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Search results for: TDDFT CALCULATIONS
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Determination of equivalent axle load factors with the use of strain energy of distortion
PublicationThe paper proposes a new method for calculation of equivalent axle load factors based on the analysis of strain energy of distortion induced in road pavements by traffic loads. The main advantage of the method is the more accurate calculation of the effects of multiple axles and super single versus dual tyres. The methodconsiders the location of critical points, at which strain energy of distortion reaches extreme values. When...
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Comparison of predictive methods for flow boiling heat transfer in conventional channels and minichannels - the effect of reduced pressure
PublicationIn the paper are presented the results of follow on studies from [1]–[3] using authors own model to predict heat transfer coefficient during flow boiling. The model has been tested against a large selection of experimental data collected from various researchers to investigate the sensitivity of the in-house developed model. The collected experimental data came from various studies from literature and were conducted for the full...
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Thermal failure of a second rotor stage in heavy duty gas turbine
PublicationThe impulse mode of operation and the supply of various types of fuels causes frequent failures even in the heavy duty gas turbines. The paper presents the ravages of second rotor stage failure in a gas turbine. The excessive thermal elongation rise caused by fuel change was indicated as the main cause. We applied nonlinear numerical analysis, preceded by thermodynamic calculations of the turbine and visual inspection of the effects...
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Magnetic switching of Kerker scattering in spherical microresonators
PublicationMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Experimental Verification of the CFD Model of the Squeeze Film Lifting Effect
PublicationAbstract: The presented study shows the results of the research into the squeeze film levitation phenomena. The system introduced in the investigation is composed of a vibrating surface, air squeeze film, and the surface of the body freely suspended over the film. The use of the CFD (Computational Fluid Dynamics) model used in the system allows us to determine the steady state, periodic behavior of the air film (described by Navier–Stokes,...
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Tesla Friction-Type Micro Turbine For Small-Scale Cogeneration
PublicationTesla turbine is rarely used in professional power installations due to its specific work characteristics and relatively low internal efficiency. However, it has some potential to be applied in micro-power plants operating in distributed co-generation systems, also working in an organic Rankine cycle. This paper presents results from numerical calculations of flow in three models of Tesla disk turbines assuming nitrogen as a working...
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Diagnostics of bolted lap joint using guided wave propagation
PublicationThe paper presents numerical and experimental analyses of elastic waves propagation in a bolted lap joint. In experimental investigations condition assessment of the joint was performed with the use of symmetric waves excited by a piezoactuator. Numerical calculations were conducted in commercial finite element method software Abaqus. The influence of number of bolts and the value of the initial stress on recorded signals was examined....
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Numerical simulation of screw displacement pile interaction with non-cohesive soil
PublicationA trial numerical simulation of screw displacement pile interaction with non-cohesive subsoil during the transfer of compression load. The simulation was carried out in an axisymmetric system. The technological phases of pile installation in the ground were numerically modelled using equivalent processes which provided similar effects to real technical actions. The results of the numerical calculations were verified by comparing...
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Historical crane on the redesigned original trestle bridge as a memorial of Gdansk Shipyard
PublicationThe paper includes selected aspects of the study, whose goal is to hold the historical crane 642-24 in its current location after the modification of trestle bridge static scheme. The scope of the paper includes the assessment of current technical condition of the object, a presentation of FEM analyses, a description of the assumed load cases, results of the static calculations, checking the effort of construction elements, global...
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An Analysis of Cylindrical Posts of Arbitrary Convex Cross Sections Located in Waveguide Junctions with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from cylindrical posts of arbitrary cross section located in waveguide junction is presented. The method of analysis is based on the direct field matching technique. Multimode scattering matrices of every section of waveguide junction are calculated and cascading procedure is utilized to investigate the whole structure. The results are verified by comparing them with those obtained from...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 10 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 3 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Analysis of degaussing process of ferromagnetic objects
PublicationResults of the analytical and numerical analysis of the degaussing process phenomena of ferromagnetic objects were presented in this paper. The screening effectiveness of the electromagnetic field of magnetic screens in most cases depends on thickness, conductivity, magnetic permeability of the screen and angular frequency of degaussing currents. The magnetic field inside thin-layer ferromagnetic object was presented in this paper....
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Receiver-side fingerprinting method based on quaternion sandwich product
PublicationIn this paper a new receiver-side fingerprinting method for color images is proposed. The proposed method belongs to the group of Joint Fingerprinting and Decryption (JFD) methods. Each component of the color image is represented as a point in 3D space, which is formed by 3 color channels. Encryption and fingerprinting can be interpreted as rotation, scaling and translation of these points. Calculations are performed using quaternion...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Hertzian Crack Propagation in Ceramic Rolling Elements
PublicationThe properties of ceramics are of most interest to rolling element manufacturers. The influence of ring crack size on rolling contact fatigue failure has been studied using numerical fracture analysis. Such crack are very often found on ceramic bearing balls and decrease fatigue life rapidly. The numerical calculations are based on a three dimensional model for the ring crack propagation. The stress intensity factors along crack...
