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Search results for: dft%20calculations
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The new diphosphanylphosphido complexes of tungsten(VI) and molybdenum(VI). Their synthesis, structures and properties
PublicationWe report on the reactivity of R2P–P(Li)–PR’2 (R = tBu, iPr, R’ = NEt2, iPr) towards diimido complexes [(dippN)2MCl2·dme] (M = Mo, W and dipp = 2,6-iPr2C6H3). A series of new complexes with diphosphanylphosphido ligands R2P–P–PR’2 were isolated. The solid-state structures of [(dippN)2M(Cl)(1,2-η-iPr2P–P– PiPr2)] (2Mo and 2W) and [(dippN)2M(Cl){1,2-η-tBu2P–P–P(NEt2)2}] (3Mo and 3W) were established by single-crystal X-ray diffraction...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublicationStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublicationThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Two complementary approaches for the synthesis and isolation of stable phosphanylphosphaalkenes
PublicationPhospha-Wittig (phosphanylphosphinidene titanium(IV) complex) and phospha-Peterson (lithiated diphosphane) reactions were used to obtain phosphanylphosphaalkenes with the general formula XYC=P-PtBu2 (X = alkyl, aryl group or H; Y = alkyl or aryl group). Therefore, two series of reactions with different ketones and aldehydes were performed. An examination revealed that the two methods are complementary. For smaller carbonyl compounds,...
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublicationAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
PublicationNovel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublicationWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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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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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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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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FTIR spectra of V2O5 nanostructures
Open Research DataThe DataSet contains FTIR spectra of vanadium pentaoxide nanostructures obtained by the sol-gel with different annealing temperatures under synthetic air.
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Digital Signal Processing - 22/23
e-Learning CoursesPo ukończeniu kursu, student projektuje podstawowe algorytmy cyfrowego przetwarzania sygnałów - filtrów cyfrowych FIR i IIR, i estymuje widmo za pomocą FFT.Student opisuje architektury i ścieżki danych procesorów stało-przecinkowych i zmienno-przecinkowych. Student tłumaczy podstawy arytmetyki procesorów i podaje przykłady zastosowań.
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Digital Signal Processing-23/24
e-Learning CoursesPo ukończeniu kursu, student projektuje podstawowe algorytmy cyfrowego przetwarzania sygnałów - filtrów cyfrowych FIR i IIR, i estymuje widmo za pomocą FFT.Student opisuje architektury i ścieżki danych procesorów stało-przecinkowych i zmienno-przecinkowych. Student tłumaczy podstawy arytmetyki procesorów i podaje przykłady zastosowań.
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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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Penetration resistance of Lubiatowo sand in calibration chamber tests
PublicationAnaliza oporu na wciskanie na stożku sondy statycznej wciskanej na podstawie badań modelowych w komorze kalibracyjnej z kontrolą naprężeń bocznych. Przeprowadzono badania z zastosowaniem standardowej końcówki CPT, dylatometru DMT, mini-stożka CPT oraz pali modelowych o różnej średnicy. Badania wykonano na piasku modelowym z plaży w Lubiatowie w stanie średnio zagęszczonym i zagęszczonym w szerokim zakresie składowej pionowej naprężenia....
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BADANIA POMIAROWE I ANALIZA PRZYDATNOŚCI METODY RSS DLA POTRZEB RADIOLOKALIZOWANIA
PublicationReferat dotyczy lokalizowania obiektów w sieciach radiokomunikacyjnych, pracujących w specyficznym środowisku propagacji fal radiowych, jakim jest terminal kontenerowy. Opisano podstawy teoretyczne metody RSS (Received Signal Strength), w której szacuje się odległości pomiędzy stacjami referencyjnymi a lokalizowanym obiektem na podstawie znajomości modelu propagacyjnego opisującego tłumienie fali radiowej. Przedstawiono metodykę...
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The effect of transglutaminase on the properties of salmon skin-gelatin films
PublicationCelem pracy była enzymatyczna modyfikacja folii otrzymanych z żelatyny rybnej. Źródłem żelatyny były surowe i wędzone skóry łososia. Stwierdzono, że czas żelowania roztworu żelatyny ulegał skróceniu w obecności transglutaminazy w badanym zakresie 0,1-0,2 mg/ml. Enzymatyczne modyfikacje prowadziły do obniżenia rozpuszczalności folii, jednakże w różnym stopniu zależnym od źródła białka. Obecność DTT lub cysteiny w mieszaninie reakcyjnej...
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Running characteristics of aerodynamic bearing with self-lifting capability at low rotational speed
PublicationAn aerodynamic journal bearing that is capable of self-generating squeeze-film pressure is presented and its dynamic characteristics investigated numerically and experimentally. A numerical method based on a time marching static model was applied to assess the orbit trajectory path of the rotor upon a perturbation. Experimental results were obtained to validate the effect of the self- generated squeeze-film pressure on the stability...
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Improvement of Fingerprinting Method based on Hill Cipher by using Frequency Domain
PublicationThe main goal of this paper is to present the advantages of a digital fingerprinting in a frequency domain over a pixel domain, in case of VoD services (Video on Demand). The paper presents basic issues of a multimedia data protection by digital fingerprinting. It also describes threats to embedded fingerprints from both collusion attacks and from a transmission itself. Possible solution was presented on the example of the DCT...
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Limiting distribution of Lempel Ziv'78 redundancy
PublicationWe show that the Lempel Ziv'78 redundancy rate tends to a Gaussian distribution for memoryless sources. We accomplish it by extending findings from our 1995 paper [3]. We present a new simplified proof of the Central Limit Theorem for the number of phrases in the LZ'78 algorithm. As in our 1995 paper, here we first analyze the asymptotic behavior of the total path length in a digital search tree (a DST) built from independent sequences....
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On the Limiting distribution of Lempel Ziv'78 Redundancy for Memoryles Sources
PublicationWe show that the Lempel Ziv'78 redundancy rate tends to a Gaussian distribution for memoryless sources. We accomplish it by extending findings from our 1995 paper [3]. We present a new simplified proof of the Central Limit Theorem for the number of phrases in the LZ'78 algorithm. As in our 1995 paper, here we first analyze the asymptotic behavior of the total path length in a digital search tree (a DST) built from independent sequences....
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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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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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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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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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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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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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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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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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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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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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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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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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KODEŚ Power data concentrator with innovative decision functionality and gate functionality in AMI, SCADA, HAN, IoT environments
ProjectsProject realized in Department of Radiocommunication Systems and Networks according to POIR.01.01.01-00-0651/19-00 agreement from 2020-03-09
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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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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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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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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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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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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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Monitoring i analiza zanieczyszczeń środowiska
e-Learning CoursesKurs przeznaczony jest dla studentów 2 semestru studiów II stopnia, kierunków energetyka oraz inżynieria środowiska. W ramach kursu studenci zostaną zapoznani z wiedzą merytoryczną, jak również praktyczną dot. podstaw prawnych monitoringu środowiska, metod pomiaru zanieczyszczeń środowiska oraz sposobami ograniczenia emisji zanieczyszczeń do środowiska.
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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...
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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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Validation of a sampling procedure
PublicationEach step of the analytical procedure influences the final results in a significant way. In the majority of cases the analytical procedure encompasses sampling because the analysis of the entire object (material) is usually not possible. Thus it is necessary to include the uncertainty related to sampling procedure in the uncertainty budget calculations. This paper describes two basic ways of estimating the sampling uncertainty,...