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Research into flows in turbine blade seals. Part III: Numerical calculations versus experiment
PublicationPrzedstawiono wyniki badań doświadczalnych przepływów w uszczelnieniu nadbandażowym stopnia turbinowego, przeprowadzonych na powietrznej turbinie modelowej. Rezultaty te porównano z wynikami badań numerycznych z zastosowaniem programu Fluent.
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Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublicationWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublicationThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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Calculations of electron impact ionization cross section for simple biomolecules: formic and acetic acids
PublicationObliczono przekroje czynne na jednokrotną jonizację kwasu mrówkowego oraz kwasu octowego. Obliczenia przeprowadzono używając formalizmu BEB w zakresie energii od progu na jonizację do 400 eV. Wyniki porównano z dostępnymi danymi doświadczalnymi.
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Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
PublicationQuantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Comparison of strain results at a laser weld notch obtained by numerical calculations and experimental measurements
PublicationIn the development of ship structures applying new materials and it’s purposeful placement play an important role. During the last years, especially in a construction of ro-ro type vessels, the usage of novel sandwich structures in cargo decks is profitable. Steel sandwich panel is an innovative solution which at a todays state of development can be used for the construction of any members not taking part in a global bending of...
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Detection of circulating tumor cells by means of machine learning using Smart-Seq2 sequencing
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Evaluating the Role of Circulating Dendritic Cells in Methimazole-Treated Pediatric Graves’ Disease Patients
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Evaluating the Role of Circulating Dendritic Cells in Methimazole-Treated Pediatric Graves’ Disease Patients
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Detection of circulating tumor cells by means of machine learning using Smart-Seq2 sequencing
PublicationCirculating tumor cells (CTCs) are tumor cells that separate from the solid tumor and enter the bloodstream, which can cause metastasis. Detection and enumeration of CTCs show promising potential as a predictor for prognosis in cancer patients. Furthermore, single-cells sequencing is a technique that provides genetic information from individual cells and allows to classify them precisely and reliably. Sequencing data typically...
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Effects of lightning and sprites on the ionospheric potential, and threshold effects on sprite initiation, obtained using an analog model of the global atmospheric electric circuit
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Sensitive Determination of Cd in Small-Volume Samples by Miniaturized Liquid Drop Anode Atmospheric Pressure Glow Discharge Optical Emission Spectrometry
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A miniaturized atmospheric pressure glow microdischarge system generated in contact with a hanging drop electrode – a new approach to spectrochemical analysis of liquid microsamples
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Determination of mercury in mosses by novel cold vapor generation atmospheric pressure glow microdischarge optical emission spectrometry after multivariate optimization
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Size-controlled synthesis of gold nanoparticles by a novel atmospheric pressure glow discharge system with a metallic pin electrode and a flowing liquid electrode
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Development of direct-current, atmospheric-pressure, glow discharges generated in contact with flowing electrolyte solutions for elemental analysis by optical emission spectrometry
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Hanging drop cathode-atmospheric pressure glow discharge as a new method of sample introduction for inductively coupled plasma-optical emission spectrometry
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Preparation and characterization of gold nanoparticles prepared with aqueous extracts of Lamiaceae plants and the effect of follow-up treatment with atmospheric pressure glow microdischarge
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Atmospheric Pressure Plasma-Mediated Synthesis of Platinum Nanoparticles Stabilized by Poly(vinylpyrrolidone) with Application in Heat Management Systems for Internal Combustion Chambers
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First Measurements of the Earth’s Electric Field at the Arctowski Antarctic Station, King George Island, by the New Polish Atmospheric Electricity Observation Network
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Moisture Influence on Compressive Strength of Calcium Silicate Masonry Units–Experimental Assessment and Normative Calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublicationWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Stabilization of Eu3+ under a reductive atmosphere by the Al3+ co-doping of Sr2SiO4:Eu2+/Eu3+
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Mercury emission to the atmosphere from anthropogenic sources in Europe in 2000 and their scenarios until 2020
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Current and future emissions of selected heavy metals to the atmosphere from anthropogenic cources in Europe
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Mercury emission to the atmosphere from anthropogenic sources in Europe in 2000 and their scenarios until 2020
PublicationPrzedstawiono obecny stan wiedzy na temat emisji rtęci ze źródeł antropogenicznych na terenie Europy w roku 2000. Zebrane dane stanowiły bazę wyjściową do opracowania scenariuszy emisji do roku 2020. Ponad połowa całkowitej emisji, szacowanej na 239 tony, pochodzi z energetyki przemysłowej oraz gospodarstw domowych i jest związana ze spalaniem stałych nośnikow energii. Istotnym źródłem emisji jest również produkcja cementu (ok....
