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Wyniki wyszukiwania dla: qm/mm calculations
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublikacjaX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Simplified Method of Modelling Behaviour of Ship in Waves with Partially Flooded Compartments
PublikacjaThis paper contains a description of a numerical model for calculating behaviour of ships in waves. There are many models available, but the one described here can be characterised with a set of parameters that have a decisive impact on the final values of roll motion amplitude and frequency. In this paper, it is shown how a fitting of a standard-shape hull characterised by certain readily available parameters affects...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Analiza numeryczna i analityczna przekrycia w kształcie powłoki synklastycznej o podstawie kwadratowej
PublikacjaW pracy poruszono problem obliczania przekrycia żelbetowego w kształcie powłoki synklastycznej ściętej o podstawie kwadratowej. Przedstawiono obliczenia analityczne i numeryczne sił w powłoce. Powłoka jest poddana działaniu głównie sił ściskających, co jest korzystne dla tego typu konstrukcji. W strefie brzegowej i podporowej konieczne jest wymiarowanie na mimośrodowe ściskanie i rozciąganie z uwagi na znaczący wzrost momentów...
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Evaluation of apparent Young׳s modulus of the composite polymer layers used as sliding surfaces in hydrodynamic thrust bearings
PublikacjaHydrodynamic bearings with a polymer sliding layer are able to operate in severe conditions, mainly due to favorable properties of the polymers. The goal of this research was to evaluate apparent Young׳s modulus of two types of the polymer composite layers used for sliding surfaces in hydrodynamic bearings, as a function of temperature. The Young׳s modulus was evaluated on the basis of compression tests carried out on samples obtained...
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An improved method for flow boiling heat transfer with account of the reduced pressure effect
PublikacjaIn the paper are presented the results using the authors own model to predict heat transfer coefficient during flow boiling. The model has been tested against a large selection of experimental data to investigate the sensitivity of the in-house developed model. In the work are presented the results of calculations obtained using the semi-empirical model on selected experimental flow boiling data of the refrigerants: R134a, R1234yf,...
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Diagnosing marine turbine engines through energy characteristics of their flow section
PublikacjaThe aim of the performed research was to develop of diagnostic method of the flow section of a marine turbine combustion engine based on the level of delamination of its energy characteristics. The here adopted diagnostic model provides for a formulation of the evaluation of the technical conditions based on the measurements of the parameters of the thermodynamic medium in the characteristic control cross-sections of the engine...
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A spice equivalent circuit for modeling the performance of dual frequency echo-sounder
PublikacjaThe paper presents novel network equivalent circuit of piezoceramic circular disc transducers that takes into account thickness and radial mode of vibrations. The starting point of the analysis is 4-port description of circular disc element representing the solution of wave equation set in radial and thickness directions. The approximate solution for harmonic case is represented in the form of 4x4 matrix, which is synthesised and...
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Process zone in the Single Cantilever Beam under transverse loading. - Part I: Theoretical analysis
PublikacjaSingle Cantilever Beam (SCB) specimen loaded with a transverse force parallel to the crack front is proposed for the analysis of crack propagation phenomena under mixed mode conditions. The stress redistribution in the adhesive layer in the vicinity of the crack front so as the beam deformation are estimated using a Timoshenko beam on elastic foundation model. This model emphasizes the Mode II contribution due to flexural beam...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Awaria ściany szczelinowej stanowiącej obudowę wykopu głębokiego
PublikacjaW artykule przedstawiono awarię ściany szczelinowej stanowiącej obudowę wykopu głębokiego. Omówiono warunki geologiczne, hydrogeologiczne i geotechniczne podłoża. Przeprowadzono analizę rozwiązań konstrukcyjnych w kolejnych oszczędnościowych modyfikacjach projektu oraz zrealizowanej wersji. Wykonano obliczenia porównawcze. Wskazano przyczyny wystąpienia awarii. In the paper a failure of diaphragm wall protecting deep excavation...
