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Search results for: x-ray crystallography
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A high-accuracy complex-phase method of simulating X-ray propagation through a multi-lens system
PublicationThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied. The error of simulation is analytically estimated and investigated. It was found that a very detailed difference grid is required for reliable and accurate calculations of the propagation of X-ray waves through a multi-lens...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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FPGA-based LLRF control module for x-ray free electron laser and TESLA feedback system
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Detection of Cystic Fibrosis Symptoms Based on X-Ray Images Using Machine Learning- Pilot Study
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Inelastic X-Ray Scattering Studies of Phonon Dispersion in PbTe and (Pb,Cd)Te Solid Solution
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Diagnostics of the plasma parameters based on the K X-ray line positions for various 4d and 4f metals
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Analysis of the bulk solid flow during gravitational silo emptying using X-ray and ECT tomography
PublicationW pracy przedstawiono wyniki pomiarów zmian koncentracji piasku bezkohezyjnego zachodzących w prostokątnym modelu silosu opróżnianym grawitacyjnie. Pomiary wykonano z zastosowaniem kontynualnego promieniowania rentgenowskiego oraz z użyciem tomografii pojemnościowej. Badania wykonano dla zróżnicowanego zagęszczenia początkowego piasku oraz różnego stopnia szorstkości ścian. Szczególny nacisk położono na zachowanie sie materiału...
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Quantitative estimation of volume changes of granular materials during silo flow using X-ray tomography.
PublicationW artykule przedstawiono wyniki badań doświadczalnych nad zmianami objętościowymi materiału granulowanego podczas przepływu silosowego. Badania wykonano przy zastosowaniu tomografii rentgenowskiej. Wyniki porównano z wynikami doświadczalnymi przy zastosowaniu cyfrowej obróbki zdjęć płynącego materiału.
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Individual contributions of M X-ray line from Cu- and Co-like tungsten ions and L X-ray line from Ne-like molybdenum ions – Benchmarks for new approach to determine the high-temperature tokamak plasma parameters
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A high-accuracy method of computation of x-ray waves propagation through an optical system consisting of many lenses
PublicationThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. Two differential equations are contemplated for solving the problem for electromagnetic wave propagation: first – an equation for the electric field, second – an equation derived for a complex phase of an electric field. Both equations are solved by the use of a finite-difference method. The simulation error is estimated...
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Age Prediction from Low Resolution, Dual-Energy X-ray Images Using Convolutional Neural Networks
PublicationAge prediction from X-rays is an interesting research topic important for clinical applications such as biological maturity assessment. It is also useful in many other practical applications, including sports or forensic investigations for age verification purposes. Research on these issues is usually carried out using high-resolution X-ray scans of parts of the body, such as images of the hands or images of the chest. In this...
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3D X-ray Micro-CT Analysis of Rebar Corrosion in Reinforced Concrete Subjected to a Chloride-Induced Environment
PublicationThe paper presents experimental investigations of the concrete cover protective ability to coun-teract rebar corrosion in reinforced concrete cubes. To study and quantify the consequences of corrosion a reinforced concrete sample was subjected to chloride-induced environment in order to get corroded and combined with un-corroded sample. Chloride-accelerated technique can in-duce a high degree of corrosion within at a controlled...
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Combining X-ray tomogrpahy imaging and DEM simulations to investigate granular material flow during silo discharging
PublicationEven after few decades of research, the study of particle motion taking place during silo discharging hasn’t been fully addressed, both experimentally and numerically, because of nontrivial behaviors that occur during associated flow patterns. For instance, discrete element method (DEM) has shown good qualitative prediction potential of velocity profile, but, on the other hand, frequently failed to match quantitatively experimental...
