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Search results for: qm/mm calculations
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Analiza zagadnienia wysychania filmu cieczowego na ściance
PublicationZaprezentowany w pracy teoretyczny model dwurównaniowy kryzysu wrzenia przy wysokich stopniach suchości jest modyfikacją wcześniejszej wersji przedstawionej przez Sedlera i Mikielewicza (1981). Model ten jest używany do analizy procesu wysychania filmu cieczowego na ściance i modyfikowany poprzez użycie nowoczesnych zależności opisujących rozkład prędkości osiadania i porywania kropel. Autorzy pragną także zaprezentować pierwsze...
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Detection of thermal radiation using lanthanum-strontium-iron oxide (LSFO) bolometers
PublicationW artykule przedstawiono bolometr wykonany z tlenków lantanowo-strontowo-żelazowych zastosowany do detekcji promienowania podczerwonego. Parametry bolometru były badane za pomocą wzorcowego źródła poromieniowania o temperaturze 38°C (311 K) oddalonego od bolometru o 500 mm. W trakcie pomiarów uzyskano stosunek sygnał/szum wynoszący ok. 62 (tj. 35.9 dB). Na podstawie wyników pomiarów oszacowano dokładność pomiaru temperatury za...
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Inhibitive effect of sodium molybdate on corrosion of AZ31 magnesium alloy in chloride solutions
PublicationIn this work, corrosion inhibition of the AZ31 magnesium alloy was investigated in NaCl solutions containing different amounts of sodium molybdate inhibitor. Electrochemical, hydrogen evolution, microscopic, and spectroscopic experiments were utilized to examine the mechanism of corrosion inhibition by molybdates. The results showed that Na2MoO4 inhibitor provides reliable inhibition at high concentrations (150 mM). Surface examination...
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Predictions of cutting power while sawing of birch and beech with the use of modern fracture mechanics
PublicationPraca zawiera wyniki badań eksperymentalnych procesu przecinania drewna brzozy i buka piłami o rzazie 2 mm na pilarce ramowej PRW15M. Na podstawie teoretycznego modelu Atkinsa, wyznaczono z danych eksperymentalnych stałe materiałowe (wiązkość i naprężenia tnące w strefie ścinania) i opracowano model do prognozowania mocy skrawania podczas przecinania drewna piłami na pilarce ramowej dla innych wartości rzazu w funkcji posuwu na...
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane-Mindlin theory with application to damage detection
PublicationThis paper presents results of experimental and numerical analyses of in-plane waves propagatingin a 5 mm-thick steel plate in the frequency range of 120-300 kHz. For such a thickness/frequency ratio,extensional waves reveal dispersive character. To model in-plane wave propagation taking into account thethickness-stretch effect, a novel 2D spectral element, based on the Kane-Mindlin theory, was formulated. Anapplication of in-plane...
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Effects of Xanthan Gum Biopolymer on the Permeability, Odometer, Unconfined Compressive and Triaxial Shear Behavior of a Sand
PublicationBiopolymers, which are microbially induced polymers, can be used as an alternative material to improve engineering performance of soils. In this paper, a laboratory study of 0.075-1.0 mm size sand and biopolymer (i.e., xanthan gum) mixtures with various mix ratios (0%, 0.5%, 1.0%, and 1.5%) was performed. The materials, specimen preparation, and test methods are described, as are the results of a suite of permeability, odometer, unconfined...
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Optical rotation in the lithium triborate nonlinear crystal
PublicationA dual-wavelength polarimetric technique at 633 and 661 nm has been used for the characterization of a nonlinear lithium triborate (LiB3O5) nonenantiomorphous biaxial crystal. The mismatch of the crystallographic and optical coordinate systems was taken into account. The optical rotatory power for light propagation along one of the optical axes is ρ = 7.06° mm−1. The gyration tensor component along the bisector between the x and...
