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Wyniki wyszukiwania dla: ab initio calculations
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Comparison of calculated and measured thermal stresses in asphalt concrete
PublikacjaThe paper presents the comparison of calculated and measured thermal stresses induced in restrained asphalt concrete specimens by cooling. Thermal stresses were measured in the Thermal Stress Restrained Specimen Test. The calculations of thermal stresses were performed with the use of a theoretical formula based on the temperature dependent stiffness modulus. The novel approach applied in this paper was that the stiffness modulus...
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Modelling study of flow boiling heat transfer of perspective fluids for refrigeration technology
PublikacjaThere is a gap of knowledge on flow boiling at high saturation temperatures and higher values of reduced pressure. Thus far, the in-house developed semi-empirical model for flow boiling and flow condensation showed a satisfactory accuracy for calculations for various refrigeration fluids for a wide scope of reduced pressures. This study presents results of calculations of heat transfer coefficient of perspective refrigeration fluids,...
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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublikacjaFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Modal FEM Analysis of Ferrite Resonant Structures
PublikacjaThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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The 41Σ+ electronic state of LiCs molecule
PublikacjaThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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The Point Estimate Method in a Reticulated Shell Reliability Analysis
PublikacjaThe objective of this paper is to present an application of the point estimate method (PEM) to determine the probabilistic moments for engineering structures. Reliability analysis is illustrated by two examples: an estimation of the critical force in linear elastic buckling analysis and a reticulated shell limit load determinations. Calculations were also made using Monte Carlo method. It has been shown the practical usefulness...
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PROBABILISTIC ANALYSIS OF A SPACE TRUSS BY MEANS OF A MULTIDIMENSIONAL VARIABLE DESCRIPTION
PublikacjaThe objective of this paper is to present a variant of the point estimate method (PEM) to determine mean values and standard deviations of limit loads of engineering structures. This approach is illustrated by limit state analysis of a space truss, considering geometric and material imperfections. The calculations were performed for different random models, so the influence of random parameters on the limit load of the truss can...
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublikacjaThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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Analiza porównawcza sposobów wyznaczania obciążeń wiatrem na podstawie norm projektowych i analizy przepływu CFD
PublikacjaW pracy poruszono tematykę wykorzystania analizy przepływu CFD do wyznaczania obciążeń wiatru na konstrukcje. Przedstawiono analizę trzech modeli budynków o dachu dwuspadowym o różnych kątach nachylenia, dla których dokonano porównania wielkości współczynników parcia z wynikami dostępnymi w literaurze. Obliczenia analityczne wykonano zgodnie z normą z PN-EN 1991-1-4, natomiast obliczenia numeryczne wykonano w programie R-Wind Simulation....
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Impact of polder flood plain of the Cisowska Struga on the transformation of flood waves between Gdynia and Rumia
PublikacjaThe paper presents the results of hydraulic calculations (numerical simulations), which were made to investigate the role of floodplain (polder) adjacent to the left bank of Cisowska Struga in Gdynia downstream Hutnicza St. in the process of retention and transformation of flood waves occurring in this river due to torrential rainfall. The paper also addressed the issue of the impact of potential changes in the development of the...
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublikacjaThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...
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Energy Efficiency Analysis of Railway Turnout Heating With a Simplified Snow Model Using Classical and Contactless Heating Method
PublikacjaElectrical heating of railway turnouts is a considerable technical and economic challenge, hence the need to conduct research for optimisation of a railway turnouts heating system. This paper presents results of a numerical analysis and experimental research on heating systems mounted on rail turnouts in line with the classical method and including a heater thermally insulated from the base of a rail. The numerical calculations...
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Data obtained by numerical simulation for X-ray focusing using a finite difference method
Dane BadawczeThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied.
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Experimental Verification of the CFD Model of the Squeeze Film Lifting Effect
PublikacjaAbstract: The presented study shows the results of the research into the squeeze film levitation phenomena. The system introduced in the investigation is composed of a vibrating surface, air squeeze film, and the surface of the body freely suspended over the film. The use of the CFD (Computational Fluid Dynamics) model used in the system allows us to determine the steady state, periodic behavior of the air film (described by Navier–Stokes,...
