Simulation of X-ray diffraction in a cylindrical crystal

2020 ◽  
Vol 53 (5) ◽  
pp. 1203-1211
Author(s):  
Vasily I. Punegov ◽  
Sergey I. Kolosov
Keyword(s):  
Numerical Simulation ◽  
Recurrence Relations ◽  
Bragg Diffraction ◽  
Small Radius ◽  
Large Radius ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Reflection And Transmission ◽  
X Ray ◽  
Cylindrical Crystal

Using the two-dimensional recurrence relations of X-ray dynamical diffraction, a numerical simulation of reflection and transmission intensity in a cylindrical crystal has been performed. It is shown that for crystals with a small radius Bragg diffraction is realized. For crystals of large radius, Bragg–Laue diffraction occurs, which is characterized by Bragg diffraction on the upper part of the crystal, as well as the presence of Pendellösung oscillations inside the cylindrical crystal. The reciprocal space maps of dynamical and kinematical diffraction have been calculated.

scholarly journals Femtosecond X-ray diffraction from two-dimensional protein crystals

IUCrJ ◽  
2014 ◽  
Vol 1 (2) ◽  
pp. 95-100 ◽  
Author(s):  
Matthias Frank ◽  
David B. Carlson ◽  
Mark S. Hunter ◽  
Garth J. Williams ◽  
Marc Messerschmidt ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Bragg Diffraction ◽  
Protein Crystal ◽  
Protein Crystals ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Linac Coherent Light Source ◽  
Diffraction Patterns ◽  
Better Than

X-ray diffraction patterns from two-dimensional (2-D) protein crystals obtained using femtosecond X-ray pulses from an X-ray free-electron laser (XFEL) are presented. To date, it has not been possible to acquire transmission X-ray diffraction patterns from individual 2-D protein crystals due to radiation damage. However, the intense and ultrafast pulses generated by an XFEL permit a new method of collecting diffraction data before the sample is destroyed. Utilizing a diffract-before-destroy approach at the Linac Coherent Light Source, Bragg diffraction was acquired to better than 8.5 Å resolution for two different 2-D protein crystal samples each less than 10 nm thick and maintained at room temperature. These proof-of-principle results show promise for structural analysis of both soluble and membrane proteins arranged as 2-D crystals without requiring cryogenic conditions or the formation of three-dimensional crystals.

Benefits of two-dimensional detectors for synchrotron X-ray diffraction studies of thin film mechanical behavior

2008 ◽  
Vol 41 (6) ◽  
pp. 1076-1088 ◽  
Author(s):  
Guillaume Geandier ◽  
Pierre-Olivier Renault ◽  
Simon Teat ◽  
Eric Le Bourhis ◽  
Bruno Lamongie ◽  
...  
Keyword(s):  
Thin Film ◽  
Tensile Testing ◽  
Gold Films ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Reflection And Transmission ◽  
Strain Measurements ◽  
X Ray ◽  
Polycrystalline Thin Films

Performing a completein situmechanical property analysis of polycrystalline thin films using X-ray diffraction is time consuming with most standard diffraction beamlines at synchrotron facilities and not realistic with laboratory diffractometers. Two-dimensional detection is shown to enable relatively fast and reliable X-ray strain measurements duringin situtensile testing of gold films deposited on polyimide substrates. Advantages and drawbacks in the use of two-dimensional detectors for this type of analysis are discussed for two commonly used geometries: reflection and transmission.

Tubulin structure at intermediate resolution

1995 ◽  
Vol 53 ◽  
pp. 852-853
Author(s):  
K. H. Downing ◽  
S. G. Wolf ◽  
E. Nogales
Keyword(s):  
High Resolution ◽  
Structural Data ◽  
Therapeutic Drug ◽  
Zinc Ions ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Negative Stain ◽  
Functional Mechanisms ◽  
Tubulin Structure

Microtubules are involved in a host of critical cell activities, many of which involve transport of organelles through the cell. Different sets of microtubules appear to form during the cell cycle for different functions. Knowledge of the structure of tubulin will be necessary in order to understand the various functional mechanisms of microtubule assemble, disassembly, and interaction with other molecules, but tubulin has so far resisted crystallization for x-ray diffraction studies. Fortuitously, in the presence of zinc ions, tubulin also forms two-dimensional, crystalline sheets that are ideally suited for study by electron microscopy. We have refined procedures for forming the sheets and preparing them for EM, and have been able to obtain high-resolution structural data that sheds light on the formation and stabilization of microtubules, and even the interaction with a therapeutic drug.Tubulin sheets had been extensively studied in negative stain, demonstrating that the same protofilament structure was formed in the sheets and microtubules. For high resolution studies, we have found that the sheets embedded in either glucose or tannin diffract to around 3 Å.

