Filters
total: 1084
filtered: 861
Search results for: x-ray photoelectron spectroscopy
-
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...
-
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,...
-
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...
-
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...
-
A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
-
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...
-
Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
-
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
-
Use of X-ray radiography in the diagnosis of bonded anchors
PublicationKotwy wklejane należą do najbardziej popularnych metod montażu elementów konstrukcyjnych. Promieniowanie rentgenowskie częściowo umożliwia diagnostykę zespolenia lepiszcza z podłożem. W pracy przedstawiono wyniki analizy wpływu parametrów technicznych aparatów rentgenowskich na sposób i dokładność wykonania zdjęć diagnostycznych osadzenia kotew stalowych przy zastosowaniu lepiszcza syntetycznego
-
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...
-
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...
-
X-Ray Computer Tomography Study of Degradation of the Zircaloy-2 Tubes Oxidized at High Temperatures
PublicationThe investigations of high-temperature oxidation of zirconium alloys, applied for fuel pellets in nuclear power plants, are usually limited to oxidation kinetics, phase transformations and microstructural characterization. The purpose of this research was to characterize the degradation phenomena occurring within oxide layer and at the interface oxide/metal, on internal and external Zircaloy-2 tube...
-
High-pressure X-ray Diffraction Study of SrSi2O2N2:Eu2+
Publication -
Response of thermoluminescence dosemeters statically exposed to X-ray radiation
Publication -
Glass-ceramic sealants and steel interconnects: accelerated interfacial stability and reactivity tests at high temperature
PublicationHigh-temperature reactions between glass-ceramic sealants and Fe-Cr alloy interconnects may lead to the formation of undesirable phases, and consequently degradation of solid oxide fuel/electrolyser devices. In this work, three different glass-ceramic sealants (Na-containing, Ba-containing, Sr-containing compositions) and Fe22Cr stainless steel powders (raw and pre-oxidised) are considered in order to test their chemical reactivity...
-
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...
-
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...
-
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....
-
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...
-
Photoelectron-photoabsorption (PePa) database
PublicationIn this paper a recently launched Photoelectron-Photoabsorption Database is presented. The database was developed in order to gather all the photoelectron and photoabsorption spectra measured by various collaborators over the years as well as to ease the access to the data to the potential users. In the paper the main features of the database were described and its outline explained.
-
Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublicationMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
-
Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
-
European X-Ray Free Electron Laser (EXFEL): local implications
Publication -
K X-ray line energies as diagnostics of warm dense plasma
Publication -
The K X-ray line structures for a warm dense copper plasma
Publication -
Performance of a fuel cell optimized for in situ X-ray absorption experiments
PublicationKomercyjna komórka ogniwa paliwowego typu PEM została zmodyfikowana w celu realizacji pomiaru XAS w warunkach pracy ogniwa. Modyfikacja komórki miała na celu optymalizację jej parametrów pod kątem eksperymentu XAS realizowanego w modzie transmisyjnym i fluorescencyjnym, poprzez minimalizację absorpcji komórki, przy zachowaniu jej parametrów elektrochemicznych. W pracy zostały zaprezentowane szczegóły techniczne komórki a jej efektywność...
-
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....
-
Mechanical and fracture properties of concrete reinforced with recycled and industrial steel fibers using Digital Image Correlation technique and X-ray micro computed tomography
PublicationPaper presents investigation of fracture phenomenon in plain concrete and in concrete reinforced with both recycled steel fibers (RSF) and industrial steel fibers (ISF). The wedge splitting test (WST), which enables stable crack propagation for quasi-brittle materials, was carried out on 75 75 75 mm cube samples. Initially, fracture process zone development was investigated only on the surface of samples using Digital Image Correlation...
-
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...
-
X-ray and NMR structural studies of the series of porphyrazines with peripheral pyrrolyl groups
Publication -
Structure of Kα1,2 - and Kβ1,3 -emission x-ray spectra for Se, Y, and Zr
Publication -
Precise x-ray energies of gadolinium determined by a combined experimental and theoretical approach
Publication -
Use of X-Ray Computed Tomography for Ice Detection Applied to Organ Cryopreservation
Publication -
Ovarian tissue cryopreservation by stepped vitrification and monitored by X-ray computed tomography
Publication -
BIOLOGICAL AGE ASSESSMENT ALGORITHMS BASED ON X-RAY IMAGES OF BONE TISSUE
Publication-
-
Two-photon double ionization of atoms in attosecond x-ray radiation fields
PublicationWe consider two-photon double ionization of helium with 100, 200, and 400 eV excess energy for the two ejected electrons, corresponding to photon energies of 89.5, 139.5, and 239.5 eV, respectively. We focus on the case of ultrashort pulses (two oscillations of the field) and develop an approach to calculate the two-photon transition matrix elements within the lowest order of the time-dependent perturbation theory. One of the...
