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Search results for: AB INITIO CALCULATIONS
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Studying road restraint systems to develop new guidelines
PublicationThe paper will present a proposed approach to such work along with preliminary results of numerical studies for selected problems using road safety devices such as safety barriers on horizontal curves, the effect of kerbs on bridges or the location of obstacles within the barrier’s working width. The paper will discuss assumptions to a methodology of numerical models, calculations and automated processing of data to help with assessing...
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Mathematical models of process quality on the example of the bakery industry
PublicationThis article presents a new approach to quantitative dimensionless assessment of the efficiency and competitiveness of production processes. New concepts of process quality and relative product quality have been introduced. Process quality was expressed in vector and scalar. The process quality vector ono was expressed by the product of reliability by the vector from the sum of three components taking into account the composition...
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Optical flow method for measuring deformation of soil specimen subjected to torsional shearing
PublicationIn this study optical flow method was used for soil small deformation measurement in laboratory tests. The main objective was to observe how the deformation distributes along the whole height of cylindrical soil specimen subjected to torsional shearing (TS test). The experiments were conducted on dry non-cohesive soil specimens under two values of isotropic pressure. Specimens were loaded with low-amplitude cyclic torque to analyze...
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Fatigue Performance of Double-Layered Asphalt Concrete Beams Reinforced with New Type of Geocomposites
PublicationThe reinforcement of asphalt layers with geosynthetics has been used for several decades, but proper evaluation of the influence of these materials on pavement fatigue life is still a challenging task. The presented study investigates a novel approach to the reinforcement of asphalt layers using a new type of geogrid composite, in which square or hexagonal polypropylene stiff monolithic paving grid with integral junctions is bonded...
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Shear band evolution phenomena in direct shear test modelled with DEM.
PublicationA direct shear test is widely used in the geotechnical engineering field. It is an easy and quick test to measure the shear properties of soil. This test often replaces more expensive and difficult tri-axial shear test. Despite that the direct shear test is known and used for a long time, it is still not well investigated at the grain scale. This paper deals with the micro behaviour of the cohesionless sand inside the direct shear...
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Comparison of safety levels required by adequate regulations for cargo ships of different types
PublicationDuring the currently ongoing development of methods for assessing the safety of ships, it is imperative that a compromise between the accuracy of the results and the accessibility of obtaining results is reached. This paper shows the calculations of a theoretical hull against damage stability regulations as included in SOLAS 2020, ICLL 66/88 as amended in 2003 and MARPOL 78. The rules included in the currently valid regulations require...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Examination of advanced isotropic constitutive laws under complex stress states in plain and reinforced concrete specimens
PublicationThe performance of advanced isotropic constitutive laws under complex stress states in plain and reinforced concrete specimens is investigated. Three different formulations are chosen: original Mazars model, Mazars mi model and model proposed by Pereira and coworkers. The degradation of the material in all formulations is described via a single variable, but a strain/stress state is taken into account via quite sophisticated relationships....
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublicationThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Towards an Understanding of the Stability Assessment of Floating Buildings
PublicationOne of the most important aspects of the design of floating facilities such as ships, floating offshore structures or floating houses is stability. Its impact on both general safety and operational aspects renders it a fundamental consideration already in preliminary design stages. Usually, the concept of sufficient stability of floating buildings is associated with the ability to keep an allowed heel angle and residual freeboard,...
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Reduction of road traffic noise by source measures — present and future strategies
PublicationThe current trend worldwide is less focused on reducing road traffic noise. This is in strong contrast to the severe impact of traffic noise to the general health and quality of life. A more holistic and combined strategy is needed. Current international rules and regulations regarding vehicles and tyres are not sufficient to reduce traffic noise levels in an effective way. Calculations show that these regulations will only yield...
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Performance of the domestic micro ORC equipped with the shell-and-tube condenser with minichannels
PublicationIn this paper, the original compact shell-and-tube heat exchanger with circular minichannels of in-house design and manufacturing is presented as the condenser for the domestic micro heat and power plant investigations as well as other future technical applications. The heat exchanger is equipped with turbulizing baffles inside the shell. The shell itself is made of a tubular sleeve having an inner diameter of 0.067 m and the length...
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Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Experimental and analytical analysis of punching shear in flat slabs supported on column topped with concrete head
PublicationAn experimental laboraatory test of the two series of slab-column elements topped with drop panels of varying sizes is described in this paper. The scope of the paper is to investigate the influence of the drop panel size and stiffness on the behaviour of the connection between the flat slab and the column topped by the concrete head. The impact of the head size and stiffness is analysed analytically and experimentally. The experimental...
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Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublicationThe Au nanostructures have been coated with an ultra-thin films of amorphous aluminium oxide. Optical absorption spectra show the influence of the thickness of Al2O3 on plasmon resonance wavelength. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of this film. It allows control of the optical spectra of the coated particles....
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Experimental and theoretical study on high-temperature creep of VT6 titanium alloy under multi-axial loading conditions
PublicationIn the framework of damage mechanics, we discuss a new mathematical model that describes the kinetics of the stress–strain state and damage accumulation during material degradation by the mechanism of long-term strength under complex multiaxial stress state. An experimental and theoretical technique is proposed for determination of material parameters and scalar constitutive functions for damaged media based on specially set experiments...
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Design Equation for Stirring Fluid by a Stream Pump in a Circulating Tank
PublicationA circulating tank is a very useful theoretical scheme for many fluid-flow objects in several branches of engineering. The motion of the fluid in such objects can be induced in different ways. A stream pump provides an especially interesting possibility; however, the quantitative description of such devices shows some shortcomings. Such a device is analogous to a jet pump, thus has similar advantages (simplicity of construction,...
