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Wyniki wyszukiwania dla: TDDFT CALCULATIONS
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Data Partitioning and Task Management in the Clustered Server Layer of the Volunteer-based Computation System
PublikacjaWhile the typical volunteer-based distributed computing system focus on the computing performance, the Comcute system was designed especially to keep alive in the emergency situations. This means that designers had to take into account not only performance, but the safety of calculations as well. Quadruple-layered architecture was proposed to separate the untrusted components from the core of the system. The main layer (W) consists...
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Experiments and numerical modeling of meat and bone meal pyrolysis in a rotary kiln
PublikacjaThe paper presents aspects of modelling the pyrolysis of meat and bone meal (MBM) in a rotary kiln. The pyrolysis of MBM produces a solid fraction which can be used as a fuel, a liquid fraction with potential chemical applications and a low heating value gas. The meat and bone meal pyrolysis was carried out at the temperature of 900 oC. Main features of experiments and numerical model of the pyrolysis were described. The model...
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Subsoil degradation effect in reliability analysis of the jack-up platform structure
PublikacjaStructural reliability analysis is considered, by FORM and SORM applied to a certain idealized soil-platform structure interaction problem due to cyclic water wave and wind loads. Wave and wind loads are random variables, whereas dead load is deterministic. Load parameters are typical for storm conditions in the Baltic Sea. The soil-structure interaction is idealized as a set of linear translational and rotational springs. Due...
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Detection of damages in a rivetted plate
PublikacjaThe paper presents the results of damage detection in a riveted aluminium plate. The detection method has been based on Lamb wave propagation. The plate has been analysed numerically and experimentally. Numerical calculations have been carried out by the use of the time-domain spectral finite element method, while for the experimental analysis laser scanning Doppler vibrometry (LSDV) has been utilised. The panel has been excited...
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ANALYSIS OF THE IMPACT OF MASS FLOW EXTRACTION ON THE CHANGE OF PARAMETERS IN A LABYRINTH SEAL USING THE STODOLA METHOD
PublikacjaLabyrinth seals are an important element of a steam turbine set design. The use of diagnostic extraction makes it possible to control the operation of a seal by providing information on the thermodynamic parameters along the length of the seal. Diagnostic extraction has a considerable impact on the change of the parameters, the amount of the extracted mass. This article describes the dependence of pressure in the clearance downstream...
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Influence of an applied bearing system on behaviour of multi-span footbridge
PublikacjaThe cycle overpass in Gdynia is a box structure over 300 metres long, 10-span. It was opened for bicycle traffic in the second half of 2013. At the end of its construction, there was failure due to excessive horizontal displacement of the system. A number of bearings exceeded the range of permissible transverse shifts thus it was necessary to temporarily protect the spans from slipping. The FEM analysis of the original solution...
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The influence of anchoring group position in ruthenium dye molecule on performance of dye-sensitized solar cells
PublikacjaThe effect of anchoring group position and, in consequence, the orientation of the ruthenium dye molecule on titania surface on the performance of dye-sensitized solar cells has been studied intensively. Three model ruthenium sensitizing dyes bearing carboxylic anchoring group in ortho, meta or para position were synthesized and well characterized by spectroscopic, electrochemical, photophysical and photochemical measurements....
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Vibrational excitation of acetylene by positron impact
PublikacjaVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Polarisation effects in low-energy positron–molecule scattering
PublikacjaThe UK molecular R-matrix method has been adapted to treat positron collisions from polyatomic targets. A simple empirical enhancement factor which corrects for the underestimation of electron–positron polarisation and correlation effects in the calculations performed with the static-plus-polarization model at low scattering energies is presented. Application of this model to positron scattering from carbon dioxide at energies...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublikacjaThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Adapting the pinch point analysis to improve the ORC design process
PublikacjaPinch point analysis can be adapted so as to assist in the early stages of designing the ORC systems. Typically used in determining the working parameters of heat exchangers, it can be employed to improve the heat fitting between the source of heat and the working fluids of the ORC system. To attain the parametric match, an algorithm was built enabling quick estimation of the possible heat reception by the specific working fluid....