Synthesis and Structure of a Clathrated Two-Dimensional Metal-Organic Framework: [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2·H2O (L = Bis(1-pyrazinylethylidene)hydrazine)

2008 ◽  
Vol 73 (1) ◽  
pp. 24-31
Author(s):  
Dayu Wu ◽  
Genhua Wu ◽  
Wei Huang ◽  
Zhuqing Wang
Keyword(s):  
Metal Organic Framework ◽  
Channel Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Square Planar ◽  
Metal Organic ◽  
Aqueous Meoh ◽  
Organic Framework

The compound [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2 was obtained by the reaction of Cd(ClO4)2, bis(1-pyrazinylethylidene)hydrazine (L) and 4,4'-bipyridine in aqueous MeOH. Single-crystal X-ray diffraction has revealed its two-dimensional metal-organic framework. The 2-D layers superpose on each other, giving a channel structure. The square planar grids consist of two pairs of shared edges with Cd(II) ion and a 4,4'-bipyridine molecule each vertex and side, respectively. The square cavity has a dimension of 11.817 × 11.781 Å. Two guest molecules of bis(1-pyrazinylethylidene)hydrazine are clathrated in every hydrophobic host cavity, being further stabilized by π-π stacking and hydrogen bonding. The results suggest that the hydrazine molecules present in the network serve as structure-directing templates in the formation of crystal structures.

scholarly journals Study on X-ray Induced Two-Dimensional Thermal Shock Waves in Carbon/Phenolic

Materials ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3553
Author(s):  
Dengwang Wang ◽  
Yong Gao ◽  
Sheng Wang ◽  
Jie Wang ◽  
Haipeng Li
Keyword(s):  
Numerical Simulation ◽  
Shock Wave ◽  
Wave Propagation ◽  
Thermal Shock ◽  
Anisotropic Material ◽  
Energy Deposition ◽  
X Rays ◽  
Two Dimensional ◽  
X Ray ◽  
Deposition Depth

Carbon/Phenolic (C/P), a typical anisotropic material, is an important component of aerospace and often used to protect the thermodynamic effects of strong X-ray radiation. In this paper, we establish the anisotropic elastic-plastic constitutive model, which is embedded in the in-house code “RAMA” to simulate a two-dimensional thermal shock wave induced by X-ray. Then, we compare the numerical simulation results with the thermal shock wave stress generated by the same strong current electron beam via experiment to verify the correctness of the numerical simulation. Subsequently, we discuss and analyze the rules of thermal shock wave propagation in C/P material by further numerical simulation. The results reveal that the thermal shock wave represents different shapes and mechanisms by the radiation of 1 keV and 3 keV X-rays. The vaporization recoil phenomenon appears as a compression wave under 1 keV X-ray irradiation, and X-ray penetration is caused by thermal deformation under 3 keV X-ray irradiation. The thermal shock wave propagation exhibits two-dimensional characteristics, the energy deposition of 1 keV and 3 keV both decays exponentially, the energy deposition of 1 keV-peak soft X-ray is high, and the deposition depth is shallow, while the energy deposition of 3 keV-peak hard X-ray is low, and the deposition depth is deep. RAMA can successfully realize two-dimensional orthotropic elastoplastic constitutive relation, the corresponding program was designed and checked, and the calculation results for inspection are consistent with the theory. This study has great significance in the evaluation of anisotropic material protection under the radiation of intense X-rays.

One Step Synthesis and Characterization of Zirconia-Graphene Composites

2012 ◽  
Vol 600 ◽  
pp. 174-177 ◽  
Author(s):  
Jian Fei Xia ◽  
Zong Hua Wang ◽  
Yan Zhi Xia ◽  
Fei Fei Zhang ◽  
Fu Qiang Zhu ◽  
...  
Keyword(s):  
Synthesis And Characterization ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Graphene Composite ◽  
Transmission Electron ◽  
One Step ◽  
Ft Ir ◽  
Xrd Techniques

Zirconia-graphene composite (ZrO2-G) has been successfully synthesized via decomposition of ZrOCl2•6H2O in a water-isopropanol system with dispersed graphene oxide (GO) utilizing Na2S as a precursor could enable the occurrence of the deposition of Zr4+ and the deoxygenation of GO at the same time. Transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) techniques were used to characterize the samples. It was found that graphene were fully coated with ZrO2, and the ZrO2 existing in tetragonal phase, which resulted in the formation of two-dimensional composite.

