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Search results for: TDDFT CALCULATIONS
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FPGA realization of an improved alpha max plus beta min algorithm
PublicationThe generalized improved version of the alpha max plus beta min square-rooting algorithm and its realization in the Field Programmable Gate Array (FPGA) are presented. The algorithm computes the square root to calculate the approximate magnitude of a complex sample. It is especially useful for pipelined calculations in the DSP. In case of four approximation regions it is possible to reduce the peak error form 3.95% to 0.33%. This...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublicationThe 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
PublicationPinch 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
PublicationComprehensive 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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Computer Supported Analysis of the Human Body Surface Area
PublicationRecent 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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Organic Supercritical Thermodynamic Cycles with Isothermal Turbine
PublicationOrganic 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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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublicationTwo 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
PublicationA 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
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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Emerging oxidized and defective phases in low-dimensional CrCl3
PublicationTwo-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
PublicationTo 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
PublicationResearch 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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Meso‐scale analyses of size effect in brittle materials using DEM
PublicationThe 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
PublicationPrzegląd 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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Hyperbolic position location estimation in the multipath propagation environment
PublicationThe 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
PublicationA 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
Publicationthe 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
PublicationW 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
PublicationAbstract: 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
PublicationThis 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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One Europe, one product, two prices - the price disparity in the EU
PublicationThe 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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Analysis of magnetic field of Hemholtz's coils and ferromagnetic objects
PublicationThe 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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Sensitivity analysis of a composite footbridge
PublicationThis 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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In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing
PublicationThe 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
PublicationThe 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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Dissociation energies of protonated water clusters
PublicationRelative 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
PublicationCalculations 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
PublicationThe 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
PublicationThis 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
PublicationWe 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
PublicationQuantum 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
PublicationIn 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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Superconducting properties and electronic structure of NaBi
PublicationResistivity, 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
PublicationX-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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Determining the leakage current resistive component by the orthogonal vector method
PublicationThe 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....
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A New Three-Dimensional Space Vector Modulation for Multilevel Four-Leg Converters Based on the Shape Functions of Tetrahedral Element
PublicationThe paper proposes a new three-dimensional space vector pulse-width modulation (3D-SVPWM) algorithm for multilevel four-leg converters. The proposed PWM duty cycle calculation is based on the shape functions of the threedimensional tetrahedral finite elements. The algorithm ensures synthesis of accurate and undistorted output voltages even under significant imbalance or ripple in the DC-link voltages. At the same time, the algorithm...
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Interactions of positrons with atoms and molecules
PublicationThe 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
PublicationTested 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
PublicationTested 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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Application of mesh deformation for modeling of conformal RF components with 3D FEM
PublicationIn this paper, a method of analysis of conformal RF components has been proposed. In this approach, modeling of a curved structure is based on mesh deformation of planar objects rather than the construction of conformal geometry at CSG level. Since the model is represented as a 3D mesh, the deformation only requires the calculation of nodes position in the bent structure. The results of the proposed algorithm have been validated...
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Simulation model for evaluation of packet sequence changed order of stream in DiffServ network
PublicationCurrent packet networks use a large variety of mechanisms which should support QoS (Quality of Service). One of those mechanisms is routing (calculating connection paths for incoming service requests). The most effective mechanism in QoS context is dynamic routing, which is based on the current network state described by the offered traffic matrix and link states. After switching between calculated available paths, connection...
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A Method for Optimising the Blade Profile in Kaplan Turbine
PublicationThis paper introduces a method of blade profile optimisation for Kaplan-type turbines, based on modelling the interaction between rotor and stator blades. Rotor and stator blade geometry is described mathematically by means of a midline curve and thickness distribution. Genetic algorithms are then used to find a global optimum that minimises the loss coefficient. This allows for variety of possible blade shapes and configurations....
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An Analysis of Probe-Fed Rectangular Patch Antennas With Multilayer and Multipatch Configurations on Cylindrical Surfaces
PublicationA multi-patch configuration of probe-fed rectangular microstrip antennas mounted on a cylindrical body, with electrically small radius, with an arbitrary number of substrate and superstrate layers is investigated in this paper. A full-wave analysis and a moment-method calculation are employed. A unified procedure for creating proper matrices for the investigated geometry of the structure is outlined here. Numerical results for...
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Comparison of selected parametric methods for prediction of inland waterways ship hull resistance in towing tank test
PublicationIn the paper selected approximate methods for calculation of inland waterways ship resistance and their verification by towing tests, compared on the example of a small urban ferry, are presented. The test results are made for both the bare hull and the hull with appendages (skeg, azimuthal propeller). Significant differences between results of the theoretical methods and experimental ones, especially in the case of the model with...
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Study of the influence of thermal factors on the welding process of polyethylene gas pipelines,
PublicationA one-dimensional calculation scheme is proposed with the help of which it is possible to determine and set the technological parameters with the accuracy to be realized in production conditions: the temperature of the heating element and the heating time, which allows maximum mechanization of the technological operations of polyethylene gas pipelines welding. The numerical value of the coefficient of temperature for polyethylene...
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A spice equivalent circuit for modeling the performance of dual frequency echo-sounder
PublicationThe paper presents novel network equivalent circuit of piezoceramic circular disc transducers that takes into account thickness and radial mode of vibrations. The starting point of the analysis is 4-port description of circular disc element representing the solution of wave equation set in radial and thickness directions. The approximate solution for harmonic case is represented in the form of 4x4 matrix, which is synthesised and...
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Process zone in the Single Cantilever Beam under transverse loading. - Part I: Theoretical analysis
PublicationSingle Cantilever Beam (SCB) specimen loaded with a transverse force parallel to the crack front is proposed for the analysis of crack propagation phenomena under mixed mode conditions. The stress redistribution in the adhesive layer in the vicinity of the crack front so as the beam deformation are estimated using a Timoshenko beam on elastic foundation model. This model emphasizes the Mode II contribution due to flexural beam...
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Awaria ściany szczelinowej stanowiącej obudowę wykopu głębokiego
PublicationW artykule przedstawiono awarię ściany szczelinowej stanowiącej obudowę wykopu głębokiego. Omówiono warunki geologiczne, hydrogeologiczne i geotechniczne podłoża. Przeprowadzono analizę rozwiązań konstrukcyjnych w kolejnych oszczędnościowych modyfikacjach projektu oraz zrealizowanej wersji. Wykonano obliczenia porównawcze. Wskazano przyczyny wystąpienia awarii. In the paper a failure of diaphragm wall protecting deep excavation...
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublicationFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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Increase of power and efficiency of the 900 MW supercritical power plant through incorporation of the ORC
PublicationThe objective of the paper is to analyse thermodynamical and operational parameters of the supercritical power plant with reference conditions as well as following the introduction of the hybrid system incorporating ORC. In ORC the upper heat source is a stream of hot water from the system of heat recovery having temperature of 90 °C, which is additionally aided by heat from the bleeds of the steam turbine. Thermodynamical analysis...