Insights into structural,electronic, optical and thermoelectric properties of WB and WAlB: a first principle study

Detailed investigations on structural, electronic, optical and thermoelectric properties of WB and WAlB have been done by using a full-potential linearised augmented plane wave method. Different approximations have been used to treat the exchange–correlation potential. The PBEsol-GGA method is found to be the most suitable for WB and WAlB. The obtained values of the equilibrium structural parameters such as lattice constants, volume and bulk modulus are in good agreement with the available experimental and theoretical data. The results of electronic charge density plots show that WB has a strong covalent bond between B-B and an ionic bond between W-B. In case of WAlB, the distance between any two atoms is more than the corresponding interatomic distance in WB. The band structure and density of states around the fermi level suggest that WB has a metallic nature and WAlB has a semimetal-like character. The optical properties are determined and analysed in detail for the first time. The larger reflectivity in the low-energy region (infrared) indicates that these materials can be used as a coating material to remove solar heating. The effects of temperature on thermoelectric parameters are also studied for the first time. High value power factor and high thermal conductivity suggest that WB and WAlB are potential candidates for thermoelectric technological applications.     

Insights into homonuclear decoupling from efficient numerical simulation: techniques and examples

A combination of techniques, including rational number synchronisation and pre-diagonalisation of the time-dependent periodic Hamiltonian, are described which allow the efficient simulation of NMR experiments involving both magic-angle spinning (MAS) and RF irradiation, particularly in the important special case of phase-modulated decoupling sequences. Chebyshev and conventional diagonalisation approaches to calculating propagators under MAS are also compared, with Chebyshev methods offering significant advantages in cases where the Hamiltonian is large and time-dependent but not block-diagonal (as is the case for problems involving combined MAS and RF). The ability to simulate extended coupled spin systems efficiently allows 1H spectra under homonuclear decoupling to be calculated directly and compared to experimental results. Reasonable agreement is found for the conditions under which homonuclear decoupling is typically applied for rigid solids (although the increasing deviation of experimental results from the predictions of theory and simulation at higher RF powers is still unexplained). Numerical simulations are used to explore three features of these experiments: the interaction between the magic-angle spinning and RF decoupling, the effects of tilt pulses in acquisition windows and the effects of "phase propagation delays" on tilted axis precession. In each case, the results reveal features that are not readily anticipated by previous analytical studies and shed light on previous empirical observations.     

Differential spectral interferometry: an imaging technique for biomedical applications

Differential spectral interferometry (DSI), a novel method of biomedical imaging that combines the high dynamic range of optical coherence tomography (OCT) with inherently parallel low-bandwidth image acquisition of spectral interferometry (SI), is described. DSI efficiently removes the deleterious dc background inherent in SI measurements while maintaining the parallel nature of SI. We demonstrate DSI on both synthetic and biological samples. Because DSI preserves the low-bandwidth, parallel nature of SI, it is competitive with OCT for biomedical applications in terms of image quality and acquisition rate.     

快速中药光谱成像检测分析系统设计

为了实现中药的快速、无损、实时检测和分析,设计了一个中药光谱成像检测分析系统,实现了在计算机上通过控制界面对光谱成像硬件系统中的滤光器和摄像机等关键器件的同步、联动控制,以获取一定波长间隔的系列光谱图像,经过软件的分析处理,得到中药样品的二维特征光谱曲线和空间三维成分分布曲线,实现了中药成分的定性和空间分布的实时检测.     

Insights into the novel application of Fe-MOFs in ultrasound-assisted heterogeneous Fenton system: Efficiency,kinetics and mechanism

In this work, as a new strategy, ultrasound/H₂O₂/MOF system was firstly applied by environmental-benign Fe-MOFs (MIL-53, MIL-88B and MIL-101) for tetracycline hydrochloride removal. The synthetic Fe-MOFs were characterized by XRD, FTIR, SEM, XPS, N₂ sorption-desorption isotherms and CO-FTIR. MIL-88B demonstrated the best catalytic performance because of its highest amount of Lewis acid sites. Influencing factors, contrast experiment, and corresponding dynamics were carried out to obtain the best experimental conditions and reaction system. Under optimal conditions ([Tetracycline hydrochloride] = 10 mg/L, [MIL-88B] = 0.3 g/L, [H₂O₂] = 44 mM, [ultrasound power] = 60 W, and pH = 5.0), the-first-order kinetic rate constant k was calculated to be 0.226 min⁻¹, higher than the simple combination of the ultrasound system (0.004) and MIL-88B/H₂O₂ system (0.163), indicating the importance of synergistic effect between ultrasound and Fenton reaction. EPR test and quenching experiment proved that ·OH is mainly responsible for tetracycline hydrochloride removal. The major reaction path is the adsorption and decomposition of H₂O₂ by coordinative unsaturated iron sites on Fe-MOF, but it is not the only path. The direct decomposition of H₂O₂ and the cavitation effect caused by ultrasound also contribute to the generation of OH.     