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Stability of cylindrical steel silos composed of corrugated sheets and columns based on FE analyses versus Eurocode 3 approach
PublikacjaComprehensive static and dynamic 3D stability finite element analyses of a cylindrical steel silo composed of corrugated sheets and open thin-walled vertical stiffener profiles were carried out by taking the geometric and material non-linearity into account. The silowas subjected to axisymmetric and non-axisymmetric loads imposed by a bulk solid following Eurocode 1. Theoretical and measured initial geometric imperfections were...
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The voltage across and current through the RC model object tested using pulse excitation in impedance spectroscopy measurement method
Dane BadawczeThe raw data (voltage across and current through RC model object ) obtained using pulse excitation EIS impedance spectroscopy measurement method. The data was acquired using 12-bit ADC (LTC1420) with sampling frequency changed in time segments. The 1V voltage pulse excitation duration was set to 0.1s and the total acqusition time was set to 1000s. For...
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The database of interpolated RR-intervals of original length 512 of 41 patients at rest hospitalized due to the episode of acute ischemic stroke
Dane BadawczeThis dataset contains the data that was a basis for the results discussed in the paper “Persistent homology as a new method of the assessment of heart rate variability” by Grzegorz Graff, Beata Graff, Paweł Pilarczyk, Grzegorz Jabłoński, Dariusz Gąsecki, Krzysztof Narkiewicz, Plos One (2021), DOI: 10.1371/journal.pone.0253851.
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The database of interpolated RR-intervals of length 512 of 46 healthy subjects at rest
Dane BadawczeThis dataset contains the data that was a basis for the results discussed in the paper “Persistent homology as a new method of the assessment of heart rate variability” by Grzegorz Graff, Beata Graff, Paweł Pilarczyk, Grzegorz Jabłoński, Dariusz Gąsecki, Krzysztof Narkiewicz, Plos One (2021), DOI: 10.1371/journal.pone.0253851.
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Computer Supported Analysis of the Human Body Surface Area
PublikacjaRecent scientific studies show the growing importance of the coefficients: BSA and TBSA, as an alternative to the widely used BMI. The relevant indicators are widely used in medicine, including such areas as: the treatment of burns, chemotherapy, dermatology and toxicology; as benchmarks when calculating doses of drugs and fluids. The particular problems concerning this subject are: the change of the reference parameter value which...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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COMPARISON OF PREDICTIVE METHODS FOR FLOW BOILING HEAT TRANSFER IN CONVENTIONAL CHANNELS AND MINICHANNELS – THE EFFECT OF REDUCED PRESSURE
PublikacjaIn 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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Emerging oxidized and defective phases in low-dimensional CrCl3
PublikacjaTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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Exploring thiophene-2-acetate and thiophene-3-acetate binding modes towards the molecular and supramolecular structures and photoluminescence properties of Pb(ii) polymers
PublikacjaTo evaluate the impact of the flexible positional isomeric ligands thiophene-2-acetate (2tpacCOO) andthiophene-3-acetate (3tpacCOO) on the construction and self-assembly process of Pb(II) polymers, twonovel compounds, [Pb(2tpacCOO)2(H2O)]n(1) and [Pb(3tpacCOO)2]n(2), were preparedviaanonhydro-thermal method with respect to green chemistry rules. The obtained polymers were fully characterized byelemental analysis, TG/DTG and PXRD,...
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On design and analysis of flow characteristics of the last stage of gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow have been conducted for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics (CFD) and computational flow mechanics (CFM). Currently a combination of mentioned methods is used for design of turbine blades. These methods enabled us to improve flow efficiency...
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Organic Supercritical Thermodynamic Cycles with Isothermal Turbine
PublikacjaOrganic Rankine cycles (ORC) are quite popular, but the overall efficiencies of these plants are rather very low. Numerous studies have been conducted in many scientific centers and research centers to improve the efficiency of such cycles. The research concerns both the modification of the cycle and the increase in the parameters of the medium at the inlet to the turbine. However, the efficiency of even these modified cycles rarely...