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Analysing selection of low-temperature medium for cogeneration micro power plant
PublikacjaThe article analyses the ORC system working with dry and wet low-boiling media which are most frequently used in installations of this type. Two types of cycles were examined, which were the cycle with heat regeneration for dry media: fc72, hfe7100, R227ea, R245fa, R423a and R600a, and the cycle without heat regeneration for wet media: R11, R12, R134a, R718 and 507a. The calculations were performed for the assumed required thermal...
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublikacjaFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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Increase of power and efficiency of the 900 MW supercritical power plant through incorporation of the ORC
PublikacjaThe objective of the paper is to analyse thermodynamical and operational parameters of the supercritical power plant with reference conditions as well as following the introduction of the hybrid system incorporating ORC. In ORC the upper heat source is a stream of hot water from the system of heat recovery having temperature of 90 °C, which is additionally aided by heat from the bleeds of the steam turbine. Thermodynamical analysis...
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Crystal structure, chemical bonding, and physical properties of layered AIrSn2 (A = Sr and Ba)
PublikacjaWe report the experimental and theoretical investigation of structure, chemical bonding interactions, and physical properties of new ternary stannides AIrSn2 (A = Sr and Ba). AIrSn2 (A = Sr and Ba) crystallizes in the orthorhombic Re3B-type structure with the space group Cmcm (No. 64). According to single-crystal X-ray diffraction results, the structure of AIrSn2 (A = Sr and Ba) can be considered as a Zintl-type compound with heterogeneous...
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Evaluation of the structures size in the liquid-gas flow by gamma-ray absorption
PublikacjaThe rapid development of tomography methods particularly electrical, X and gamma rays allows for a wide range of the information about flow structure. However, all of such methods are quite complicated. At the same time much simpler systems as the measuring system of gamma rays absorption, allows to obtain a all key flow information which describe the two-phase flow. In the article the results of analyzes of radiometric signal...
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Impact of configuration of earth continuity conductor on induced sheath voltages in power cables
PublikacjaIn high voltage power cable systems a problem of induced sheath voltages exist. Due to these voltages electric shock and damage of non-metallic outer sheath of the cables may occur. Exposure to voltage of the outer sheath may be very high in case of earth fault with high value of earth current. In order to reduce induced sheath voltages an earth continuity conductor (conductors) along power cables is applied. Configuration of this...
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The ranks of Indonesian and Japanese industrial sectors
PublikacjaThe purpose of this study is to determine the ranks of Indonesian and Japanese industrial sectors from the economic point of view. The analysis period of this study is 2005. This study employs one of the well-known analysis tools in the economic topic, the Input-Output (IO) analysis. More specifically, this study uses the analysis methods in the IO analysis, backward and forward linkages, in order to achieve the purpose. The results...
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Analysing selection of low-temperature medium for cogeneration micro power plant
PublikacjaThe article analyses the ORC system working with dry and wet low-boiling media which are most frequently used in installations of this type. Two types of cycles were examined, which were the cycle with heat regeneration for dry media: fc72, hfe7100, R227ea, R245fa, R423a and R600a, and the cycle without heat regeneration for wet media: R11, R12, R134a, R718 and 507a. The calculations were performed for the assumed required thermal...
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Modeling of multi-cavity Fabry-Perot optical fiber sensors
PublikacjaReflectance characteristics of a two-cavity extrinsic Fabry-Perot optical fiber sensor were investigated using computer modeling. Calculations were performed using a plane wave-based approach, selected for clarity of results. Based on the modeling results, it can be concluded that the two-cavity Fabry-Perot interferometer can be used to measure two different quantities, such as refractive index and temperature, independently. It...
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The ranks of Indonesian and Japanese industrial sectors
PublikacjaThe purpose of this study is to determine the ranks of Indonesian and Japanese industrial sectors from the economic point of view. The analysis period of this study is 2005. This study employs one of the well-known analysis tools in the economic topic, the Input-Output (IO) analysis. More specifically, this study uses the analysis methods in the IO analysis, backward and forward linkages, in order to achieve the purpose. The results...
