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Wyniki wyszukiwania dla: ab initio calculations
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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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Localization and identyfication of ferromagnetic objects
PublikacjaA compact ferromagnetic object placed in the earthly magnetic field causes disturbance of this field. This disturbance is associated with magnetization of the object. Ferromagnetic objects have induced and can also have permanent magnetization. In methods of locating and identifying ferromagnetic objects usually is using the model of the dipol moment. Determination of the position and values of the extremes of the magnetic field...
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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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Analysis of Ceramic Elements with Ring-Crack Defects in Lubricated Rolling Contact
PublikacjaThe properties of ceramics, specifically low density, high hardness, high temperature capability and low coefficient of thermal expansion are of most interest to rolling element manufacturers. Surface ring cracks on lubricating rolling contact fatigue failure has been studied using numerical fracture analysis. Such cracks are very often found on ceramic bearing balls and decrease fatigue life rapidly. The numerical calculations...
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Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublikacjaConfigurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....
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FPGA realization of an improved alpha max plus beta min algorithm
PublikacjaThe 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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A COMPARISON OF THE WIND SPECTRUM ACCORDING TO DIFFERENT METHODS - AN ORIGINAL PROJECT OF A BUILDING ON A CLIFF IN GDYNIA
PublikacjaThe article presents numerical simulations of the dynamic wind loads on the structure of a building designed on a cliff in Gdynia. The results obtained from the two methods: Davenport’s and Karman’s are compared. The results allowed a comparison of the two methods, and they provided an answer to the question how a construction, designed in such an unusual condition of a cliff behaves under the influence of the gusting wind. The...
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Theoretical study of highly-excited states of KRb molecule
PublikacjaSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Experimental investigations on pressure drop during the condensation in flow of HFE7000 in vertical minichannel
PublikacjaIn the work presented in the paper authors focused attention on the issues of flow resistance and pressure drop during condensation in the flow. The case of the descending flow through a cylindrical single-channel of 2.3 mm inner diameter was carefully analyzed. In the course of investigations a new working fluid HFE 7000 has been scrutinised which has a strongly differing properties in comparison to the other fluids that are commonly...
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Low-energy positron scattering from gas-phase uracil
PublikacjaQuantum scattering calculations are presented for the interaction of low energy positrons with the uracil molecule, an important component of biological systems. The rotational elastic and inelastic cross sections and vibrational inelastic cross sections are reported and compared with existing experiments, indicating a general trend of the cross sections different from the experimental findings and in line with what should be expected...
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Scientific research in the Department of Machine Design and Automotive Engineering
PublikacjaShort descriptions of various research subjects taken up at the Department of Machine Design and Automotive Engineering are included in the paper. The subjects cover a wide range of bearing systems and tribology research and the research on tires and road surfaces. A third field of activity is biomedical engineering – with the attempts to improve methods of modelling biological materials in FEM calculations. The Department has...
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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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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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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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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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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublikacjaThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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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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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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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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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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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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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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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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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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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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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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Simplified Method of Modelling Behaviour of Ship in Waves with Partially Flooded Compartments
PublikacjaThis paper contains a description of a numerical model for calculating behaviour of ships in waves. There are many models available, but the one described here can be characterised with a set of parameters that have a decisive impact on the final values of roll motion amplitude and frequency. In this paper, it is shown how a fitting of a standard-shape hull characterised by certain readily available parameters affects...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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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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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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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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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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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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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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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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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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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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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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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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Analiza numeryczna i analityczna przekrycia w kształcie powłoki synklastycznej o podstawie kwadratowej
PublikacjaW pracy poruszono problem obliczania przekrycia żelbetowego w kształcie powłoki synklastycznej ściętej o podstawie kwadratowej. Przedstawiono obliczenia analityczne i numeryczne sił w powłoce. Powłoka jest poddana działaniu głównie sił ściskających, co jest korzystne dla tego typu konstrukcji. W strefie brzegowej i podporowej konieczne jest wymiarowanie na mimośrodowe ściskanie i rozciąganie z uwagi na znaczący wzrost momentów...