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An Analysis of Cylindrical Posts of Arbitrary Convex Cross Sections Located in Waveguide Junctions with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from cylindrical posts of arbitrary cross section located in waveguide junction is presented. The method of analysis is based on the direct field matching technique. Multimode scattering matrices of every section of waveguide junction are calculated and cascading procedure is utilized to investigate the whole structure. The results are verified by comparing them with those obtained from...
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Diagnostics of bolted lap joint using guided wave propagation
PublicationThe paper presents numerical and experimental analyses of elastic waves propagation in a bolted lap joint. In experimental investigations condition assessment of the joint was performed with the use of symmetric waves excited by a piezoactuator. Numerical calculations were conducted in commercial finite element method software Abaqus. The influence of number of bolts and the value of the initial stress on recorded signals was examined....
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Numerical simulation of screw displacement pile interaction with non-cohesive soil
PublicationA trial numerical simulation of screw displacement pile interaction with non-cohesive subsoil during the transfer of compression load. The simulation was carried out in an axisymmetric system. The technological phases of pile installation in the ground were numerically modelled using equivalent processes which provided similar effects to real technical actions. The results of the numerical calculations were verified by comparing...
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Historical crane on the redesigned original trestle bridge as a memorial of Gdansk Shipyard
PublicationThe paper includes selected aspects of the study, whose goal is to hold the historical crane 642-24 in its current location after the modification of trestle bridge static scheme. The scope of the paper includes the assessment of current technical condition of the object, a presentation of FEM analyses, a description of the assumed load cases, results of the static calculations, checking the effort of construction elements, global...
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Tesla Friction-Type Micro Turbine For Small-Scale Cogeneration
PublicationTesla turbine is rarely used in professional power installations due to its specific work characteristics and relatively low internal efficiency. However, it has some potential to be applied in micro-power plants operating in distributed co-generation systems, also working in an organic Rankine cycle. This paper presents results from numerical calculations of flow in three models of Tesla disk turbines assuming nitrogen as a working...
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Badanie dynamiki platform pływających morskich turbin wiatrowych z zastosowaniem metod numerycznej mechaniki płynów
PublicationPraca dotyczy badania ruchu platform pływających pod morskie turbiny wiatrowe. Przedstawiono w niej główne metody obliczeń i przedyskutowano ich zastosowanie. Na przykładzie koncepcji konstrukcji 3-kolumnowej platformy typu Spar przedstawiono metodykę wykonywania obliczeń z zastosowaniem programu AQWA opartego na metodzie dyfrakcyjnej, rozszerzonego o współczynniki wynikające z lepkości wyznaczone za pomocą obliczeń RANSE-CFD....
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Analysis of degaussing process of ferromagnetic objects
PublicationResults of the analytical and numerical analysis of the degaussing process phenomena of ferromagnetic objects were presented in this paper. The screening effectiveness of the electromagnetic field of magnetic screens in most cases depends on thickness, conductivity, magnetic permeability of the screen and angular frequency of degaussing currents. The magnetic field inside thin-layer ferromagnetic object was presented in this paper....
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Equivalent temperature for design of airport pavements using mechanistic-empirical methods
PublicationThe paper presents implementation of equivalent temperature for design of airport asphalt pavements. The calculation methods of equivalent temperature: the Shell method, the French method and method that use the Asphalt Institute fatique criteria were presented. An example of calculations of equivalent temperature for Gdansk Airport was introduced and discussed. It was shown that methods of calculation of equivalent temperature...
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Receiver-side fingerprinting method based on quaternion sandwich product
PublicationIn this paper a new receiver-side fingerprinting method for color images is proposed. The proposed method belongs to the group of Joint Fingerprinting and Decryption (JFD) methods. Each component of the color image is represented as a point in 3D space, which is formed by 3 color channels. Encryption and fingerprinting can be interpreted as rotation, scaling and translation of these points. Calculations are performed using quaternion...