Two-dimensional lanthanide(III) coordination polymers: solvothermal synthesis, crystal structure, and stability

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Runmei Ding ◽  
Zixin He ◽  
Meilin Wang ◽  
Danian Tian ◽  
Peipei Cen
Keyword(s):  
Crystal Structure ◽  
Coordination Polymers ◽  
Solvothermal Synthesis ◽  
Analysis Data ◽  
Water Stability ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Solvothermal Conditions

AbstractBased on 2-(4-pyridyl)-terephthalate (H2pta) and oxalate ligands, two new lanthanide-containing coordination polymers (CPs), [Tb(pta)(C2O4)0.5(H2O)2)]·2H2O (1) and [Sm(pta)(C2O4)0.5(H2O)2)]·2H2O (2), have been synthesized under solvothermal conditions. The structures of both 1 and 2 have been determined by single-crystal X-ray diffraction. Infrared, elemental analysis, powder X-ray diffraction and thermogravimetric analysis data are also presented. The crystals of 1 and 2 exhibit isostructural layer-like networks, crystallizing in the triclinic space group P$‾{1}$. The layers are further stabilized and associated into 3D architectures through hydrogen bonding. Remarkably, the CPs 1 and 2 exhibit excellent water stability and remarkable thermostability with thermal decomposition temperatures of more than 420 °C.

scholarly journals c-Perpendicular Orientation of Poly(ʟ-lactide) Films

Polymers ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1572
Author(s):  
Baku Nagendra ◽  
Paola Rizzo ◽  
Christophe Daniel ◽  
Lucia Baldino ◽  
Gaetano Guerra
Keyword(s):  
Low Temperature ◽  
Film Plane ◽  
Wide Angle ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Amorphous Films ◽  
High Transparency ◽  
X Ray ◽  
Crystalline Forms ◽  
Induced Crystallization

Poly(ʟ-lactide) (PLLA) films, even of high thickness, exhibiting co-crystalline and crystalline α phases with their chain axes preferentially perpendicular to the film plane (c⊥ orientation) have been obtained. This c⊥ orientation, unprecedented for PLLA films, can be achieved by the crystallization of amorphous films as induced by low-temperature sorption of molecules being suitable as guests of PLLA co-crystalline forms, such as N,N-dimethylformamide, cyclopentanone or 1,3-dioxolane. This kind of orientation is shown and quantified by two-dimensional wide-angle X-ray diffraction (2D-WAXD) patterns, as taken with the X-ray beam parallel to the film plane (EDGE patterns), which present all the hk0 arcs centered on the meridian. PLLA α-form films, as obtained by low-temperature guest-induced crystallization, also exhibit high transparency, being not far from those of the starting amorphous films.

Hydrothermal synthesis, crystal structure and properties of a two-dimensional uranyl coordination polymer based on a flexible zwitterionic ligand

2018 ◽  
Vol 74 (3) ◽  
pp. 366-371 ◽  
Author(s):  
Wen Cui ◽  
Ruyu Wang ◽  
Xi Shu ◽  
Yu Fan ◽  
Yang Liu ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Hydrothermal Reaction ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Uranyl Compounds ◽  
X Ray ◽  
Potential Applications ◽  
Ft Ir ◽  
Fuel Reprocessing ◽  
Ft Ir Spectroscopy

The interaction between the uranyl cation, (UO2)2+, and organic species is of interest due to the potential applications of the resulting compounds with regard to nuclear waste disposal and nuclear fuel reprocessing. The hydrothermal reaction of various uranyl compounds with flexible zwitterionic 1,1′-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate) dihydrochloride (Bpmb·2HCl) in deionized water containing drops of H2SO4resulted in the formation of a novel two-dimensional uranyl coordination polymer, namely poly[tetraoxido{μ2-1,1′-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate)}di-μ3-sulfato-diuranium(VI)], [(UO2)2(SO4)2(C20H16N2O4)]n, (1). Single-crystal X-ray diffraction reveals that this coordination polymer exhibits a layered arrangement and the (UO2)2+centre is coordinated by five equatorial O atoms. The structure was further characterized by FT–IR spectroscopy, powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA). The polymer shows high thermal stability up to 696 K. Furthermore, the photoluminescence properties of (1) has also been studied, showing it to exhibit a typical uranyl fluorescence.

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