正交偏振光谱微循环成像方法及装置

鉴于微循环图像成像质量的提高是微循环检测仪器实用化的关键，提出一种新的微循环检测方法及装置。利用基于该原理的正交偏振光谱成像仪器进行了实验，得到对比度清晰的甲襞微循环图像。用线性偏振光聚焦照射被测生物组织时，从组织表面反射回来的光保持了其偏振态，被放置在CCD前的偏振方向垂直的检偏器屏蔽掉；从组织内部返回的光发生复散射后退偏，通过检偏器成像。选择光源波长，使其落在红血球的吸收谱范围内，即可得到清晰的生物活体浅表面微循环图像。     

体布拉格光栅滤波片及其光谱成像应用

利用厚体布拉格光栅的波长选择特性对目标光场进行窄带滤波,是实现高光谱成像的一种新途径。基于严格耦合波理论,设计了体布拉格光栅结构,探索了厚体布拉格光栅的制作工艺,搭建系统光路验证了体布拉格光栅的光谱成像能力。研究结果表明：要获得较窄滤波谱宽,需要提高体布拉格光栅的厚度周期比,并严格控制入射光束发散角;刻写光束质量、震动和偏振会极大地影响制作的光栅条纹面质量,需要从优化写入光的光束均匀性、采用防震措施以及调整两刻写光束偏振一致性等方面优化刻写过程,以提高光栅的衍射效率和质量;验证了体布拉格光栅滤波片进行空间二维面阵成像的能力,宽谱光源透射条件下,通过对入射光束进行准直,滤波谱宽5 nm左右,空间分辨率约4 lines/mm;漫反射条件下,使用体布拉格光栅对进行色散补偿,能够实现较为清晰的成像,空间分辨率约4.9 lines/mm。     

一种光谱偏振成像系统设计及应用

为了获取目标和背景的偏振信息,提高地面目标识别的准确度,提出一种光谱偏振成像探测系统。该系统采用旋转偏振片的方式对入射光的偏振状态进行调制,通过旋转滤光片进行光谱选择,从而实现光谱偏振成像探测。通过对该系统偏振度的探测精度进行实验测试,结果表明,所设计的光谱偏振成像探测系统达到4%的探测精度。利用该系统对地物背景中的迷彩伪装板进行了探测实验,分析所得的偏振度图像发现,目标在背景中较为明显,与草地及土壤背景区域偏振度的差值分别达到0.292和0.283。     

Monolithically integrated near-infrared and mid-infrared detector array for spectral imaging

A multi-band focal plane array sensitive in near-infrared (near-IR) and mid-wavelength infrared (MWIR) is been developed by monolithically integrating a near-infrared (1–1.5 μm) p–i–n photodiode with a mid-infrared (3–5 μm) QWIP. This multiband detector involves both intersubband and interband transitions in III–V semiconductor layer structures. Each detector stack absorbs photons within the specified wavelength band, while allowing the transmission of photons in other spectral bands, thus efficiently permitting multiband detection. Monolithically grown material characterization data and individual detector test results ensure the high quality of material suitable for near-infrared/QWIP dual-band focal plane array.     

Cross spectral purity and its influence on ghost imaging experiments

Pseudo-thermal light has been widely used in ghost imaging experiments. In order to understand the differences between the pseudo-thermal source and thermal source, we propose a method to investigate whether a light source has cross spectral purity (CSP), and experimentally measure the cross spectral properties of the pseudo-thermal light source in near-field and far-field zones. Moreover we present a theoretical analysis of the cross spectral influence on ghost imaging.     