-
Mechanical and radiation shielding properties of concrete reinforced with boron--basalt fibers using Digital Image Correlation and X--ray micro--computed tomography
PublicationThe paper presents experimental investigations of the radiation shielding, mechanical and fracture properties of concrete reinforced with 5 kg/m3 of novel basalt fibers infused with boron oxide (BBF). However, further studies concerning other dosages i.e. 1 kg/m3, 10 kg/m3, 15 kg/m3 and 20 kg/m3 are currently carried out. Experiments with neutron source revealed that addition of BBF as a dispersed concrete reinforcement could improve...
-
Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
-
Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
-
Monitoring the fracture process of concrete during splitting using integrated ultrasonic coda wave interferometry, digital image correlation and X-ray micro-computed tomography
PublicationThe paper deals with the continuous-time monitoring of mechanical degradation in concrete cubes under splitting. A series of experiments performed with integrated coda wave interferometry (CWI) and digital image correlation (DIC), supported with X-ray micro-computed tomography (micro-CT) is reported. DIC and micro-CT techniques were used to characterize the fracture process in detail. CWI method was proved to be effective in the...
-
The K x-ray line structures of the 3d-transition metals in warm dense plasma
Publication -
On the interpretation of high-resolution x-ray spectra from JET with an ITER-like wall
Publication -
Enhancing Luminescence and X-ray Absorption Capacity of Eu3+:LaF3 Nanoparticles by Bi3+ Codoping
Publication -
The bismuth atom neighbourhood in bismuth-silicate glasses from X-ray absorption experiment
PublicationPraca zawiera wyniki strukturalnej analizy EXAFS lokalnego otoczenia atomów bizmutu w krystalicznym tlenku bizmutu (odmiana alfa) i w szklach bizmutowo-krzemianowych o składzie xBi2O3 (1-x)SiO2,x=0.3, 0.4, 0.5, 0.6. Analizę XA- FS realizowano w oparciu o metodę GNXAS. Otrzymane wyniki porównano z danymi literaturowym.
-
Experimental investigations of fracture process in concrete by means of x-ray micro-computed tomography
PublicationW artykule pokazano doświadczalne wyniki badań procesu pękania w betonie stosując mikro-tomografię. Doświadczenia wykonano dla zginanych belek betonowych. Wyniki doświadczalne modelowano stosując MES na bazie modelu z degradacją sztywności sprężystej z nielokalnym osłabieniem. Beton symulowano jako materiał 4-fazowy. Uzyskano dobra zgodność wyników MES z doświadczeniami.
-
Experimental investigations on water sorptivity in mortars with the use of X-ray micro-CT system.
PublicationW pracy doswiadczalnej zbadano zjawisko sorpcji wody w pryzmatycznych próbkach zapraw, które jest ściśle powiązane z trwałością materiału. Sorpcyjność oceniana na etapie ustalonym w połączeniu z warunkami zewnętrznymi może być wykorzystana do przewidywania okresu użytkowania. Sorpcyjność początkową i wtórną wody w próbkach zapraw nienasyconych zmierzono w badaniach laboratoryjnych zgodnie z normą amerykańską ASTM C 1585–04. Wpływ...
-
Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
-
Method for prediction of the frost resistance ability of air‐entrained concrete based on the 3D air void characteristics by x‐ray micro‐CT
PublicationIn modern construction, one of the most important factors in the execution of contracts is time. Standard procedures for assessing the frost resistance or concrete are usually very time-consuming and can take up to 40 days. The current paper is experimentally and practically oriented. It presents an alternative testing method, based on air void network, that allows to assess the frost resistance of concrete within just a few days...
-
Modeling of the L and M x-ray line structures for tungsten in high-temperature tokamak plasmas
Publication -
Modelling of the soft X-ray tungsten spectra expected to be registered by GEM detection system for WEST
Publication