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Wyniki wyszukiwania dla: CFD/CSD CALCULATIONS
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Stability and phase transition investigation of olanzapine polymorphs
PublikacjaWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Joints Of Steel Sandwich Structures
PublikacjaSteel sandwich structures are perceived as alternatives to single-skin welded structures in the shipbuilding industry due its advantages like significant reduction of mass in relation to typical single skin structure. However, beside problems with their strength properties itself, applications in real structures requires of solving the problem of joining, both for connection sandwich to sandwich as well as sandwiches to single-shell...
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Influence of bush wear in water lubricated marine stern tube bearings with shaft misalignment
PublikacjaWater lubricated propeller shaft bearings are frequently employed on modern ships due to their advantages such as durability, simplicity and low price. Specific working conditions on ships cause shaft misalignment which often results in rapid wearing of bush and shaft. Shaft misalignment could be an effect of manufacturing or assembly faults but sometimes it appears due to hull or shaft deformation. The wearing process has influence...
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Consideration of dynamic loads in the determination of axle load spectra for pavement design
PublikacjaAxle load spectra constitute a crucial part of the data for pavement design and pavement distress analysis. Typically, axle load spectra represent static load from vehicles and do not include dynamic loads generated by vehicles in motion. While dynamic loads can significantly contribute to faster pavement distress, this fact is mostly omitted in pavement design methods. The paper presents a methodology for consideration of dynamic...
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The Concept of Accuracy Analysis of the Vertical Displacements Gained from the Hydrostatic Levelling Systems’ Measurements
PublikacjaAbstract: Nowadays, hydrostatic levelling is a widely used method for the vertical displacements’ determinations of objects such as bridges, viaducts, wharfs, tunnels, high buildings, historical buildings, special engineering objects (e.g., synchrotron), sports and entertainment halls. The measurements’ sensors implemented in the hydrostatic levelling systems (HLSs) consist of the reference sensor (RS) and sensors located on the...
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Wpływ właściwości czynników chłodniczych na straty egzergii w pompie ciepła (Influence of Refrigerants Properties for Exergy Losses in Heat Pump)
PublikacjaArtykuł poświęcony jest wpływowi występujących w pompie ciepła strat egzergii na jej efektywność energetyczną, a co za tym idzie koszty funkcjonowania instalacji. Autorzy prezentują tu metodologię obliczeniową, która może być zastosowana w procesach projektowania układów cieplno-przepływowych. Obliczenia zostały wykonane na podstawie typowego układu powietrznej pompy ciepła pracującej w klimacie środkowo-europejskim. Ponadto w...
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Syntetyczne wskaźniki oceny stanu toru
PublikacjaJakość geometryczna toru analizowana jest w różnych celach, a dane podlegają różnemu stopniowi agregacji. Pojedyncze nierówności toru analizowane są zazwyczaj z uwagi na bezpieczeństwo i służą do planowanie napraw w krótkich terminach. Natomiast agregacja pomierzonych parametrów pozwala na planowanie robót w terminach średniookresowych i budowę modeli predykcji. W artykule przedstawiono zagregowane wskaźniki jakości geometrycznej...
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Przyczółki mostowe wspomagane konstrukcjami z gruntu zbrojonego
PublikacjaW referacie przedstawiono syntezę prac związanych z oceną projektów przyczółków wykorzystujących odciążenie w postaci konstrukcji z gruntu zbrojonego geosyntetykami, realizowanych na drogach ekspresowych S3 i S7. W ramach przeprowadzonych audytów dokonano oceny zastosowanych rozwiązań szczegółowych i materiałów jak również obliczeń zamieszczonych w projektach. Zwrócono szczególną uwagę na przestrzenną prace bloków z gruntu zbrojonego...
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Sposoby przykładania obciążenia zmiennego na konstrukcję płytowo-słupową
PublikacjaW pracy przedstawiono analizę porównawczą wybranych metod zadawania obciążenia zmiennego na konstrukcje płytowo-słupową. Przeanalizowano pięć sposobów rozkładu obciążenia na płytę stropową. Wyniki momentów zginających i przemieszczeń w wybranych punktach dla analizowanych przypadków porównywano z wartościami ekstremalnymi obliczonymi na podstawie powierzchni wpływu (Wariant 1). Wykonane obliczenia pozwoliły na wskazanie zalecanej...