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Two-dimensional simulations of concrete fracture at aggregate level with cohesive elements based on X-ray lCT images
PublicationThe paper presents results of two-dimensional meso-scale simulations of fracture in notched concrete beams subjected to three-point bending test. Concrete was assumed as a 4-phase material composed of aggregate grains placed in the cement matrix, interfacial transitional zones (ITZs) and macro-voids. The particle distribution was taken from real concrete beams on the basis of X-ray lCT images. Comprehensive numerical analyses were carried...
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Theoretical Modeling of High-Resolution X-ray Spectra Emitted by Tungsten and Molybdenum Ions from Tokamak Plasmas
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Modeling of the K and L x-ray line structures for molybdenum ions in warm dense Z-pinch plasma
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Incensfuran: isolation, X-ray crystal structure and absolute configuration by means of chiroptical studies in solution and solid state
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X-ray diffraction and high-resolution NMR spectroscopy of methyl 3azido-2,3-dideoxy-ŕD-lyxo-hexopyranoside
PublicationOpisano strukturę 3-azydo-2,3 dideoksy-ŕ-d-lykso-heksopiranozydu metylu na podstawie danych otrzymanych przy pomocy rentgenowskiej analizy strukturalnej oraz wysokorozdzielczej spektroskopii magnetycznego rezonansu jądrowego. Przedyskutowano również wpływ pierścieniowego atomu tlenu na wartości stałych sprężeń atomów wodoru przy atomach C6 i C1 pierścienia 2-deoksy-D-lyksooraz-D-ksylo-heksopiranozydów.
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Crystallization and preliminary X-ray analysis of the isomerase domain of glucosamine-6-phosphate synthase from Candida albicans
PublicationSyntaza glukozamino-6-fosforanu (EC 2.6.1.16) katalizuje pierwszy, praktycznie nieodwracalny etap w szlaku biosyntezy heksozoamin, którego produktem końcowym jest UDP-GlcNAc, kluczowy substrat dla tworzenia ściany komórkowej drobnoustrojów. Otrzymano kryształy domeny izomerazowej syntazy GlcN-6-P z Candida albicans, składającej się z reszt 346-712 (42 kDa). Analiza rentgenograficzna kryształu wykazała, że należy on do grupy przestrzennej...
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A three-dimensional meso-scale approach with cohesive elements to concrete fracture based on X-ray μCT images.
PublicationArtykuł omawia wyniki numeryczne dotyczące pękania betonu uzyskane stosując trójwymiarowy model mezoskopowy z elementami kohezyjnymi. Obliczenia trójwymiarowe zostały wykonane dla zginanej belki betonowej. Beton został opisany jako model 3-fazowy. Mikrostruktura betonu odpowiadała zdjęciom tomograficznym. Wyniki numeryczne zostały porównane z wynikami doświadczalnymi. Uzyskano b. dobra zgodność między wynikami numerycznymi i doświadczalnymi.
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates
PublicationHydrogen bonds in triethylammonium and pyridinium silanethiolate salts have been characterized by X-ray, FT–IR and NMR spectroscopies. DFT calculations reveal strongly asymmetric double-well minima at the potential energy curves of the studied compounds
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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MODELLING OF CONCRETE FRACTURE AT AGGREGATE LEVEL USING DEM BASED ON X-RAY mu CT IMAGES OF INTERNAL STRUCTURE
PublicationThe paper describes two-dimensional meso-scale numerical results of fracture in notched concrete beams under quasi-static three-point bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones (ITZs) and air voids. As a numerical approach, the discrete element method (DEM) was used. The concrete micro-structure in calculations was directly...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Study of microstress state of P91 steel using complementary mechanical Barkhausen, magnetoacoustic emission, and X-ray diffraction techniques
PublicationThe paper deals with assessment of microstress state of martensite P91 steel using three complementary techniques: mechanical Barkhausen emission, magnetoacoustic emission (MAE), and X-ray diffraction (XRD) profile analysis. Magnetic coercivity Hc and microstructure were investigated with inductive magnetometry and magnetic force microscopy (MFM), respectively. Internal stress level of P91 steel was modified by heat treatment....