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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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Magnetic switching of Kerker scattering in spherical microresonators
PublikacjaMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Thermal failure of a second rotor stage in heavy duty gas turbine
PublikacjaThe impulse mode of operation and the supply of various types of fuels causes frequent failures even in the heavy duty gas turbines. The paper presents the ravages of second rotor stage failure in a gas turbine. The excessive thermal elongation rise caused by fuel change was indicated as the main cause. We applied nonlinear numerical analysis, preceded by thermodynamic calculations of the turbine and visual inspection of the effects...
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Tesla Friction-Type Micro Turbine For Small-Scale Cogeneration
PublikacjaTesla 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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An Analysis of Cylindrical Posts of Arbitrary Convex Cross Sections Located in Waveguide Junctions with the Use of Field Matching Method
PublikacjaA 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
PublikacjaThe 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
PublikacjaA 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
PublikacjaThe 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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Badanie dynamiki platform pływających morskich turbin wiatrowych z zastosowaniem metod numerycznej mechaniki płynów
PublikacjaPraca 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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Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
PublikacjaThe design of two-photon absorbing azobenzene (AB) derivatives has received much attention; however, the two-photon absorption (2PA) properties of bis-conjugated azobenzene systems are relatively less explored. Here, we present the synthesis of six azobenzene derivatives and three bisazobenzenes substituted (or not) at para position(s) with one or two amino group(s). Their linear and nonlinear absorption properties are studied...
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Reactivity study of a β-diketiminate titanium(III) complex with a phosphanylphosphido ligand towards chlorophosphanes. A new method of synthesis of β-diketiminate titanium(IV) complexes with versatile phosphanylphosphinidenes
PublikacjaThe reactivity of ab-diketiminate titanium(III) complex with a phosphanylphosphido ligand, [MeNacNacTi(Cl){g2-P(SiMe3)-PtBu2}] (1)(MeNacNac= [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6-iPr2Ph), was investigatedtowards selected chlorophosphanes, such astBu2PCl,iPr2PCl, Cy2PCl, (Cy)tBuPCl, (Me)tBuPCl, (Ph)tBuPCl, Ph2PCl, (iPr2N)tBuPCl and (Et2N)2PCl. The reactions withtBu2PCl and Ph2PCl lead mainly to theearlier described complex [MeNacNacTi(Cl){g2-P-PtBu2}]...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublikacjaThe 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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Analysis of degaussing process of ferromagnetic objects
PublikacjaResults 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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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublikacjaPhotoelectron 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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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin 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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Hertzian Crack Propagation in Ceramic Rolling Elements
PublikacjaThe 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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Equivalent temperature for design of airport pavements using mechanistic-empirical methods
PublikacjaThe 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
PublikacjaIn 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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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublikacjaWe 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
PublikacjaThe 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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Entrepreneurial Business and Economic Review
PublikacjaThe 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
PublikacjaThe 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
PublikacjaThe 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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A device for measuring heat flux on a rocket skin surface
PublikacjaA 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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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
PublikacjaThe 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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WISA Innowacyjne zielone technologie wspomagające gospodarkę wodami opadowymi
ProjektyProjekt realizowany w Katedra Technologii w Inżynierii Środowiska zgodnie z porozumieniem STHB.02.02.00-SE-0153/18 z dnia 2019-09-20
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublikacjaThe 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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The thermal effort during marine steam turbine flooding with water
PublikacjaThe 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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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublikacjaThis 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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DETERMINATION OF THE AERODYNAMIC DRAG OF PNEUMATIC LIFE RAFTS AS A FACTOR FOR INCREASING THE RELIABILITY OF RESCUE OPERATIONS
PublikacjaEnsuring 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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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublikacjaThe 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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Analysis of Historic Brick Walls' Strengthening Methods
PublikacjaAnalysis 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
PublikacjaLoad-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...