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Modeling the electrical characteristics of P3HT:PCBM bulk heterojunction solar cells: Influence of the interface recombination
PublikacjaThe interface recombination of charge carriers located in the material with lower permittivity (Szmytkowski 2009 Chem.Phys.Lett. 470 123) has been implemented for the first time to calculate the electrical characteristics of the donor-acceptor P3HT:PCBM bulk heterojunction solar cell. In order to estimate the photocurrent density in this system, a simple analytical formula has been derived. We have obtained a very good agreement...
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Local and global response of sandwich beams made of GFRP facings and PET foam core in three point bending test
PublikacjaIn the paper behaviour of laminated sandwich beams (FRP face sheet – PET foam core – FRP face sheet) subjected to three point bending is studied. The paper aim is to find practical descriptions enabling effective and accurate estimation of the elastic response, damage and failure of the beams, basing on experiments and static calculations. Therefore a number of tests are described, that were done on laminated coupons and foam specimens...
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Urchin-like TiO2 structures decorated with lanthanide-doped Bi2S3 quantum dots to boost hydrogen photogeneration performance
PublikacjaThe formation of heterojunctions between wide- and narrow-bandgap photocatalysts is commonly employed to boost the efficiency of photocatalytic hydrogen generation. Herein, the photoactivity of urchin-like rutile particles is increased by decorating with pristine as well as Er- or Yb-doped Bi2S3 quantum dots (QDs) at varied QD loadings (1–20 wt%) and doping degrees (1–15 mol%), and the best hydrogen evolution performance is achieved at...
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Investigations of Aerodynamics of Tesla Bladeless Microturbines
PublikacjaThe paper presents an analysis of a Tesla bladeless turbine for a co-generating micro-power plant of heat capacity 20 kW, whichoperates in an organic Rankine cycle with a low-boiling medium. Numerical calculations of flow in several Tesla turbine models areperformed for a range of design parameters. Results of investigations exhibit interesting features in the distribution of flowparameters within the turbine interdisk space. The...
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RuAl6—An Endohedral Aluminide Superconductor
PublikacjaSuperconductivity is reported in an endohedral aluminide compound, RuAl6, with Tc = 1.21 K. The normalized heat capacity jump at Tc, ΔC/γTc = 1.58, confirms bulk superconductivity. The Ginzburg–Landau parameter of κ = 9.5 shows that RuAl6 is a type-II superconductor. Electronic structure calculations for RuAl6 are explored in comparison to its structural analogue ReAl6 (Tc = 0.74 K). The stability of the phases is discussed in...
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Low energy inelastic electron scattering from carbon monoxide: I. excitation of the a3Π, a’3Σ+ and AΠ1 electronic states.
PublikacjaDifferential scattering cross sections for electron excitation of the three lowest excited electron states of carbon monoxide are obtained experimentally using low-energy electron energy-loss spectroscopy and theoretically using the R-matrix method. The incident electron energies range from near-threshold of 6.3 eV to 20 eV. Experimental scattering angles range from 20◦ to 120◦. The normalization of the experimental cross sections...
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Accuracy Analysis of Determination the Vertical Displacements in Unstable Reference System
PublikacjaMeasurements of horizontal and vertical displacements are carried out mostly based on reference points identified as fixed. In surveying practice there may be some situations in which there is not possible to perform the measurements with reference to stable points or the difficulties in identification of points’ stability may arise. Accuracy analysis based on the covariance matrices have a special role in this process. In presented...
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Protein thermal stabilization in aqueous solutions of osmolytes
PublikacjaProteins’ thermal stabilization is a significant problem in various biomedical, biotechnological, and technological applications. We investigated thermal stability of hen egg white lysozyme in aqueous solutions of the following stabilizing osmolytes: Glycine (GLY), N-methylglycine (NMG), N,N-dimethylglycine (DMG), N,N,N-trimethylglycine (TMG), and trimethyl-N-oxide (TMAO). Results of CD-UV spectroscopic investigation were compared...
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Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Numerical simulations of novel GFRP sandwich footbridge
PublikacjaIn the following paper some aspects of numerical analysis and designing stages of a footbridge made of composite materials are elucidated. Because of the used materials the design process in this case is not ordinary and requires the development of concepts, material selections, identification of material properties, numerical simulations, strength calculations, serviceability and durability analyses. This contribution presents...
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Alternative Approach to Convolution Term of Viscoelasticity in Equations of Unsteady Pipe Flow
PublikacjaIn the paper the selected aspects concerning description of viscoelastic behavior of pipe walls during unsteady flow are analyzed. The alternative convolution expression of the viscoelastic term is presented and compared with the corresponding term referring to unsteady friction. Both approaches indicate similarities in the forms of impulse response functions and the parameter properties. The flow memory was introduced into convolution...