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Hertzian Crack Propagation in Ceramic Rolling Elements
PublicationThe properties of ceramics are of most interest to rolling element manufacturers. The influence of ring crack size on rolling contact fatigue failure has been studied using numerical fracture analysis. Such crack are very often found on ceramic bearing balls and decrease fatigue life rapidly. The numerical calculations are based on a three dimensional model for the ring crack propagation. The stress intensity factors along crack...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublicationThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublicationWe present the results of numerical calculations of magnetizability of the relativistic hydrogenlike atoms. Exploiting the analytical formula for $\chi$ we have found the values of the magnetizability for the ground state and for the first and the second set of excited states of the atom. The results for ions with the atomic number $0
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Experimental and numerical analysis of wave propagation in ground anchors
PublicationThe article focuses on wave propagation phenomenon in ground anchors. The main aim of the investigation is the non-destructive diagnostics and the assessment of the state of ground anchors, using the guided wave propagation method. Laboratory models of anchors with different lengths of the anchor body were tested and voltage signals of propagating waves were registered at several locations. For all tested specimens corresponding...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Entrepreneurial Business and Economic Review
PublicationThe objective of the article is to explore internationalisation patterns of family high-tech firms, especially their internationalisation motives, intensity, speed, and entry modes. The empirical part adopts a quantitative approach. The results of the survey are presented on the sample of 263 high-tech production firms from Poland, including 101 family firms. The survey was conducted in all 16 Polish regions. The calculations from...
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Internationalization patterns of Polish family high-tech firms
PublicationThe objective of the article is to explore internationalisation patterns of family high-tech firms, especially their internationalisation motives, intensity, speed, and entry modes. The empirical part adopts a quantitative approach. The results of the survey are presented on the sample of 263 high-tech production firms from Poland, including 101 family firms. The survey was conducted in all 16 Polish regions. The calculations from...
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Numerical Modelling of Shear Localization in Granular Bodies using MPM and Non-local Hypoplasticity
PublicationThe paper deals with modelling of shear localization in granular bodies by means of an enhanced hypoplastic constitutive model and material point method (MPM). The calculations were carried out for plane strain compression of non-cohesive sand. In order to properly capture the width and inclination of shear zones, the constitutive model was enriched by a characteristic length of micro-structure by means of a non-local theory....
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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A device for measuring heat flux on a rocket skin surface
PublicationA novel method for measuring heat flux on a surface is presented. It is an extensive upgrade of currently known heat flux sensors used mostly in civil engineering. As the thermal environment of launchers, especially sounding rocket can have an enormous negative effect on payload, careful considerations have to be taken in the process of preparing insulation. Usually, thermal data provided by the launch vehicle manufacturer is limited...
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Strącanie cząstek węglanu wapnia w układzie gaz-ciecz w obecności wybranych sacharydów
PublicationWęglan wapnia strącano podczas karbonatyzacji roztworów zawierających chlorek wapnia i amoniak. Procesy prowadzono w roztworach o pH powyżej 9. Jako dodatki wpływające na przebieg precypitacji stosowano glukozę lub sacharozę o stężeniach 15, 30 i 60 mM. Najwolniej precypitacja przebiegała, gdy roztwór zawierał najniższe stężenie glukozy. Wzrost stężenia badanych sacharydów skutkował skróceniem czasu precypitacji. Otrzymane cząstki...
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Numeryczna analiza wpływu kierunku rozchodzenia się fali wybuchu na krzywiznę asymetrycznie walcowanego pasma Al-Cu. Numerical analysis the influence of the direction of explosion wave at the curvature of asymmetrical rolling of bimetallic plate.
PublicationW artykule przedstawiono numeryczną analizę wpływu kierunku rozchodzenia się fali wybuchu na krzywiznę asymetrycznie walcowanego pasma Al-Cu. Przeprowadzono symulacje dla procesu walcowania w temperaturze 20 C. Proces walcowania prowadzono w walcarce duo D 150 mm, o prędkości obwodowej 18,5 obr/min. Badania przeprowadzono dla dwóch stosunków grubości warstw 2/10 i 4/8. Symulację procesu przeprowadzono dla trzech gniotów 10%, 20%,...
