Avoiding problems with hydrogen misplacement in reporting crystal structures

Intermolecular hydrogen bonding is an integral part of many crystal structures. Hydrogen bonding sometimes results in one‐, two‐ or three‐dimensional supramolecular assemblies, a common feature of which is positional disorder of H atoms related to space‐group symmetry. Yet some reported structures fail to include all possible donor–acceptor close contacts, or to seek H‐atom electron densities associated with apparent D—H...A trios, while some H‐atom positions violate principles of chemistry or crystal physics. Modern diffraction equipment and sophisticated computing systems provide high‐quality data; thus, failure to characterize and report fully an accurate, complete and physically correct hydrogen‐bonding model should not be acceptable. We illustrate the relevant issues with three published examples in the hope of slowing the proliferation of these problems, with the scientifically desirable goal of improving the accuracy of crystallographic models while also providing improved search keys for information retrieval.     

Channel capacities via p-summing norms

In this paper we show how the metric theory of tensor products developed by Grothendieck perfectly fits in the study of channel capacities, a central topic in Shannon's information theory. Furthermore, in the last years Shannon's theory has been fully generalized to the quantum setting, and revealed qualitatively new phenomena in comparison. In this paper we consider the classical capacity of quantum channels with restricted assisted entanglement. These capacities include the classical capacity and the unlimited entanglement-assisted classical capacity of a quantum channel. Our approach to restricted capacities is based on tools from functional analysis, and in particular the notion of p  -summing maps going back to Grothendieck's work. Pisier's noncommutative vector-valued _Lp$L_p$ spaces allow us to establish the new connection between functional analysis and information theory in the quantum setting.     

Interpretation of TOF-SIMS data based on information entropy of spectra

Time-of-flight secondary ion mass spectrometry (TOF-SIMS), when used for the analysis of complex material samples, typically provides data that are complicated and challenging to understand. Therefore, additional data analysis techniques, such as multivariate analysis, are often required to facilitate the interpretation of TOF-SIMS data. In this study, a new method based on the information entropy (Shannon entropy) is proposed as an indicator of the outline characteristics of an unknown sample, such as changes in the material within the sample and mixing conditions. The Shannon entropy values are calculated using the relative intensity of every secondary ion normalized to the total ion count and reflect the diversity of secondary ions in the spectrum. Mixed samples containing two organic electroluminescence materials of different ratios, multilayers of Irganox 1010, and other organic materials were employed to evaluate the utility of Shannon entropy in the analysis of TOF-SIMS data. The findings demonstrate that the Shannon entropy of a spectrum indicates differences in materials and changes in the conditions of a material in a sample without the need for peak identification or the knowledge of specific peaks corresponding to the materials in the sample.     

基于曲线问题情境的信息化教学尝试*——以“沉淀溶解平衡”为例

基于高中生对实验曲线理解困难的现状,为挖掘实验曲线的教学价值,以沉淀溶解平衡为例,结合课堂演示实验和教学软件,设计了“宏观微观符号曲线”多重表征教学为一体的实验探究课。根据沉淀溶解平衡实验证据,绘制实验曲线,构建微观模型和图像,从而培养学生的证据收集与应用意识,提高学生对曲线的分析和理解能力,领会各种变化曲线的来源。在曲线理解的基础上建立“溶解平衡转化”思维模型,以此为开展“曲线融入式”的问题引导型实验教学提供参考案例。     

Wavelet subspace decomposition of thermal infrared images for defect detection in artworks

Health of ancient artworks must be routinely monitored for their adequate preservation. Faults in these artworks may develop over time and must be identified as precisely as possible. The classical acoustic testing techniques, being invasive, risk causing permanent damage during periodic inspections. Infrared thermometry offers a promising solution to map faults in artworks. It involves heating the artwork and recording its thermal response using infrared camera. A novel strategy based on pseudo-random binary excitation principle is used in this work to suppress the risks associated with prolonged heating. The objective of this work is to develop an automatic scheme for detecting faults in the captured images. An efficient scheme based on wavelet based subspace decomposition is developed which favors identification of, the otherwise invisible, weaker faults. Two major problems addressed in this work are the selection of the optimal wavelet basis and the subspace level selection. A novel criterion based on regional mutual information is proposed for the latter. The approach is successfully tested on a laboratory based sample as well as real artworks. A new contrast enhancement metric is developed to demonstrate the quantitative efficiency of the algorithm. The algorithm is successfully deployed for both laboratory based and real artworks.     

Effects of phase decoherence on the entanglement of a two-qubit anisotropic Heisenberg XYZ chain with an in-plane magnetic field

We investigate the phase decoherence effects on the entanglement of a two-qubit anisotropic Heisenberg model with a nonuniform magnetic field in the x–z-plane. As a measure of the entanglement, the concurrence of the system is calculated. It is shown that when the magnetic field is along the z-axis, the nonuniform and uniform components of the field have no influence on the entanglement for the cases of and , respectively. But when the magnetic field is not along the z-axis, both the uniform and the nonuniform components of the field will introduce the decoherence effects. It is found that the effects of the Heisenberg chain's anisotropy in the Z-direction on the entanglement are dependent on the direction of the field. Moreover, the larger the initial concurrence is, the higher value it will exhibit during the time evolution of the system for a proper set of the parameters ν, Δ, θ, γ , B and b.     

培养兴趣,引导创新——《信息光学》理论教学改革实践

重点研究了针对《信息光学》理论性强的课程和学生在学习过程中兴趣下降以及一知半解等问题,着重从提高学生理论学习兴趣,引导学生创新为出发点,通过改进PPT课件,吸引学生注意,采用深入浅出、举一反三、师生互动、启发式教学方法、理论与实际相结合、教学科研相结合等多种方法和手段,帮助学生建立正确的物理概念,促进学生对数学公式所代表的物理意义的理解,达到改善理论教学效果的目的。同时结合创新性实验建设,培养创新型和复合型人才。     

CCD抽样对傅里叶变换轮廓术的影响

从傅里叶变换轮廓术(FTP)原理入手,分析了傅里叶变换过程中频谱的产生,给出了CCD像元信号强度及其经抽样后的变形条纹的表达式,得出了变形条纹的傅里叶频谱式,其频谱是原连续函数的频谱在频域内的无限重复,即"频谱岛"。频谱中除了基频外,还产生了二级、三级等的高级频谱。给出了抽样条件及满足抽样条件的方法:当抽样频率与光栅基频的比值m>4时可以恢复物体的面形,反之不能;减小抽样间隔可以使m>4。给出了实验结果:当m=2.0883时,物体面形没有恢复;当m=16.6667时,物体面形得到了恢复。实验结果证明了理论分析的正确性。     

二能级原子自发辐射过程中的Wigner-Yanse偏振信息

研究了单个二能级原子自发辐射过程中原子和光场的Wigner-Yanse信息的变化情况. 分别计算了原子和辐射场的Wigner-Yanse信息. 结果表明：原子和光场的Wigner-Yanse信息都依赖于的平均值 , 并且当原子处于基态时, 光场的Wigner-Yanse信息达到最大值. 此外, 还发现原子与光场并不是同步地达到最大混合态.