Investigation Insights into Electronic Structures,Exchange Splittings,Induced Ferromagnetism,and Half-Metallic Feature in New Ti-Doped BaS

JETP Letters - The new Ba1 − xTixS compounds based on the titanium (Ti)-doped BaS at various concentrations x = 0.25, 0.5, and 0.75 were characterized using the first-principle concepts of...     

Holographic imaging with multimode, large free spectral range lasers in photorefractive sillenite crystals

The holographic imaging of rigid objects with diode lasers emitting in many wavelengths in a sillenite Bi₁₂TiO₂₀ photorefractive crystal is both theoretically and experimentally investigated. It is shown that, due to the multi-wavelength emission and the typically large free spectral range of this light source, contour fringes appear on the holographic image corresponding to the surface relief, even in single-exposure recordings. The influence of the number of emitted modes on the fringe width is analysed, and the possible applications of the contour fringes in the field of optical metrology are pointed out. PACS 42.40; 42.62; 42.70     

小型Offner凸光栅光谱成像系统的结构设计及分析

根据小型Offner凸光栅光谱成像仪光学系统的特点,对其反射镜支撑结构和桁架结构进行了研究,完成了小型Offner光谱成像系统的结构设计,建立了系统的3D实体模型。为了验证结构设计的合理性,对设计的3D模型进行有限元分析。在模态分析中得到该结构的第一阶固有频率为362 Hz,高于系统设计要求的120 Hz;在加速度及温度载荷分析中,得到主要光学元件的面形值以及它们之间的相对位置变化,其离轴及偏角均在允许公差范围内,说明结构刚度满足使用要求,证明了结构设计的合理性。     

小型Offner凸光栅光谱成像系统的结构设计及分析

根据小型Offner凸光栅光谱成像仪光学系统的特点,对其反射镜支撑结构和桁架结构进行了研究,完成了小型Offner光谱成像系统的结构设计,建立了系统的3D实体模型。为了验证结构设计的合理性,对设计的3D模型进行有限元分析。在模态分析中得到该结构的第一阶固有频率为362 Hz,高于系统设计要求的120 Hz;在加速度及温度载荷分析中,得到主要光学元件的面形值以及它们之间的相对位置变化,其离轴及偏角均在允许公差范围内,说明结构刚度满足使用要求,证明了结构设计的合理性。     

基于FISS成像光谱数据的鲜-解冻肉识别研究

基于自主研制的地面成像光谱辐射测量系统(field imaging spectrometer system,FISS),利用获取的可见/近红外波段成像光谱数据进行鲜猪肉和解冻猪肉的识别研究,同时对鲜猪肉的新鲜度在类别和等级上分别进行识别研究.通过最小噪声分离变换和一阶微分处理,消除数据高频随机噪声和基线偏移,改善多重共...     

Insights into the fracture mechanisms and strength of amorphous and nanocomposite carbon

Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing diamond crystallites, two of the hardest materials. It is found that fracture in the nanocomposites, under tensile or shear load, occurs intergrain and so their ideal strength is similar to the pure amorphous phase. The onset of fracture takes place at weakly bonded sites in the amorphous matrix. On the other hand, the nanodiamond inclusions significantly enhance the elastic moduli, which approach those of diamond.     

Hyper-Raman microspectroscopy: a new approach to completing vibrational spectral and imaging information under a microscope

We have developed hyper-Raman scattering microspectroscopy and applied it to a microcrystal of all-trans-beta-carotene. The hyper-Raman spectrum of all-trans-beta-carotene exhibits a Raman-inactive but infrared-active vibrational mode at 1564 cm(-1). Hyper-Raman imaging of a microcrystal was performed with this band. Infrared-active vibrational imaging was achieved with a spatial resolution much higher than that of conventional infrared microscopy. The combination of Raman and hyper-Raman spectroscopy opens up a new scope for high-spatial-resolution vibrational microspectroscopy that is not restricted by the selection rule.     

Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory

Self-assembly, important in industrial and biological processes, is governed not only by molecular size and shape, but also by hydrogen bonding forces and hydrophobicities, both of which have important temperature-dependent consequences. Recent advances in statistical mechanics enable the study of these processes at the molecular level. We discuss one such approach based on classical density functional theory. The theory, based on extensions and simplifications of Wertheim’s theory for associating molecules, is applicable to study the behavior of water at hydrophobic and hydrophilic surfaces and supramolecular assembly based on intermolecular association of polyatomic molecules. Insights into the theory and into the physics of associating molecules are discussed.