-TZVPD sets outperform the aug-cc-pVTZ set in average polarisability CCSD calculations, with the def2-TZVPD being competitive to other reduced-size sets also in determination of polarisability anisotropy. The aug-pc-2 basis is a particularly attractive choice for CCSD, giving the accuracy of aug-cc-pVQZ at a significantly reduced computational cost. The polarisability anisotropy is shown to be more computationally demanding than the average polarisability, in particular with respect to the accuracy of the correlation method and an accurate evaluation of this property requires at least the CCSD model.     

基于MDARM和VxWorks的小型无人机执行器故障检测方法

由于目前在小型无人机执行器故障诊断中存在着智能化程度较低,容易受到人为因素干扰,从而出现故障漏检等问题,难以满足小型无人机对飞行安全的要求。为此,本文提出一种基于多维数据关联规则挖掘(Multidimensional Data Association Rules Mining: MDARM)和VxWorks操作系统的小型无人机执行器故障诊断方法,通过建立执行器内部传感器测量的温度、压力、流速、力矩等相关变量的历史数据库,并对这些数据进行预处理,以避免带来噪声污染,并利用可测量参数与不可测量参数之间的关联性,建立故障诊断知识库,避免了诊断过程中的人为因素干扰,实现小型无人机执行器故障的精准测量。实验结果证明,这种方法能够有效地提高故障准确率64.7%,对小型无人机执行器的智能诊提供有效指导,应用前景广阔。     

相控阵雷达导引头便携测试方法及误差角波动机理分析

相控阵雷达导引头组成复杂、测试指标多、数据量大,通常需要在符合远场条件的微波暗室内测试。本文介绍了一种相控阵雷达导引头便携测试方法及测试系统的组成,分析了便携测试机理、便携屏蔽装置设计原理,解释了该便携测试系统中相控阵雷达导引头角跟踪参数测试时偶尔引起的误差角波动现象。该测试方法简便、快捷、实用、成本低,较好的解决了外场或环境试验中产品测试的需求。本文所述相控阵雷达导引头便携测试方法和相关分析结论有较高的实用价值。     

基于电源电流和输出电压的模拟电路故障模型研究

基于模拟电路电源电流和输出电压的协同分析,研究了复数域的故障建模方法,提出了一种2D故障模型的数学表达式,该模型为复平面上的一簇圆轨迹。为了扩大故障轨迹之间的距离,在相同测量精度和元件容差条件下提高故障检测率和隔离率,进一步提出了3D复数空间的优化故障模型。两种故障模型都极大简化了测点选择算法和模拟故障状态仿真的复杂度,理论上对模拟电路单故障的覆盖率为100%。基于滤波器电路的实验仿真结果验证了两种故障模型的有效性。     

模拟退火优化SVM参数的变压器故障诊断

利用群智能算法优化支持向量机(SVM)参数往往需要引入额外的变量,使变压器故障诊断问题更加复杂,对此提出一种自适应的模拟退火算法优化(ASA)支持向量机参数。通过设计自适应的冷却进度表,使得寻参的过程仅仅依赖于退火速率以及网格搜索粒度,保持了较少的参数设置。在相关数据集上的实验表明,与已提出的粒子群算法(PSO)、遗传算法(GA)相比,ASA算法具有更快的收敛速度以及较好的诊断精度。利用自适应的模拟退火算法能够较好的优化SVM参数并提高变压器故障诊断的精度。     

基于NI-DAQ的高采样实时数据绘制方法与实现

飞行试验实时监控中,对高采样数据通常采用曲线绘制进行分析与故障判断,这对数据绘制的实时性、精确性以及曲线长度等都提出了较高的要求。本文对基于NI-DAQ的曲线绘制方法进行了研究和软件设计,实现了客户端的高采样数据实时绘制与打印输出。结果证明,采用该方法绘制的参数曲线可以满足实时监控要求。