X射线自由电子激光的原理和在生物分子结构测定研究中的应用

X射线具有短波长和强穿透能力,利用电子对X射线的散射能够研究材料和分子的精密内部结构。信号的质量高度依赖于X射线发射源。2009年,美国能源部下属的斯坦福线性加速器中心国家实验室建成世界上第一台具有原子分辨率能力的X射线自由电子激光设施(LCLS),从此X射线进入激光时代,人类所能使用的X射线的峰值亮度比最强的同步辐射X射线光源提高了100亿倍。文章简要介绍了X射线自由电子激光的发展历程、产生原理和特性,并结合具体实验研究对如何应用X射线激光研究生物学领域的分子结构和动态变化进行总结。     

W.H.布拉格的科学生涯与科学贡献

W．H．布拉格是20世纪伟大的英国科学家,但长期以来物理学界对他的了解不够全面．本文回顾了W．H．布拉格的人生轨迹,较系统地介绍了他的科学贡献,揭示了一些令人深思的问题,对他在科学界的深远影响也作了充分肯定     

Crystal and molecular structure of N-(p-nitrobenzylidene)-3-chloro-4-fluoroaniline

The crystal structure of N-(p-nitrobenzylidene)-3-chloro-4-fluoroaniline (II) has been determined by X-ray structure analysis. This belongs to a class of benzylidene anilines. The structure was solved by direct method. The molecular packing of the non-planar molecules are held by Van der Waals and F…H7, O…Cl, F…F and N…H interactions.     

原子尺度材料三维结构、磁性及动态演变的透射电子显微学表征

原子表征与操控是实现原子制造必须突破的物理瓶颈之一.像差校正电子显微学方法因其优异的空间分辨率,为实现原子精细制造提供了有力的表征手段.因此,利用电子显微学手段,在原子尺度对原子制造的材料及器件进行三维结构和性能的协同表征,对于深入理解原子水平材料操控的物理机理具有非常重要的意义.纳米团簇及纳米颗粒是原子制造材料与器件研究的主要对象之一,具有丰富的物理化学性质和较高的可操纵性.本文探讨纳米团簇/颗粒结构三维定量表征、使役条件下纳米团簇/颗粒结构演变定量表征、纳米颗粒/晶粒结构-成分-磁性协同定量表征等诸多方法与实例,阐明了电子显微学表征手段的突破和发展为实现精细控制的原子制造材料提供了坚实基础.     

复合封装结构的微型X射线源

描述了一种用于便携式Ｘ射线图像增强透视装置的Ｘ射线源。该射线源采用了液体和固化的绝缘材料，以复合灌奎的结构形式装配组件，能在较小的体积，良好的机构性和低输入电压要求下，稳定地提供较高的恒管电压和管电流，及其状态下的Ｘ射线，射线源组件对漏射线的屏蔽效果符合国家相应标准的要求。     

X射线晶体学的创立与发展

2014年,正值X射线晶体学诞生100周年,100年来,晶体对社会发展及人类生活起着重要的作用,它塑造了当今的世界,支撑着今天的科学。鉴于此,2012年7月举行的第66届联合国大会宣布,将2014年作为国际晶体学年(IYCr2014)。晶体X射线衍射的发现对自然科学的影响是深远的,它给人们提供了原子、分子在晶体中的微观排列图像;而X射线光谱学的发展,使人们认识原子结构的规律性,为原子结构理论提供了直接的实验佐证,也使辨别物质的元素成为可能,从而创立了X射线晶体学。X射线的应用,促进了X射线晶体学的发展,使物理学的研究从宏观进入微观,从经典过渡到现代,从而开拓了现代化学、现代生物学和医学的先河,使科学技术产生划时代的进展。文章回顾了X射线晶体学的创立与发展的历程,纵览了X射线晶体学重要的实验元素：光源、探测器、分析软件与晶体学数据库以及实验技术的发展,以怀念科学先驱们对科学技术的贡献。     

The crystal structure of Rb2CdCl4 in para- and ferroelastic phases

Abstract

The crystal structure of Rb₂CdCl₄ has been studied by X-ray diffraction at 295 and 160 K in the initial phase D ¹⁷ _4h as well as at 105 K in the ferroelastic phase. It was found that the phase transition D ¹⁷ _4h ? D ¹⁰ _2h takes place instead of D ¹⁷ _4h ? D ¹⁸ _2h as proposed earlier. The first of the transitions corresponds to unequal and the second to equal Φ-tilts of CdCl₆-octahedra around the a and b axes of the tetragonal unit cell.     