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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...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublicationThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublicationWe present the results of numerical calculations of magnetizability of the relativistic hydrogenlike atoms. Exploiting the analytical formula for $\chi$ we have found the values of the magnetizability for the ground state and for the first and the second set of excited states of the atom. The results for ions with the atomic number $0
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Experimental and numerical analysis of wave propagation in ground anchors
PublicationThe article focuses on wave propagation phenomenon in ground anchors. The main aim of the investigation is the non-destructive diagnostics and the assessment of the state of ground anchors, using the guided wave propagation method. Laboratory models of anchors with different lengths of the anchor body were tested and voltage signals of propagating waves were registered at several locations. For all tested specimens corresponding...
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Internationalization patterns of Polish family high-tech firms
PublicationThe objective of the article is to explore internationalisation patterns of family high-tech firms, especially their internationalisation motives, intensity, speed, and entry modes. The empirical part adopts a quantitative approach. The results of the survey are presented on the sample of 263 high-tech production firms from Poland, including 101 family firms. The survey was conducted in all 16 Polish regions. The calculations from...
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Entrepreneurial Business and Economic Review
PublicationThe objective of the article is to explore internationalisation patterns of family high-tech firms, especially their internationalisation motives, intensity, speed, and entry modes. The empirical part adopts a quantitative approach. The results of the survey are presented on the sample of 263 high-tech production firms from Poland, including 101 family firms. The survey was conducted in all 16 Polish regions. The calculations from...
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Numerical Modelling of Shear Localization in Granular Bodies using MPM and Non-local Hypoplasticity
PublicationThe paper deals with modelling of shear localization in granular bodies by means of an enhanced hypoplastic constitutive model and material point method (MPM). The calculations were carried out for plane strain compression of non-cohesive sand. In order to properly capture the width and inclination of shear zones, the constitutive model was enriched by a characteristic length of micro-structure by means of a non-local theory....
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A device for measuring heat flux on a rocket skin surface
PublicationA novel method for measuring heat flux on a surface is presented. It is an extensive upgrade of currently known heat flux sensors used mostly in civil engineering. As the thermal environment of launchers, especially sounding rocket can have an enormous negative effect on payload, careful considerations have to be taken in the process of preparing insulation. Usually, thermal data provided by the launch vehicle manufacturer is limited...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Impacts in case of triple unilaterally constrained system
PublicationThe this paper focus on the behaviour of a “rigid” body biting into another “rigid” body, with some nonzero relative velocity. In the presently considered case, the introduced collision appears between a selected element of a multibody structure and its reference body being interpreted as the motionless ground. Instead of the classic case, described in a number of dissertations, where a single impacting contact is considered, three...
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublicationThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...
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The concept of improving warehouse management in the X production company
PublicationThe article aims at the presentation of a concept referring to the improvement of warehouse management in the X production plant. The authors suggest two solutions: using storage racks at the picking process site and warehouse automation. Ultimately, the authors of the article present their basic calculation of the costs, indicating the increase in efficiency after the implementation of the discussed...
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Analysis of Historic Brick Walls' Strengthening Methods
PublicationAnalysis of the behavior of historical brick walls is difficult and complicated. However, computer calculations are being increasingly used in the evaluation of cultural heritage buildings and some of their elements. The aim of this paper is to analyze the historic brick walls reinforcement. Different methods of strengthening are compared and discussed. Numerical analysis, based on finite element method, was conducted on the assumption...
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Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
PublicationUsing 1H-imidazole-4-carboxylic acid (4imCOOH) and 1H-pyrazole-3-carboxylic acid (3pyrCOOH) coordination polymers [Pb(4imCOO)2(H2O)]n (1) and [Pb2(3pyrCOO)4]n (2) were constructed. Obtained polymers were characterized via FT-IR, X-ray, PL and TG methods. The coordination polyhedron around Pb(II) in 1 is described as distorted pentagonal pyramid with hemidirected coordination sphere (based on DFT calculations). Compound 2 consists...
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Load-settlement characteristics of piles working in a group
PublicationLoad-settlement characteristic (Q-s) of an axially loaded pile can be empirically determined from a static pile load test or on the basis of calculations using, e.g. transfer functions or numerical methods (FEM). The transfer functions method usually rely on empirical data, i.e. the function parameters are determined on the basis of numerous pile test results. Thus this method takes into account pile installation technology and...
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Design Analysis of Micro Gas Turbines in Closed Cycles
PublicationThe problems faced by designers of micro-turbines are connected with a very small volume flow rate of working media which leads to small blades’ height and high rotor speed. In the case of gas turbines this limitation can be overcome by the application of a closed cycle with very low pressure at the compressor inlet (lower than atmospheric pressure). In this way we may apply a micro gas turbine unit of accepted efficiency to work...