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Ferro- and antiferro-magnetism in (Np, Pu)BC
PublikacjaTwo new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu} BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below T-N = 44 K, whereas ferromagnetic ordering was found for NpBC below T-C = 61 K. Heat capacity measurements prove the bulk character...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublikacjaThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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A new finite element with variable Young's modulus
PublikacjaThe Finite Element Method (FEM) is a numerical technique that is well-established in the field of engineering. However, in biological sciences, it is justtaking its first steps. Bone tissue is an example of biological material which isexposed to high loads in its natural environment. Practically every movementof the body results in changing stress levels in the bone. Nature copes with thisvery well but when human intervention is...
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Probabilistic estimation of diverse soil condition impact on vertical axis tank deformation
PublikacjaThe calculations of fuel tanks should take into account the geometric imperfections of the structure as well as the variability of the material parameters of the foundation. The deformation of the tank shell can have a significant impact on the limit state of the structure and its operating conditions. The paper presents a probabilistic analysis of a vertical-axis, floating-roof cylindrical shell of a tank with a capacity of 50000...
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublikacjaWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublikacjaThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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Computational Fluid Dynamic study on the wind characteristics of a multifunctional building system model in developed coastal cities
PublikacjaThis paper presents an approach for providing innovative technology by applying fluid mechanics to the field of architectural design. The aim is to make a building’s shape profitable and strengthen environmental protection by using the wind force to create an integrated wind absorption definition for a multifunctional building system model. Furthermore, taking control of the wind flow over an object can have an impact on not only...
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SIMULATIONS OF FRACTURE IN CONCRETE BEAMS UNDER BENDING USING A CONTINUUM AND DISCRETE APPROACH
PublikacjaThe paper describes two-dimensional meso-scale results of fracture in notched concrete beams under bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones and air voids. Within continuum mechanics, the simulations were carried out with the finite element method based on a isotropic damage constitutive model enhanced by a characteristic...
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SEDIMENT DEPOSITION IN RESERVOIRS IN URBAN BASIN
PublikacjaIn recent years Gdańsk had sustained economic and social losses due to severe flash floods coming down from moraine hills. The first flood occurred in July 2001 and the second in July 2016. Both events were caused by intense and long rainfall characterized by different from each other rain intensity in time. Among other Gdansk’s streams the Oliwski Stream has the most extended flood protection system consist of 15 small retention...
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Study of a Multicriterion Decision-Making Approach to the MQL Turning of AISI 304 Steel Using Hybrid Nanocutting Fluid
PublikacjaThe enormous use of cutting fluid in machining leads to an increase in machining costs, along with different health hazards. Cutting fluid can be used efficiently using the MQL (minimum quantity lubrication) method, which aids in improving the machining performance. This paper contains multiple responses, namely, force, surface roughness, and temperature, so there arises a need for a multicriteria optimization technique. Therefore,...
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Effect of asymmetric fluid flow distribution on flow boiling in a microchannel heat sink – An experimental investigation
PublikacjaFlow boiling in microchannels is emerging as an exclusive cooling solution for miniaturized high-power electronic devices alongside having other high heat flux applications. Size miniaturization at microscale strangely increases heat transfer performance as well as flow boiling instabilities. Many flow boiling instabilities are interrelated and result from imperfect hydrodynamic conditions. One of such problems is flow maldistribution among...
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The Impact of Material Selection on Durability of Exhaust Valve Faces of a Ship Engine – A Case Study
Publikacjawo alloys were used in order to extend the service life of marine engine exhaust valve head. Layers of cobalt base alloys were made of the powders with with chemical composition as follow: the layer marked L12; C-1,55%; Si-1,21%; Cr-29,7%; W-9%; Ni-2%; Mo<0,01%; Fe-1,7%; Co-54,83% and the layer marked N; C-1,45%; Co-38,9%; Cr-24,13%; Ni-10,43%; W-8,75%; Fe-7,64%; Mo-7,56%; Si-2,59%. Base metal was valve steel after heat treatment....