Synthesis,crystal structure and characterization of chiral,three-dimensional anhydrous potassium tris(oxalato)ferrate(III)

The synthesis, crystal structure and physical properties of chiral, three-dimensional anhydrous potassium tris(oxalato)ferrate(III) [K₃F_e(C₂O₄)₃] are described. X-ray analysis reveals that the compound crystallized in the chiral space group P4₁32 of cubic system with a=b=c=13.5970(2), Z=4. The structure of the complex consists of infinite anionic [Fe(C₂O₄)₃]³⁻ units with distorted octahedral environment of iron surrounded by six oxygen atoms of three oxalato groups. The anionic units are interlinked through K⁺ ions of three different coordination environments of distorted octahedral, bicapped trigonal prismatic and trigonal prismatic yielding a three-dimensional motif. The two broad absorption bands at 644 and 924 nm from UV–vis–NIR transmittance spectra were ascribed to a ligand-to-metal charge transfer. The room temperature crystalline EPR spectra indicate the high-spin (S=5/2) of Fe(III) ion. The vibrating sample magnetometer measurement shows the paramagnetic nature at room temperature. Thermal studies of the compound confirm the absence of water molecule.     

纪念劳厄发现晶体X射线衍射100周年

文章从劳厄发现晶体X射线衍射的前因后果谈起.劳厄的这个发现产生了两个新学科,即X射线晶体学和X射线光谱学.文章中还回顾了布拉格父子对开展这两个新学科研究所作出的卓越贡献,并略述了X射线晶体学所产生的深远影响.     

Co掺杂ZnO薄膜的局域结构和电荷转移特性研究

采用磁束缚电感耦合等离子体溅射沉积法在不同的氧气分压下制备了Zn_0.95Co_0.05O和Zn_0.94Co_0.05Al_0.01O薄膜.利用X射线吸收精细结构技术对薄膜O-K,Co-K和Co-L边进行了局域结构研究,结果表明：Co²⁺取代了四配位晶体场中的Zn²⁺而未改变ZnO的六方纤锌矿结构,高真空条件下制备的薄膜 关键词： Co掺杂ZnO 稀磁半导体 X射线吸收精细结构 共振非弹性X射线散射     

Generation of a novel spherical chaotic attractor from a new three-dimensional system

A new three-dimensional （3D） system is constructed and a novel spherical chaotic attractor is generated from the system. Basic dynamical behaviors of the chaotic system are investigated respectively. Novel spherical chaotic attractors can be generated from the system within a wide range of parameter values. The shapes of spherical chaotic attractors can be impacted by the variation of parameters. Finally, a simpler 3D system and a more complex 3D system with the same capability of generating spherical chaotic attractors are put forward respectively.     

Eyewear-style three-dimensional endoscope derived from microstructured polymer fiber with the function of image transmission

A method of fabricating multi-core polymer image fiber is proposed.Image fiber preform is fabricated by stacking thousands of polymer fibers each with a 0.25-mm diameter orderly in a die by only one step.The preform is heated and stretched into image fiber with an outer diameter of 2mm.Then a portable eyewear-style three-dimensional(3D) endoscope system is designed,fabricated,and characterized.This endoscopic system is composed of two graded index lenses,two pieces of 0.35-m length image guide fibers,and a pair of oculars.It shows good ?exibility and portability,and can provide the depth information accordingly.     

蛋白质空间结构的实验技术和理论方法

文章主要介绍几种蛋白质空间结构的实验测定方法.在现代生物学研究中,最常用的方法包括X射线晶体学、二维核磁共振（2D-NMR）和低温冷冻电镜.近几年发展起来的单分子技术在生物大分子动态结构的研究中应用越来越多.这些方法都有它们特定的时间和空间分辨率,所测定的结构及其动力学受环境热运动涨落的影响也非常不同,文章对这些问题作了较详细的分析.在蛋白质结构的理论方法方面,介绍了一个新的折叠理论及其与现有折叠模型的关系.讨论了模拟计算在研究蛋白质构象变化和动力学方面的应用,同时强调了分子动力学和蒙特卡罗方法.指出粗粒化模型是研究的热点之一,对生物学中经常遇到的多长度多时间尺度问题提供了一个可行的解决方案.     

蛋白质空间结构的实验技术和理论方法

文章主要介绍几种蛋白质空间结构的实验测定方法，在现代生物学研究中，最常用的方法包括X射线晶体学、二维核磁共振（2D-NMR）和低温冷冻电镜，近几年发展起来的单分子技术在生物大分子动态结构的研究中应用越来越多，这些方法都有它们特定的时间和空间分辨率，所测定的结构及其动力学受环境热运动涨落的影响也非常不同，文章对这些问题作了较详细的分析，在蛋白质结构的理论方法方面，介绍了一个新的折叠理论及其与现有折叠模型的关系．讨论了模拟计算在研究蛋白质构象变化和动力学方面的应用，同时强调了分子动力学和蒙特卡罗方法．指出粗粒化模型是研究的热点之一，对生物学中经常遇到的多长度多时问尺度问题提供了一个可行的解决方案。     

The electronic structure of Ca-intercalated superconducting graphite CaC6

We have measured Ca-intercalated graphite superconductor CaC₆ (T_c = 11.2 K) by soft X-ray photoemission spectroscopy in order to understand the electronic structure. For the valence band, we observed several structures that correspond to those of calculated density of states with the partial density of states of Ca 3d at the Fermi level (E_F). We also observed core level spectra that are a very large asymmetric Ca 2p and asymmetric C 1s for CaC₆, suggesting the existence of conduction electrons derived from Ca 3d and a charge transfer from Ca to graphene layer. These results provide spectroscopic evidence for PDOS of Ca 3d at E_F. From a comparison of electronic structure of CaC₆ and other graphite intercalation compounds (GICs), we found the difference between CaC₆ and other superconducting GICs, which provides deeper understanding of the superconductivity of CaC₆.     