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Meso‐scale analyses of size effect in brittle materials using DEM
PublikacjaThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
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Przyczółki mostowe z konstrukcją odciążającą z gruntu zbrojonego geosyntetykami
PublikacjaPrzegląd najważniejszych cech geotekstyliów i wyrobów pokrewnych, zastosowanych do budowy bloków odciążających ze szczególnym uwzględnieniem ich wytrzymałości długo i krótkookresowej oraz reologii. Określenie obciążeń działających na konstrukcję gruntową współpracującą z przyczółkiem; obciążenia normowe i rzeczywiste. Obliczenia konstrukcji z gruntu zbrojonego współpracującej z przyczółkiem
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Data obtained by numerical simulation for X-ray focusing using a finite difference method
Dane BadawczeThe 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.
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Hyperbolic position location estimation in the multipath propagation environment
PublikacjaThe efficiency analysis a hyperbolic position location estimation in the multipath propagation environment in the wideband code division multiple access (WCDMA) interface was presented. Four, the most popular methods: Chan's, Foy's, Fang's and Friedlander's were considered. These algorithms enable the calculation of the geographical position of a mobile station (MS) using the time differences of arrival (TDOA) between several base...
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Dangerous sound event recognition using Support Vector Machine classifiers
PublikacjaA method of recognizing events connected to danger based on their acoustic representation through Support Vector Machine classification is presented. The method proposed is particularly useful in an automatic surveillance system. The set of 28 parameters used in the classifier consists of dedicated parameters and MPEG-7 features. Methods for parameter calculation are presented, as well as a design of SVM model used for classification....
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Wzbudzone siły wewnętrzne : skutki upr0szczonego modelowania zakrzywionej estakady sprężonej
Publikacjathe paper presents problems, which were encountered during the construction of a southern road bypass of city gdansk. after prestressing and removing formwork, the contractor spotted, that some of outer bearings are detached. performed analysis showed that, this situation was caused by the usage of a simplified, straight beam model during design phase. the paper shows the influence of a curved in plane prestressed system on internal...
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Modele numeryczne uwzględniające tarczową pracę pokrycia dachowego z blach trapezowych
PublikacjaW artykule porównano wybrane sposoby uwzględniania w modelowaniu numerycznym tarczowej pracy pokrycia dachowego z blachy trapezowej, możliwe do zrealizowania w programie Autodesk Robot Structural Analysis Professional 2015, w celu oceny słuszności stosowania ich do obliczeń konstrukcji nośnej współpracującej z poszyciem z blachy trapezowej. Analizy przeprowadzono dla pojedynczej przepony. Za pomocą powłokowych elementów skończonych...
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Polyarmonic model of synchronous generator for analysis of autonomous power generation systems
PublikacjaAbstract: This paper presents the polyharmonic modelling of synchronous generator (SG) in machine variables. The simple geometry and windings physical layout has been used for inductance calculations of a salient-pole SG. The main advantage of this model is the ease of describing an autonomous power generation system (APGS) in terms of its topology and thus providing effective analysis at the static and dynamic states, both for...
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A multistage turbine for a micro power plant
PublikacjaThis paper presents results of a design analysis of a multi-stage turbine for the cogeneration micro-power plant working in accordance with Organic Rankine Cycle (ORC). The heat power of the plant is assumed equal to 20 kW and the corresponding available electric output is estimated to be of about 3 kW. Different variants of the radial and axial-flow turbines have been considered, while the detailed results of the calculations...
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Analysis of magnetic field of Hemholtz's coils and ferromagnetic objects
PublikacjaThe 3-axis fluxgate magnetometer requires conducting a precise calibration in the magnetic field whose value is determined and which is characterized by the high uniformity of the distribution of the field, especially along the axis of the sensors. The generation of the magnetostatic field characterized by the high uniformity, can be achieved by using the Helmholtz's coils. The requirements of the uniformity of distribution of...
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One Europe, one product, two prices - the price disparity in the EU
PublikacjaThe price dispersion in the European Union in the last fifteen years (1990-2005) is analysed. The analysis of price convergence is examined on aggregate and disaggregate levels. The macro approach is based on Comparative Price Level index calculated as the ratio between PPPs and exchange rate. The disaggregate analysis utilizesactual prices of 148 individual products sold in the 15 capital cities of the EU. The calculations comprise...