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Granulometric analysis of dry sawdust from the sawing process on the frame sawing machine PRW15M = Granulometrická analýza suchej piliny z procesu pílenia borovicového dreva na rámovej píle PRW-15M
PublicationW artykule przedstawiono wyniki analizy granulometrycznej trocin otrzymanych podczas procesu przecinania drewna sosnowego na pilarce ramowej PRW15M. Wielkość otrzymanych trocin miesciła się w zakresie od 84,7 µm do 15,2 mm. Z punktu widzenia kształtu trociny średniej wielkości d>125µm są swym kształtem zbliżone do włókien drzewnych. Z kolei, drobne frakcje d<125µm mają kształt sześcienny. Ponadto, wzrost prędkości posuwu powoduje...
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Kontrola stanu wykładzin przeciwkorozyjnych przy zastosowaniu spektroskopii mikrofalowej i metod chemometrycznych
PublicationPrzedstawiono nową niedestrukcyjną metodę kontroli jakości nowych wykładzin przeciwkorozyjnych na podłożu metalowym oraz oceny ich stanu w trakcie eksploatacji przy zastosowaniu spektroskopii mikrofalowej w szerokim zakresie częstotliwości od 6,5 do 20 GHz. Uzyskane dane poddawane są obróbce chemometrycznej w celu redukcji danych doświadczalnych i wizualizacji rezultatów. Zaprezentowano podstawy teoretyczne metody oraz przykładowe...
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Inspection of protective linings using microwave spectroscopy combined with chemometric methods
PublicationOpisano nowa niedestrukcyjna metodę kontroli jakości nowych wykładzin ochronnych na podłożu metalowym oraz oceny ich stanu w trakcie eksploatacji przy zastosowaniu spektroskopii mikrofalowej w szerokim zakresie częstotliwości od 6,5 do 13 GHz. Uzyskane dane pomiarowe dodane zostały obróbce chemometrycznej w celu redukcji ilości danych doświadczalnych i wizualizacji rezultatów. Przedstawiono podstawy teoretyczne metody oraz wyniki...
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Water need of energy crops - one of the environmental problems in Poland
PublicationPraca przedstawia politykę państwa polskiego dotyczącą energetyki odnawialnej, wraz z instrumentami prawnymi i finansowymi. Polityka energetyczna musi być skoordynowana z gospodarką wodną. Potrzeby wodne roślin energetycznych są wprawdzie 2-3 krotnie niższe niż w Europie Południowej, tym niemniej co najmniej 600 mm w sezonie wegetacyjnym jest wymagane do wzrostu i plonowania roślin energetycznych, a więc zasilanie z opadów atmosferycznych...
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237Np Mössbauer effect study on NpFeAsO
PublicationWe report 237Np Mössbauer measurements on NpFeAsO. The Np atoms were found to occupy only one crystallographic site. The value of the isomer shift (δ ∼ 9.1 mm s−1 versus NpAl2) indicates a 5f4 electronic configuration (Np3+ ions). The magnetic ordering of the Np sublattice below 60 K is established and the saturated ordered magnetic moment is determined to be 1.73μB at 3.6 K. The unique set of hyperfine parameters exclude a modulated...
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Experimental study of the post tensioned prestressed concrete corbels
PublicationThe results of experimental investigation of 6 symmetrical double prestressed corbels of variable shear span to depth ratio and variable location of prestressing bars are presented in the paper. The post ten- sioned corbels were prestressed with Macalloy 1030 bars of 25 mm in diameter. The results of the tests were compared with the cracking and load carrying capacity of corbels reinforced with passive reinforce- ment. As a result...
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Microwave Alignment and Displacement Sensors in Groove Gap Waveguide Technology
PublicationThis paper is aimed at presenting highly sensitive microwave displacement and alignment sensors. With this goal, the method of realizing mechanically tunable cavity resonators in groove gap waveguides technology is presented. The resonance frequency of the cavity is then used for displacement sensing. It is also demonstrated that the symmetry properties of a pair of groove gap waveguide cavities can be used to improve the robustness...