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Current and future emissions of selected heavy metals to the atmosphere from anthropogenic cources in Europe
PublicationPrzedstawiono wyniki obliczeń emisji As, Cd, Cr, Ni i Pb do powietrza ze źródeł antropogennych w Europie. Obecnie spalanie paliw jest głównym źródłem emisji As, Cd, Cr i Ni (powyżej 50 % ogólnej emisji tych metali), natomiast spalanie benzyny jest głównym źródłem emisji Pb. Zaobserwowano ciągłą redukcje emisji tych metali w Europie w ciagu ostatnich 40 lat. Powiększający się stan wiedzy nt. źródeł, emisji oraz transportu i zachowania...
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Remote Monitoring of Environmental Pollutants
PublicationAtmospheric air quality is one of the key factors influencing human health. Air quality evaluation is not an easy task as the atmosphere is a complex system subjected to continuous changes in time. Observed progress in the development of measurement devices and technologies is fundamental for acquisition of more reliable information about condition and quality of atmospheric air. Unfortunately, this process leads to an increase...
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High Temperature Corrosion Evaluation of Porous Hastelloy X Alloy in Air and Humidified Hydrogen Atmospheres
PublicationIn this work a commercially available porous Hastelloy X alloy is characterized in terms of high temperature corrosion resistance. The alloy was oxidized in the temperature range from 500C to 900C in air and humidified hydrogen for 100 hours. Corrosion rates and porosity changes were measured. Microstructural characterization was performed using X-ray diffractometry and scanning electron microscopy. Results show that porous alloys...
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Circulating MAdCAM-1 and ITGB7 in Patients with Plaque Psoriasis and Eruptive Lichen Planus—Preliminary Data
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The origin and mobilization of deep brines to the aquifer system by considering the circulation systems existing on the polish western coast of the Baltic sea
PublicationW pracy przedstawiono stan wód podziemnych w przybrzeżnych warstwach wodonośnych polskiego wybrzeża Bałtyku. Obliczono czas przebywania wód odpływających do Bałtyku. Wiek wód i czas przebywania oszacowano również za pomocą izotopów środowiskowych.
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Areas of Updraft Air Motion in an Idealised Weather Research and Forecasting Model Simulation of Atmospheric Boundary Layer Response to Different Floe Size Distributions
PublicationPresented dataset is part of a numerical modelling study focusing on the analysis of the influence of sea ice floe size distribution (FSD) on the horizontal and vertical structure of convection in the atmosphere. The total area and spatial arrangement of the up-drafts indicates that the FSD affects the total moisture content and the values of area averaged turbulent fluxes in the model domain. In fact, while convective updrafts...
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On the coupling of hydride generation with atmospheric pressure glow discharge in contact with the flowing liquid cathode for the determination of arsenic, antimony and selenium with optical emission spectrometry
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Effect of the addition of non-ionic surfactants on the emission characteristic of direct current atmospheric pressure glow discharge generated in contact with a flowing liquid cathode
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Electrical signatures of Nimbostratus and Stratus clouds in ground-level vertical atmospheric electric field and current density at mid-latitude station Swider, Poland
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Application of Direct Current Atmospheric Pressure Glow Microdischarge Generated in Contact with a Flowing Liquid Solution for Synthesis of Au-Ag Core-Shell Nanoparticles
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