Effects of alloying elements on the electronic structure and ductility of NiAl compounds investigated by X-ray absorption fine structure

The Ni L_3,2-edge spectra of the pure Ni, pure NiAl and alloying-element-doped NiAl compounds were obtained by synchrotron radiation X-ray absorption fine structure (XAFS). Due to orbital hybridization effect, directional covalent-type bonds formed and decreased the ductility during forming NiAl. Combining the XAFS spectra analysis and electronegativity comparison, the effects of alloying elements on the electronic structure and then the ductility of the NiAl compounds were obtained. The results showed that Cr, Co, Mo, Ru and W doping could be beneficial to the ductility by both weakening the directional bonds along the <111> direction and enhancing the d–d interactions of the transition metals–Ni atom pair, namely by the transition from covalent bonds to metallic bonds which was beneficial for dislocation to migrate. The results agreed well with the available experimental data and other theoretical results, proving that the model linking the electronic structure and ductility is reliable and can be used as guidance for alloy design.     

Projection structure of photosystem II In vivo determined by cryo-electron crystallography

Photosystem II (PSII) is a protein-pigment complex situated in the thylakoid membranes of plants and cyanobacteria where it catalyses the conversion of light into chemical energy. This energy is used to extract electrons from water, during which process oxygen is evolved. Owing to its extreme fragility and the large number of polypeptides (>20) it is composed of, the complex has so far proven recalcitrant to high-resolution structural studies. Cryo-electron crystallography of 2-D crystals (a = 15.4 nm, b = 23.1 nm, γ = 97.2°, p1) comprising in situ PSII revealed the first projection structure of the native complex. The unit cell contain one monomeric complex in which three central domains straddle an elongated intramolecular cavity. In conjunction with earlier data, these central domains were assigned to the reaction centre core subunits of PSII consisting of CP43, CP47, the reaction centre heterodimer D1/D2 and cytochrome b-559. The data are discussed in view of the evolution of reaction centres from anoxygenic to oxygenic photosynthesis.     

双原子填充式skutterudite化合物的结构及X射线光电子能谱分析

用高温熔融、淬火、扩散退火结合放电等离子烧结(SPS)法合成了Ca和Ce复合填充的单相Ca_mCe_nFe_xCo_4-xSb₁₂(m=0.17—0.27，n=0.05—0.25，x=1.5)化合物，并结合Rietveld结构解析以及X射线光电子能谱(XPS)分析研究了两种原子复合填充skutterudite化合物的结构与填充状态.Rietveld结构解析表明，Ca_mCe_nFe_1.5Co_2.5Sb₁₂化合物具有skutterudite结构，Ca和Ce原子填充到了Sb的二十面体空洞中，填充原子热振动参数B_Ca/Ce远大于框架原子的热振动参数B_Fe/Co和B_Sb.XPS元素窄区谱分析结果表明，Sb原子在结构中有五种化学状态，每种化学状态的相对含量主要由总填充分数决定，填充原子Ca在Sb的二十面体空洞出现概率有三种可能，但在中心位置出现的概率最大. 关键词： skutterudite化合物 双原子复合填充 结构 X射线光电子能谱分析     

The fluorescence properties and NMR analysis of protopine and allocryptopine

The fluorescence properties of protopine and allocryptopine in aqueous and organic environments are described for the first time. The fluorescence of alkaloids and their pH-dependent interconversion to cationic forms (transannular interaction) were studied using steady-state and time-resolved fluorescence techniques. For the analysis of tricyclic base and cis/trans tetracyclic cations of the alkaloids, NMR and X-ray crystallography were used.     

Strain distributions and electronic structure of three-dimensional InAs/GaAs quantum rings

This paper presents a finite element calculation for the electronic structure and strain distribution of self-organized InAs/GaAs quantum rings. The strain distribution calculations are based on the continuum elastic theory. An ideal three-dimensional circular quantum ring model is adopted in this work. The electron and heavy-hole energy levels of the InAs/GaAs quantum rings are calculated by solving the three-dimensional effective mass Schr?dinger equation including the deformation potential and piezoelectric potential up to the second order induced by the strain. The calculated results show the importance of strain and piezoelectric effects, and these effects should be taken into consideration in analysis of the optoelectronic characteristics of strain quantum rings.