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Parametry uziemień przy przebiegach udarowych i wysokoczęstotliwościowych
PublikacjaW artykule skupiono się na porównaniu dwóch metod badania impedancji uziemienia odgromowego: udarowej z wysoką częstotliwościową. Zestawiono wyniki pomiarów istniejących uziemień z wynikami komputerowych obliczeń symulacyjnych przeprowadzonych w środowisku programu PSIM. Uzyskane wyniki wskazują na poprawność przyjętego toku modelowania, a uzyskane w ten sposób dane mogą być przydatne w fazie projektowania do szacowania...
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Hazards of a flooding event in the city of Gdansk and possible forms of preventing the phenomenon – case study
PublikacjaThe main objective is to examine the urban flood hazard in the city of Gdansk and to determine the possibilities of preventing this phenomenon. Hydrological and hydraulic modeling was used for the case study analysis of urban flood in Strzyża basin, applying the HEC-HMS and HEC-RAS systems. The result of modeling with the assumption of torrential rainfall with a duration of t = 1 h (from 35 to 58 mm) is the probability of pluvial...
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Properties of recombinant trehalose synthase from Deinococcus radiodurans expressed in Escherichia coli
PublikacjaA trehalose synthase gene from Deinococcus radiodurans(DSMZ 20539)containing 1659 bp reading frame encoding 552 amino acids was amplified using PCR. The gene was finally ligated into pET30Ek/LIC vector and expressed after isopropyl β-d-thiogalactopyranoside induction in Escherichia coli (DE3) Rosetta pLysS. The recombinanttrehalose synthase (DraTreS) containing a His6-tag at the C-terminus was purified by metal affinity chromatography...
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Wpływ długotrwałej eksploatacji na strukturę i własności mechaniczne stali Cr-Mo-V,
PublikacjaW artykule omówiono zagadnienie oceny stopnia degradacji stali Cr-Mo-V pracujących w warunkach pełzania. Przedstawiono wyniki badań diagnostycznych rury 273x32,0 mm głównego rurociągu parowego po eksploatacji w temperaturze 540C przez 168 000 godzin. Przeprowadzono badania metalograficzne za pomocą mikroskopu świetlnego oraz skaningowego i transmisyjnego mikroskopu elektronowego, a także badania własności mechanicznych materiału...
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Inhibition of amyloid fibril formation of hen egg white lysozyme by trimethylamine N-oxide at low pH
PublikacjaIn vitro inhibition of the formation of fibrous aggregates of proteins (amyloids) has gained increasing attention due to the number of diseases associated with protein misfolding and fibrillation. An interesting group of compounds for which pronounced activity against this phenomenon can be expected consists of low molecular weight substances (osmolytes) which have the ability to change protein stability. Here we investigate the...
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Wyznaczanie współczynnika dyspersji metodą kondultometryczną
PublikacjaW artykule przedstawiono konduktometryczną metodę wyznaczania współczynnika dyspersji w przypadku jednowymiarowym statystyczną metodą Fischera. Obliczenia wykonano na podstawie pomiarów przewodności nierozkładalnego trasera w postaci roztworu solanki (NaCl). Do tego celu wykonane zostało stanowisko pomiarowe złożone z prostego odcinka rurociągu wykonanego z polipropylenu o średnicy D=15 mm i długości L=44,05 m. Na wlocie i wylocie...
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The Influence of Selected Parameters of Numerical Modelling on Strains and Stresses at Weld Toe Notch
PublikacjaLatest development in the field of welding technology and prefabrication enabled massive production of thin-walled sandwich structures. Multi-layered sandwich structures are fabricated with the use of high-power CO2 lasers, friction welding, arc welding, hybrid welding, or other technique designed for the special purpose. Steel or aluminium alloy plates with thickness between 1 and 5 mm are connected by internal stiffeners. Strength...