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Sensitivity analysis of a composite footbridge
PublikacjaThis work include an example of sensitivity analysis for the design of a composite footbridge. A sandwich structure is used, consisting two high-strength skins separated by a core material. The analysis was conducted for two numerical models. The first one is a simple, single-span beam of a composite cross-section (laminate and foam), with different Young’s modulus for each material. Calculations were made by means of a MATLAB-based...
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Superconducting properties and electronic structure of NaBi
PublikacjaResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublikacjaX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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Dissociation energies of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Numerical modeling of GPR field in damage detection of a reinforced concrete footbridge
PublikacjaThe paper presents a study on the use of the ground penetrating radar (GPR) method in diagnostics of a footbridge. It contains experimental investigations and numerical analyses of the electromagnetic field propagation using the finite difference time domain method (FDTD). The object of research was a reinforced concrete footbridge over a railway line. The calculations of the GPR field propagation were performed on a selected cross-section...
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COMPUTER ANALYSIS OF HYDRAULIC CONDITIONS IN A SANITARY CHAMBER
PublikacjaThis paper presents analysis of hydraulic conditions of sewage flow down the slipway (ramp) in the collecting sanitary chamber connecting 3 collectors on the inlet: ⌀600, ⌀800 and ⌀1400 and one on the outlet ⌀1600 mm, with a maximum difference of elevation 5 m. The mathematical model has been made and hydraulic calculations were carried out in steady flow conditions. Then wastewater surface elevation, energy grade line elevation,...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublikacjaWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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New Generation of Water lubricated Foil bearing - Numerical Models and Experimental Verification
PublikacjaIn the paper a new idea of foil water lubricated bearing and methodology of hydrodynamic characteristics calculations is presented. To assesses the theoretical characteristics of these bearings two different computer models were built. First is structural model coupled with fluid model. It takes into account: fluid flow in the deformed fluid gap, specific design of bearing support and friction in bearing support. The second is...
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In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing
PublikacjaThe disordered arrangement and thereof inferior conductivity of 2D MOF sheets seriously hinder their practical application. Herein, we propose in situ transformation strategy to architect vertically oriented bimetallic CuNi-MOF as a self-supporting electrode, leading to a decuple high specific capacitance of 1262 C g-1 in comparison with the pristine Ni-MOF powder of 114 C g-1 at 2 A g-1. DFT calculations reveal that introduction...
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Environmentally acceptable lubricants (EAL) compared with a reference mineral oil as marine stern tube bearing lubricant – Experimental and theoretical investigations
PublikacjaThe purpose of this research is to indicate the potential differences in bearing characteristics resulting from the application of different lubricant types with the same viscosity grade. The effect of different environmentally acceptable lubricants (EALs) on hydrodynamic journal bearing properties is studied experimentally and compared to the properties obtained after lubrication with a reference mineral oil. The results of the...
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Factory Acceptance Test – Strain Gauge Measurement, Report no: WOiO /II/123/2014
PublikacjaTested object was 40 meters long jib and its foundation, placed in Gdansk Shiprepair Yard, manufactured by KMK. The contruction was dedicated to the passenger cruise vessel "Quantum of the Seas" The Strain Gauge measurement in different location and load situation was done in order to validate calculation finite element models used during strength analysis for project. The expertise contains: methodology of the measurements, description...
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Factory Acceptance Test – Strain Gauge Measurement - Report no: WOiO /II/88/2014
PublikacjaTested object was 40 meters long jib and its foundation, placed in Gdansk Shiprepair Yard, manufactured by KMK. The contruction was dedicated to the passenger cruise vessel "North Star" The Strain Gauge measurement in different location and load situation was done in order to validate calculation finite element models used during strength analysis for project. The expertise contains: methodology of the measurements, description...
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Determining the leakage current resistive component by the orthogonal vector method
PublikacjaThe measurement of the metal – oxide surge arresters (MOSA) leakage current and the analysis of its components is a key diagnostic criterion according to technical standards. During on site MOSA condition assessment, the easy way is based on the measurement only leakage current, without the inconvenient live working measurements of supply voltage. Orthogonal vectors method of determination the resistive leakage current is presented....