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Do new EU members have any chance of earning as much as Westerns do?
PublikacjaThis article examines the wage dispersion in the European Union in the last ten years (1996-2006). The research is motivated by the fact that New Members States (NMS) expected that wage convergence would occurred after their accession to the EU. At the same time Old Member States (OMS) have been increasingly concerned with the possibility that the EU enlargement could influence their local labor markets and wages through new channels...
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1,3-alternate calix[4]arene-bonded silica stationary phases. Effect of calixarene skeleton substituents on the retention mechanism and column selectivity
PublikacjaFour novel 1,3-alternate calix[4]arene-bonded silica gel stationary phases possessing different aromatic and aliphatic substituents at the upper rim (CalixNph, CalixBph, CalixHex and CalixDdc) were prepared and structurally characterized. The comparison and selectivity of these phases was done by using alkylbenzenes, fatty acid p-bromophenacyl esters, aromatic positional isomers and polynuclear aromatic hydrocarbons as analytes....
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Load testing of a suspended footbridge in Radom (Poland)
PublikacjaThe footbridge in Radom is a suspended bridge of an interesting architectural form. The structure was de-signed for 4 kN/m2 of crowd loading. Dynamic calculations were not included in the design. The structure’s acceptance tests took place on the 14th of October 2016. The behaviour of the footbridge in static testing met the expectations. Unfortunately, as a result of dynamic tests, dangerous behaviour of the footbridge was revealed....
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The impacts of final demands changes on the total outputs of Japanese industrial sectors: A further study
PublikacjaThe purpose of the current study is to expand the previous studies which analyze the impacts of final demands changes on the total outputs of industrial sectors of a specific country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Japanese industries. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation tools in the IO analysis. The study focuses...
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The impacts of final demands changes on the total outputs of Japanese industrial sectors: A further study
PublikacjaThe purpose of the current study is to expand the previous studies which analyze the impacts of final demands changes on the total outputs of industrial sectors of a specific country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Japanese industries. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation tools in the IO analysis. The study focuses...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublikacjaThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublikacjaThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Stripe order and magnetic anisotropy in the S=1 antiferromagnet BaMoP2O8
PublikacjaMagnetic behavior of yavapaiite-type BaMoP2O8 with the spatially anisotropic triangular arrangement of the S=1Mo4+ ions is explored using thermodynamic measurements, neutron diffraction, and density-functional band-structure calculations. A broad maximum in the magnetic susceptibility around 46 K is followed by the stripe antiferromagnetic order with the propagation vector k=(12,12,12) formed below TN≃21 K. This stripe phase is...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublikacjaWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Numerical modeling of exciton impact in two crystalographic phases of the organo-lead halide perovskite (CH3NH3PbI3) solar cell
PublikacjaTo improve the power conversion efficiency of solar cells based on organo–lead halide perovskites, a detailed understanding of the device physics is fundamental. Here, a computational analysis of excitons impact is reported for these types of photocell. Numerical calculations based on the model, which take into account electronic charge carriers (electrons and holes), excitons and ions, have been carried out. The role of excitons...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Performance of isotropic constitutive laws in simulating failure mechanisms in scaled RC beams
PublikacjaResults of numerical calculations of reinforced concrete (RC) beams are presented. Based on experimental results on longitudinally reinforced specimens of different sizes and shapes are investigated. Four different continuum constitutive laws with isotropic softening are used: one defined within continuum damage mechanics, an elasto-plastic with the Rankine criterion in tension and the Drucker-Prager criterion in compression, a...
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Cargo ships heat demand - operational experiment
PublikacjaThe paper presents the results of an experiment conducted on two cargo ships – a 5300 TEU container with a steam heating system and a 7500 dwt general cargo ship with a thermal oil system. On both ships research has been carried out using specially designed measuring equipment. After gathering data about flow velocity and temperatures (steam/ cooling water/ thermal oil/ seawater/ outside air), calculations have been done, resulting...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublikacjaWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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LNG TANK IN ŚWINOUJŚCIE: NONLINEAR ANALYSIS OF THE TANK DOME ELEMENTS BEHAVIOUR
PublikacjaIn this paper, the dome of a tank in the Świnoujście LNG terminal is analysed. Some of the rafter ribs at the connection with hangers were not mounted during construction of the tank dome. Therefore, it has become necessary to estimate its response, which has been done with the aid of some computational models of the dome, that have been created in the finite element method environment. Different local models are studied, aiming...