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The thermal effort during marine steam turbine flooding with water
PublicationThe work discussed an extreme case of cooling a steam turbine. The ship's steam turbine was used as an example. In marine transport units with low-speed engines dominate, however, there are also units with steam turbines. An example of analysed marine steam turbine is shown in Fig. 1. When considering the issue of cooling steam turbines, it is necessary to estimate the extreme conditions that may occur during operation of the turbine....
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Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
PublicationUsing 1H-imidazole-4-carboxylic acid (4imCOOH) and 1H-pyrazole-3-carboxylic acid (3pyrCOOH) coordination polymers [Pb(4imCOO)2(H2O)]n (1) and [Pb2(3pyrCOO)4]n (2) were constructed. Obtained polymers were characterized via FT-IR, X-ray, PL and TG methods. The coordination polyhedron around Pb(II) in 1 is described as distorted pentagonal pyramid with hemidirected coordination sphere (based on DFT calculations). Compound 2 consists...
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Analysis of Historic Brick Walls' Strengthening Methods
PublicationAnalysis of the behavior of historical brick walls is difficult and complicated. However, computer calculations are being increasingly used in the evaluation of cultural heritage buildings and some of their elements. The aim of this paper is to analyze the historic brick walls reinforcement. Different methods of strengthening are compared and discussed. Numerical analysis, based on finite element method, was conducted on the assumption...
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Load-settlement characteristics of piles working in a group
PublicationLoad-settlement characteristic (Q-s) of an axially loaded pile can be empirically determined from a static pile load test or on the basis of calculations using, e.g. transfer functions or numerical methods (FEM). The transfer functions method usually rely on empirical data, i.e. the function parameters are determined on the basis of numerous pile test results. Thus this method takes into account pile installation technology and...
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Design Analysis of Micro Gas Turbines in Closed Cycles
PublicationThe problems faced by designers of micro-turbines are connected with a very small volume flow rate of working media which leads to small blades’ height and high rotor speed. In the case of gas turbines this limitation can be overcome by the application of a closed cycle with very low pressure at the compressor inlet (lower than atmospheric pressure). In this way we may apply a micro gas turbine unit of accepted efficiency to work...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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DETERMINATION OF THE AERODYNAMIC DRAG OF PNEUMATIC LIFE RAFTS AS A FACTOR FOR INCREASING THE RELIABILITY OF RESCUE OPERATIONS
PublicationEnsuring the safety of ship crews at sea is of the utmost importance. Life rafts are one of the basic components of any seagoing vessel and ensuring their stability is an important component of maritime research. This study concerns the determination of the aerodynamic drag coefficients of pneumatic life rafts in a full range of wind speed and directions. The drag coefficients are based on full-scale experimental studies and numerical...
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublicationRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublicationThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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Effect of GIS parameters on modelling runoff from river basin. The case study of catchment in the Puck District
PublicationThe study was preceded to check the impact of the adopted digital elevation model resolution on the determination of catchment parameters and the further influence of the received information on calculations related to the hydrograph at the closing point of the basin after a synthetic 100-year precipitation episode. The study area are river basins located in the Puck commune convoying water directly to the Puck Bay. These studies...
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Equivalent temperature for design of asphalt pavements in Poland
PublicationThe paper presents application of equivalent temperature for design of asphalt pavements. The calculation methods of equivalent temperature: the Shell method, the French method, the methods that use the AASHTO and the Asphalt Institute fatigue criteria were presented. The results of calculations of equivalent temperature for Polish climatic conditions were presented and discussed. It was shown that different asphalt pavement design...
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Arch bridges under test loadings
PublicationThis paper illustrates experience in arch bridges test loadings of the research team of Department of Structural Mechanics and Bridge Structures from the Gdansk University of Technology. The presented calculations results constist the analysis of spatial construction schemes made using the finite elements method (FEM) and its comparison to the field studies. Arch bridges with the longest spans, visualisation of the computational...