Preparation of synthetic rutile from high titanium slag using microwave heating

In this work, we demonstrate a novel synthesis of synthetic rutile from high titanium slag. This rutile TiO₂ was obtained by a simple one-step microwave roasting route. The influence of microwave roasting temperature and duration on the phase transformation of high titanium slag has been assessed. X-ray diffraction (XRD) results indicate that the intensity of anosovite (Fe₃Ti₃O₁₀) phase, which were the major phase of high titanium slag of carbon thermal reduction of ilmenite ores, decreased rapidly while the peaks for rutile TiO₂ phase increased with increase in the microwave roasting temperature. The scanning electron microscope (SEM) images revealed formation and the particle-size distribution of rutile TiO₂ phase. Based on XRD and SEM analysis, confirmed the dependence of phase structure, composition and crystallite size on the process conditions of microwave roasting.     

基于新型分子距边矢量ν与多元统计方法对于烷烃13C NMR化学位移和(CSS)估计与预测的深入研究

基于本实验室提出一种新型以势能形式表达的分子距边矢量, 深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用. 借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究, 发现烷烃¹³C NMR 化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性, 回归方程及其统计参数为:CSS=bν+cp₃=∑_^mj=0b_jν_j+b₁₁p₃=b₀ν+b₁ν₁+b₂ν₂+b₃ν₃+b₄ν₄+b₅ν₅+b₆ν₆+b₇ν₇+b₈ν₈+b₉ν₉+b₁₀ν₁₀+b₁₁p₃=-13.576+22.179ν₁+28.407ν₂+25 .950ν₃+26.690ν₄+14.498ν₅+5.726ν₆-5.379ν₇-3.214ν₈-15.021ν₉ -25.710ν₁₀+12.278p₃ n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.1 18, F= 773.116, U=144228.844, Q=864.938; CV: R²_CV=0.980, EV=98.83%, RMS=7.126 1, SD_CV=7.634, F_CV=221.720, U_CV=142121.891, Q_CV=2971 .896.结果良好.     

Medium-range structural order in liquid Ni20Al80 alloy: Experimental and molecular dynamics studies

In this Letter, structural properties of liquid Ni₂₀Al₈₀ have been studied through molecular dynamics (MD) simulations, and results agree well with X-ray experiments. The prepeak in the structure factor manifests the existence of medium-range structural order (MRSO) in liquid Ni₂₀Al₈₀. Analyses in MRSO reveal the dominance of ideal icosahedra and defective icosahedra which, furthermore, form clusters and share common atoms.     

元素替代对Mg2NiH4释氢性能影响的第一性原理研究

采用基于密度泛函理论（DFT）的平面波赝势（PWP）方法,研究了元素替代对Mg2NiH4释氢性能的影响. 计算给出了晶胞参数、电子态密度、原子间的键序和生成焓,分析了氢化物的结构稳定性和原子间成键作用之间的关系. 计算结果表明,生成焓的计算值随替代元素M(Ti,V,Cr)的变化趋势和实验测定的结果一致,且Ti的替代较好地降低了Mg2NiH4的结构稳定性,提高了Mg2NiH4的释氢性能. 分析电子结构可得,Ni(h)–H和M–H间的相互作用是影响Mg2NiH4结构稳定性的主要因素,替代元素正是通过改变M–H的相互作用来提高Mg2NiH4的释氢性能.     

Precise Radiometry: Some Recent Aspects of Fruitful Interaction with Atomic Physics

Modern radiometric analytics demands a complex consideration of nuclear and electron shell processes, if more pretentious aims are envisaged. As an example the small variation of decay rates of radionuclides presents possibilities for information on chemical situations of decaying atoms. In principle this phenomenon is well known since many years, but now the situation is such that, e.g. in ^99mTc internal conversion, a full agreement of the difficult experiments and the respective theory was established. The secondary emission of X-rays as a consequence of high excitation of electron shells in combination with nuclear transitions supplies another example for a methodical progress of radiometry. Investigations on ⁵¹Cr as an electron capture nuclide have shown that chemically induced variations of the K_α to K_β X-ray intensity ratio is at least qualitatively understood.     