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Implementation of high-precision computation capabilities into the open-source dynamic simulation framework YADE
PublikacjaThis paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation framework to be used in many new fields such as quantum mechanics. The implementation details and associated gains in the accuracy of the results are discussed. Besides the "standard" double (64 bits)...
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Symulacje numeryczne jako wsparcie badania właściwości barier ochronnych
PublikacjaArtykuł przedstawia możliwości wykorzystania symulacji numerycznych do badań efektywności urządzeń bezpieczeństwa ruchu drogowego w aspekcie sposobów ich konfgurowania. Obecnie w celu dopuszczenia do stosowania bariery ochronne muszą przejść specjalistyczne testy zderzeniowe. Ze względu na wysoki koszt tych badań coraz częściej producenci barier oraz inne podmioty odpowiadające za urządzenia bezpieczeństwa ruchu drogowego (brd)...
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Schemat powstawania rys na przykładzie osiowo rozciąganego pręta żelbetowego
PublikacjaW artykule przedstawiono w sposób schematyczny ideę powstawania kolejnych rys w konstrukcjach żelbetowych na przykładzie osiowo rozciąganego pręta. Opisano początkowy oraz końcowy stan zarysowania. Wyprowadzono wzór na szerokość rysy. Przedstawiono interpretację geometryczną rys dla fazy początkowego zarysowania oraz efekt tension stiffening na przykładzie elementu osiowo rozciąganego. Przedstawiono przykładowe obliczenia miary...
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Ocena kosztu cyklu życia szyn kolejowych w modernizacji układów geometrycznych
PublikacjaW pracy przedstawiono uwarunkowania historyczne, które doprowadziły do opracowania metod szacowania kosztu życia inwestycji. Opisano podstawowe założenia LCC według modelu przedstawionego w Normach oraz opracowanego w projekcie INNOTRACK. Zaproponowano połączenie powyższych metod i dostosowanie ich do oceny kosztu życia szyn kolejowych w Polce. Przedstawiono elementy wpływające na koszt utrzymania nawierzchni szynowej oraz metody...
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Technical and Economic Analysis of the Supercritical Combined Gas-Steam Cycle
PublikacjaCombined cycle power plants are characterized by high efficiency, now exceeding 60%. The record-breaking power plant listed in the Guinness Book of World Records is the Nishi-Nagoya power plant commissioned in March 2018, located in Japan, and reaching the gross efficiency of 63.08%. Research and development centers, energy companies, and scientific institutions are taking various actions to increase this efficiency. Both the gas...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublikacjaW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Experimental and numerical study of thermal and electrical potential of BIPV/T collector in the form of air-cooled photovoltaic roof tile
PublikacjaAmong renewable energy sources, Building-Integrated Photovoltaic/Thermal (BIPV/T) systems are gaining increasing interest. To improve their economic competitiveness, technologies that increase their efficiency are searched for. The paper is devoted to evaluating the impact of various air-cooling configurations on the thermal and electrical performance of a photovoltaic roof tile. A numerical model of the own experimental system...
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Development of a spray-ejector condenser for the use in a negative CO2 emission gas power plant
PublikacjaOne promising solution for developing low-emission power technologies is using gaseous fuel combustion in pure oxygen when the exhaust gas mixture is composed of H2O and CO2, and where CO2 is separated after steam condensation. The paper presents the results of computational analyses providing to the Spray-Ejector Condenser (SEC) development, which is one of the crucial components of the negative CO2 gas power plant (nCO2PP) cycle...
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Analiza porównawcza metod obliczeniowych stopnia turbinowego
PublikacjaRozwój technologii komputerowych i ciągły wzrost dostępności do odpowiednich zasobów mocy obliczeniowej spowodował popularyzację obliczeń numerycznych. Aktualnie korzysta się na szeroką skalę z numerycznej mechaniki płynów, czyli tak zwanych obliczeń CFD. Właściwie przygotowane modele obliczeniowe pozwalają uzyskać bardzo dokładne wyniki na podstawie przeprowadzonych symulacji trójwymiarowych. Odpowiednio skorelowana symulacja...
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Application tool for IP QoS network design
PublikacjaDespite the fact that differentiated-service-aware network implementation has been a widely discussed topic for quite some time, network design still proofs nontrivial. Well developed software could put an end to network designer's problems. This chapter describes work, which has been aimed at creating a comprehensive network design tool, offering a fair range of functionality and high reliability. The presented tool is able to...
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Selective detection of F- by chromogenic tetrazole receptor
PublikacjaA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublikacjaThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...