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The synthesis, x-ray structure and metal cation complexation properties of colored crown with two heterocyclic residues as a part of macrocycle
PublicationZsyntezowano nowy eter koronowy zawierający ugrupowanie azowe, resztę pirolu i pirydyny w pierścieniu makrocyklicznym. Badano zdolność kompleksowania kationów metali w acetonitrylu oraz mieszaninę acetonitryl-woda. Do pomiarów wykorzystano spektrofotometrię UV-Vis. Ustalono strukturę krystalograficzną otrzymanego związku.
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Synthesis and Properties of Di-isopropylamino Derivatives of Diphosphanes and Triphosphanes: The X-Ray Structure of (iPr2N)2P-P(SiMe3)2
PublicationPrzeprowadzono reakcję (iPr2N)2PCl z P(SiMe3)2Li w wyniku której otrzymano difosfan (iPr2N)2P-P(SiMe3)2. Strukturę związku określono przy pomocy rentgenowskiej analizy strukturalnej. Otrzymano także pochodną litową (iPr2N)2P-P(SiMe3)Li w rekcji z nBuLi. W reakcji (iPr2N)2PCl z (iPr2N)2P-P(SiMe3)Li otrzymano trifosfan (iPr2N)2P-P(SiMe3)-P(NiPr2)2 z dużą wydajnością. Próby otrzymania pochodnej litowej (iPr2N)2P-PLi-P(NiPr2)2 zakończyły...
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An optimized controlled rate slow cooling protocol for bovine ovarian tissue cryopreservation by means of X-ray computed tomography
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Bimodal Nd-Doped LuVO4 Nanoprobes Functionalized with Polyacrilic Acid for X-Ray Computed Tomography and NIR Luminescent Imaging
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Modeling of soft N, M and L X-ray lines from tungsten relevant to plasma parameters in the WEST tokamak
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Unraveling the origin of the complex structure of the thorium Lγ x-ray lines in high-resolution spectra induced by heavy projectiles
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Morphology changes in Fe-Cr porous alloys upon high-temperature oxidation quantified by X-ray tomographic microscopy
PublicationThe effect of high-temperature oxidation at 850 C (10 h, 30 h, 100 h) and 900 C (10 h) on porous (30 % porosity) ferritic stainless steel (Fe22Cr) has been investigated using synchrotron tomographic microscopy, which allowed for visualisation, separation and quantitative analysis of the metallic core, closed pores, open pores and oxide scale phase. The same regions within the samples were investigated before and after oxidation...
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Modelling of concrete facture at aggregate level using DEM based on x-ray mu CT images of internal structure
PublicationW artykule pokazano wyniki dyskretne DEM dla pękania betonu poddanego zginaniu. Beton został symulowany jako ośrodek 4-fazowy. Mikrostrukturę betonu określono na podstawie zdjęć uzyskanych mikro-tomografem. Szczególną uwagę zwrócono na zjawiska mikrostrukturalne podczas zarysowania na poziomie kruszywa.
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Modelling of concrete fracture at aggregate level using FEM and DEM based on X-ray uCT images of internal structure
PublicationArtykuł podejmuje problem pękania w zginanych belkach betonowych. Proces pękania był obserwowany przy zastosowaniu mikrotomografii . Zaobserwowany proces był symulowany numerycznie przy zastosowaniu metody elementów skończonych i metody elementów dyskretnych. Beton był opisany jako materiał 4-fazowy. Otrzymano dobrą zgodność wyników numerycznych z doświadczalnymi.