Observation of persistent α‐helical content and discrete types of backbone disorder during a molten globule to ordered peptide transition via deep‐UV resonance Raman spectroscopy

The molten globule (MG) state can aid in the folding of a protein to a functional structure and is loosely defined as an increase in structural disorder with conservation of the ensemble secondary structure content. Simultaneous observation of persistent secondary structure content with increased disorder has remained experimentally problematic. As a consequence, modeling how the MG state remains stable and how it facilitates proper folding remains difficult due to a lack of amenable spectroscopic techniques to characterize this class of partially unfolded proteins. Previously, deep‐UV resonance Raman (dUVRR) spectroscopy has proven useful in the resolution of global and local structural fluctuations in the secondary structure of proteins. In this work, dUVRR was employed to study the MG to ordered transition of a model four‐helix bundle protein, HP7. Both the average ensemble secondary structure and types of local disorder were monitored, without perturbation of the solvent, pH, or temperature. The MG to ordered transition is induced by stepwise coordination of two heme molecules. Persistent dUVRR spectral features in the amide III region at 1295–1301 and 1335–1338 cm⁻¹ confirm previous observations that HP7 remains predominantly helical in the MG versus the fully ordered state. Additionally, these spectra represent the first demonstration of conserved helical content in a MG protein. With successive heme binding, significant losses are observed in the spectral intensity of the amide III₃ and S regions (1230–1260 and 1390 cm⁻¹, respectively), which are known to be sensitive to local disorder. These observations indicate that there is a decrease in the structural populations able to explore various extended conformations with successive heme binding events. DUVRR spectra indicate that the first heme coordination between two helical segments diminishes exploration of more elongated backbone structural conformations in the inter‐helical regions. A second heme coordination by the remaining two helices further restricts protein motion. Copyright © 2013 John Wiley & Sons, Ltd.     

Image denoising using trivariate prior model in nonsubsampled dual-tree complex contourlet transform domain and non-local means filter in spatial domain

Image denoising is always the basic problem of image processing, and the main challenge is how to effectively remove the noise and preserve the detailed information. This paper presents a new image denoising algorithm based on the combination of trivariate prior model in nonsubsampled dual-tree complex contourlet transformlet transform (NSDTCT) domain and non-local means filter (NLMF) in spatial domain. Firstly, NSDTCT is constructed by combining the dual-tree complex wavelet transform (DTCWT) and nonsubsampled directional filter banks (NSDFB). The noisy image is decomposed by using NSDTCT. Secondly, based on the correlation between the interscale and intrascale dependencies of NSDTCT coefficients, the distribution of the high frequency coefficients is modeled with the trivariate non-Gaussian distribution model. A nonlinear trivariate shrinkage function is derived in the framework of Bayesian theory, and then the denoised coefficients are obtained and inverse NSDTCT is performed to get the initial denoised image. Finally, NLMF is used to smooth the initial denoised image. Simulation experiment shows that our algorithm can obtain better performances than those outstanding denoising algorithms in terms of peak signal-to-noise ratio (PSNR), mean structural similarity (MSSIM) as well as visual quality.     

利用几何特性及神经网络进行人脸探测技术的研究

在人脸识别过程中 ,首先也是最重要的一个环节是人脸探测 ,因为一旦从图像中定位并提取到了人脸 ,那么下一步的人脸识别工作就变得非常容易。眼睛是人脸图像中最容易探测的部位 ,而且通过探测双眼来发现人脸最符合人的视觉习惯。提出了一种基于几何特征分析和人工神经网络的由粗到细的两级人脸探测方法。在第一级中 ,眼睛和脸是通过测量眼睛的尺寸和眼睛与脸的位置关系探测到的 ,第一级的输出是一个尺寸归一化的人脸 ,但偶尔也伴随着一个或多个因对复杂背景中与眼睛类似的物体的误判而得到的非人脸图像 ;第二级神经网络正是用来过滤掉第一级中被误判的人脸。实验表明 ,这种由粗到细的两级人脸探测系统具有很高的稳定性和探测正确率     

Finite-size scaling study of a first-order temperature-driven symmetry-breaking structural phase transition

We present a study of finite-size effects in a model exhibiting a first-order temperature-driven symmetry-breaking structural phase transition in theL × cylindrical geometry in theL limit. Exact studies demonstrate the applicability of our scaling ansatz even in the one-dimensional limit, making this model ideal for studying finite-size effects. The scaling ansatz, similar to the previously developed ansatz for field-driven transitions, demonstrates that latent heat is crucial in driving these transitions. This ansatz is supported by a 2×2 phenomenological transfer matrix based upon the symmetries of the system; this produces an analytic free energy which has the scaling form. Order parameter probability distributions show that the high- and low-temperature phases coexist only in a small finite-size-affected regime near the bulk transition temperature; this regime vanishes exponentially fast asL diverges.