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DETERMINATION OF THE AERODYNAMIC DRAG OF PNEUMATIC LIFE RAFTS AS A FACTOR FOR INCREASING THE RELIABILITY OF RESCUE OPERATIONS
PublicationEnsuring the safety of ship crews at sea is of the utmost importance. Life rafts are one of the basic components of any seagoing vessel and ensuring their stability is an important component of maritime research. This study concerns the determination of the aerodynamic drag coefficients of pneumatic life rafts in a full range of wind speed and directions. The drag coefficients are based on full-scale experimental studies and numerical...
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublicationRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublicationThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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On Algorithm Details in Multibeam Seafloor Classification
PublicationRemote sensing of the seafloor constitutes an important topic in exploration, management, protection and other investigations of the marine environment. In the paper, a combined approach to seafloor characterisation is presented. It relies on calculation of several descriptors related to seabed type using three different types of multibeam sonar data obtained during seafloor sensing, viz.: 1) the grey-level sonar images (echograms)...
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Tropospheric delays derived from GNSS observations during the derecho event in Poland of 11th August 2017
Open Research DataPropagation of global navigation satellite systems (GNSS) radio signals is disturbed by the current state of the Earth's atmosphere. For this reason, advances processing of GNSS signals can be used for investigation of the atmospheric condition. In case of troposphere, the GNSS signals allow for obtain information of tropospheric delay, which is mainly...
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Arch bridges under test loadings
PublicationThis paper illustrates experience in arch bridges test loadings of the research team of Department of Structural Mechanics and Bridge Structures from the Gdansk University of Technology. The presented calculations results constist the analysis of spatial construction schemes made using the finite elements method (FEM) and its comparison to the field studies. Arch bridges with the longest spans, visualisation of the computational...
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Effect of GIS parameters on modelling runoff from river basin. The case study of catchment in the Puck District
PublicationThe study was preceded to check the impact of the adopted digital elevation model resolution on the determination of catchment parameters and the further influence of the received information on calculations related to the hydrograph at the closing point of the basin after a synthetic 100-year precipitation episode. The study area are river basins located in the Puck commune convoying water directly to the Puck Bay. These studies...
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Spatial Modelling in Environmental Analysis and Civil Engineering
PublicationAs can be seen, Spatial Modelling in Environmental Analysis and Civil Engineering applies to a multitude of applications. In an attempt to bring the topic closer to potential readers, the special issue referred to security methods, optimization of calculations, conducting measurements and empirical tests. Each article has made an original contribution to the development of practical science that can be replicated by researchers...
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Validation of a sampling procedure
PublicationEach step of the analytical procedure influences the final results in a significant way. In the majority of cases the analytical procedure encompasses sampling because the analysis of the entire object (material) is usually not possible. Thus it is necessary to include the uncertainty related to sampling procedure in the uncertainty budget calculations. This paper describes two basic ways of estimating the sampling uncertainty,...
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Drewniane więźby dachowe żuławskich domów podcieniowych typu III – badania, stan zachowania, analiza
PublicationZabytkowe domy podcieniowe ujścia Delty Wisły były obiektem zainteresowań wielu badaczy, jednak ich prace koncentrowały się głównie na aspektach historyczno-architektonicznych. Nie ma publikacji skupiających się na szczegółach i dokładnych analizach ustrojów budowlanych dla tej grupy historycznych obiektów. Artykuł jest rezultatem badań terenowych, kwerendy archiwalnej i obliczeń wykonanych przez autora....
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POWER EFFICIENCY OF POWER PLANTS ON TRAILING SUCTION HOPPER DREDGERS
PublicationThis paper presents the notion of operational power efficiency and compares it with the classical definition of power efficiency. There are presented also calculation results of power efficiency for a selected suction hopper dredger and also influence of power system type of suction hopper dredger on magnitude of power efficiency of its power plant has been highlighted.
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Monthly mean sea surface temperature (SST) of the Baltic Sea
Open Research DataMonthly mean sea surface temperature (SST) from 2001 to 2022 calculated from data from the SatBaltic System (https://satbaltyk.iopan.gda.pl/). The spatial resolution of the maps is 1 km. The calculation of monthly mean values at each pixel was based on four SST maps on each day of the month. The primary source of SST information was satellite data collected...
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Verification of baffle factor for straight pipe flow
PublicationDuring the water disinfection devices designing, it is often assumed that the baffle factor for a straight pipe reactors is equal to one. It would be possible only for the plug flow, which is a simplified model of the flow and does not appear in real situations. The paper contains an equation which enables calculation of the real value of the baffle factor for the pipe flow.
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Pressure pulsations in turbine blade seal clearance
PublicationThe paper presents the results of numerical and experimental investigations into pressure forces generated in a turbine labyrinth seal. The experiments were performed on a single-stage air model turbine of the impulse type, while the numerical results were obtained by means of CFD Fluent Code. The performed experimental research and numerical calculations prove that in a shroud clearance the pressure pulsates and the effects of...
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Locating and Identifying Ferromagnetic Objects
PublicationThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...