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A three-dimensional meso-scale approach to concrete fracture based on combined DEM with x-ray micro-CT images
PublicationArtykuł omawia wyniki numeryczne uzyskane stosując 3-wymiarowy mezoskopowy model do opisu pękania w betonie na poziomie kruszywa w belce z nacięciem podczas zginania. Do obliczeń użyto metodę elementów dyskretnych. Beton został opisany jako materiał 4-fazowy złożony z kruszywa, zaprawy, makro-porów i stref przejściowych miedzy kruszywem a zaprawą. Kształt i położenia kruszywa przyjęto na podstawie skanów z mikro-tomografu. Uzyskano...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublicationPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Local structural and chemical ordering of nanosized Pt(3±δ)Co probed by multiple-scattering x-ray absorption spectroscopy
PublicationThis work reports a detailed investigation of the local structure and chemical disorder of a Pt(3±δ)Co thin film and Pt(3±δ)Co nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations...
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Computer-Aided Diagnosis of COVID-19 from Chest X-ray Images Using Hybrid-Features and Random Forest Classifier
PublicationIn recent years, a lot of attention has been paid to using radiology imaging to automatically find COVID-19. (1) Background: There are now a number of computer-aided diagnostic schemes that help radiologists and doctors perform diagnostic COVID-19 tests quickly, accurately, and consistently. (2) Methods: Using chest X-ray images, this study proposed a cutting-edge scheme for the automatic recognition of COVID-19 and pneumonia....
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Comparative X-ray diffraction and Mössbauer spectroscopy studies of BiFeO3 ceramics prepared by conventional solid-state reaction and mechanical activation
PublicationThe aim of this work was to prepare BiFeO3 by modified solid-state sintering and mechanical activation processes and to investigate the structure and hyperfine interactions of the material. X-ray diffraction and Mössbauer spectroscopy were applied as complementary methods. In the case of sintering, BiFeO3 phase was obtained from the mixture of precursors with 3 and 5 % excess of Bi2O3 during heating at 1023 K. Small amounts of...
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Application of vibrational spectroscopy, thermal analyses and X-Ray diffraction in the rapid evaluation of the stability in solid-state of ranitidine, famotidine and cimetidine
PublicationThis paper reports the study on applicability of Fourier transform infrared (FTIR), near-infrared (NIR) and Raman spectroscopy, differential scanning calorimetry (DSC) and X-ray diffraction (XRD) for the estimation of the chemical stability and photostability of histamine H2-receptor antagonist substances. Ranitidine hydrochloride (RAN), famotidine (FAM) and cimetidine (CIM) were tested and differences in sensitivity were measured...
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Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublicationCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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X-ray images of Baltic herring
Open Research DataA methodology for studying the geometric shape of Baltic herring swimbladders including the optimal way of catching, transporting and storing fish, the X-ray measurements and the X-ray image analysis, that does not change the natural shape of the fish swimbladder was developed. Fish for research was obtained in the area of the Polish coastal zone...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV–Vis, magnetic and EPR studies and chemotherapeutic potential
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CALIBRATION OF LOW ENERGY X-RAY EXPERIMENTAL SETUP WITH STRONGLY FILTERED BEAM USING DATA FROM A SEMICONDUCTOR AND A THERMOLUMINESCENT DETECTORS
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Determination of selenium by X-ray fluorescence spectrometry using dispersive solid-phase microextraction with multiwalled carbon nanotubes as solid sorbent
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X-Ray difractogramms of multicomponent perovskites
Open Research DataThe dataset contains raw XRD patterns of four exemplary barium perovskites having 5 different B-cations, that is Zr, Hf, Sn, Ti and Ce, Zr, Hf, Sn, Ti and Y, Zr, Hf, Sn, Ti and Yb and Zr, Hf, Sn, Ti and Sm. The perovskites were synthesised and studied in the NCN project "High entropy oxides for energy conversion"
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X-Ray diffraction of the metallic nanostructures
Open Research DataMetallic nanostructures (gold and silver) were manufactured as a thermal annealing of gold or silver thin film. Gold films with thickness of 2.8 nm were deposited on a silicon substrates using a table-top dc magnetron sputtering coater (EM SCD 500, Leica), equipped with quartz microbalance for in-situ thickness measurements. Films were deposited from...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...