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IMPULSE NOISE ASSOCIATED WITH FIRING HANDHELD MILITARY WEAPONS
PublikacjaSports, hunting and military shooting grounds are well known sources of noise that can be disruptive both for people present at those facilities, as well as for people and animals that live nearby. What is more, shooters are also subjected to very painful and dangerous impulse noise. The paper discusses the issues related to the noise immission during firing of small firearms of military type that are typical for Poland. The experiments...
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Burnout Investigation of Small Diameter Tubes Immersed in Nanofluids
PublikacjaThis paper deals with research into pool boiling critical heat flux (CHF) of water–Al2O3, water–TiO2 and water–Cu nanofluids on horizontal stainless steel tubes. The experiments were conducted under atmospheric pressure. Nanoparticles were tested at concentrations of 0.001%, 0.01%, 0.1% and 1% by weight. Ultrasonic vibration was used in order to stabilize the dispersion of the nanoparticles. Although dispersants were not used to...
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Multi-objective optimization of the ORC axial turbine for a waste heat recovery system working in two modes: cogeneration and condensation
PublikacjaDue to the demand of the district heating network and electric power grid ORC turbines can operate in the condensation and cogeneration modes. This approach requires the design of an expander which is characterized by high efficiency in each mode of operation. The paper is devoted to a multi-objective efficiency optimization of a one stage axial ORC turbine working on MM (Hexamethyldisiloxane). An Implicit Filtering algorithm (IF)...
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Nutrient recovery from deammonification effluent in a pilot study using two-step reject water treatment technology
PublikacjaThe aim of this study was to assess the possibility of phosphorus and nitrogen recovery from the liquid fraction of digestates (reject water) pilot study using a two-step technology, where the precipitation of biogenic compounds in the form of magnesium ammonium phosphate (struvite) will be preceded by a deammonification process. The tests confirmed the possibility of nutrient recovery from deammonification effluent. A removal...
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Selective monitoring of noise emitted by vehicles involved in road traffic
PublikacjaAn acoustic intensity probe was developed measures the sound intensity in three orthogonal directions, making possible to calculate the azimuth and elevation angles, describing the sound source position. The acoustic sensor is made in the form of a cube with a side of 10 mm, on the inner surfaces of which the digital MEMS microphones are mounted. The algorithm works in two stages. The first stage is based on the analysis of sound...
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Praktyczne zastosowania analizy wrażliwości na przykładzie projektowania tarczy
PublikacjaW pracy przedstawiono przykłady zastosowania analizy wrażliwości przy projektowaniu tar-czy. Badano wpływ zmian grubości obszarów tarczy – zmiennej projektowej – na przemiesz-czenie wybranego punktu tarczy – zmiennej stanu. Zaproponowano metodę projektowania polegającą na zwiększeniu grubości obszarów tarczy, których wpływ na wariację zmiennej stanu (wrażliwość) jest największa. Do obliczeń numerycznych korzystano z metody elemen-tów...
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Ocena pracy dźwigara zadaszenia Hali Blanika w Gdańsku
PublikacjaWartykule przedstawiono kompleksowe sprawdzenie nośności stalowej konstrukcji zadaszenia Hali Leszka Blanika w Gdańsku. Dokonano oceny wpływu otworów dużej średnicy w środnikach dźwigara na jego nośność. Oszacowano nośność nietypowego, zginanego styku doczołowego łączącego elementy dwuteowe klasy 4. Obliczenia wykonano na podstawie norm i analiz modeli MES.
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Modeling SPMD Application Execution Time
PublikacjaParallel applications in a Single Process Multiple Data paradigm assume splitting huge amounts of data to multiple processors working in parallel at small data packets. As the individual data packets are not independent, the processors must interact with each other to exchange results of the calculations with their adjacent partners and take these results into account in their own computations. An example of SPMD is geometric parallelism...