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Experimental tests of lintel hybrid beams
PublicationThe results of experimental tests of lintel hybrid beams made of air concrete and prestressed concrete were presented in paper. Blocks of air concrete was a protective element for the construction one. The length of hybrid beams was 3.0 m, while total height 27 cm. It was assumed that hybrid beams will work in the simply-supported scheme (with a 10 cm support) loaded uniformly over the entire length. The object of the tests were...
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Mathematical Modeling of the Impact Range of Sewage Discharge on the Vistula Water Quality in the Region of Włocławek
PublicationThe paper presents results of analysis of the industrial sewage discharge influence at km 688 + 250 of the Vistula River on water quality. During the analysis, two-dimensional models of flow, impurities and temperature transport were used. Hydrological conditions of the analyzed section of the river, characteristic flows and bathymetry of the riverbed in the first instance were defined. Calculations of velocity distribution at...
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Comparative Evaluation of Selected Biological Methods for the Removal of Hydrophilic and Hydrophobic Odorous VOCs from Air
PublicationDue to increasingly stringent legal regulations as well as increasing social awareness, the removal of odorous volatile organic compounds (VOCs) from air is gaining importance. This paper presents the strategy to compare selected biological methods intended for the removal of different air pollutants, especially of odorous character. Biofiltration, biotrickling filtration and bioscrubbing technologies are evaluated in terms of...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublicationWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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EXPERIMENTAL AND NUMERICAL INVESTIGATIONS OF CONCRETE BEHAVIOUR AT MESO-LEVEL DURING QUASI-STATIC SPLITTING TENSION
PublicationThe paper describes experimental and numerical results of quasi-static splitting tensile tests on concrete specimens at meso-scale level. The loading strip was made of plywood or steel. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: 3D x-ray micro-computed tomography, 2D scanning electron microscope and manual 2D digital microscope. The discrete element method was used to directly...
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Ocena systemów uziemień z wykorzystaniem pomiarów metodą udarową
PublicationW artykule zostały omówione procedury i wymagania stawiane systemom uziemień przez przepisy normalizacyjne z punktu widzenia ich skuteczności w systemie ochrony odgromowej. Podstawą tak sformułowanej oceny są pomiary z zastosowaniem metody udarowej. Metoda taka okazuje się bardzo przydatna zwłaszcza w przypadku uziemień rozległych, jakie pojawiają się we współczesnych obiektach wskutek połączenia różnych elementów uziemiających...
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Database of the illustrative simulations of the nonstandard approximation of the generalized Burgers–Huxley equation
Open Research DataThe presented dataset is a result of numerical analysis of a generalized Burgers–Huxley partial differential equation. An analyzed diffusive partial differential equation consist with nonlinear advection and reaction. The reaction term is a generalized form of the reaction law of the Hodgkin–Huxley model, while the advection is a generalized form of...
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Measurements of active power coefficients in a ship power station with two generators working in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing active...
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Measurements of the coefficients of active power distribution between two generators operating in parallel in a ship power station
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing coefficients...
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Measurements of active power distribution in a ship power station with two generators working in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data expressing an active...
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Measurements of reactive power distribution in a ship power station with two generators working in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing a reactive...
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublicationAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Study of the Influence of Heat Convection Coefficient on Predicted Performance of a Large Tilting-Pad Thrust Bearing
PublicationPart of the heat generated by the shearing of the lubricating film during operation of a hydrodynamic bearing is transferred to the bearing components. In the case of the pad, which is usually fully submerged in the lubricating oil, heat is further transferred at the pad free walls to the oil by convection. This mechanism causes a thermal gradient in a pad and, consequently, its thermal deflection. In large hydrodynamic thrust...
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Structure and paramagnetism in weakly correlated Y8Co5
PublicationWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Superconductivity in the Cu(Ir1-xPtx)2Se4 spinel
PublicationWe report the observation of superconductivity in the CuIr2Se4 spinel induced by partial substitution of Pt for Ir. The optimal doping level for superconductivity in Cu(Ir1-xPtx )2Se4 is x = 0.2, where Tc is 1.76 K. A superconducting Tc vs composition dome is established between the metallic, normal conductor CuIr2Se4 and semiconducting CuIrPtSe4. Electronic structure calculations show that the optimal Tc occurs near the electron count...
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COMPUTER-AIDED CONSTRUCTION AT DESIGNING REINFORCED CONCRETE COLUMNS AS PER EC
PublicationThe article presents the author’s computer program for designing and dimensioning columns in reinforced concrete structures taking into account phenomena affecting their behaviour and information referring to design as per EC. The computer program was developed with the use of C++ programming language. The program guides the user through particular dimensioning stages: from introducing basic data such as dimensions, concrete...
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Comparitive study of heat transfer and pressure drop during flow boiling and flow condensation in minichannels
PublicationIn the paper a method developed earlier by authors is applied to calculations of pressure drop and heat transfer coefficient for flow boiling and also flow condensation for some recent data collected from literature for such fluids as R404a, R600a, R290, R32,R134a, R1234yf and other. The modification of interface shear stresses between flow boiling and flow condensation in annular flow structure are considered through incorporation...
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Superconductivity in CaBi2
PublicationSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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A simplified energy dissipation based model of heat transfer for subcooled flow boiling
PublicationIn the paper a model is presented based on energetic considerations for subcooled flow boiling heat transfer. The model is the extension of authors own model developed earlier for saturated flow boiling and condensation. In the former version of the model we used the heat transfer coefficient for the liquid single-phase as a reference level, due to the lack of the appropriate model for heat transfer coefficient for the subcooled...
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Developing Methodology for Model Tests of Floating Platforms in Low -Depth Towing Tank
PublicationThe paper presents two different methods of physical modeling of semi-submersible platform mooring system for research in low depth towing tank. The tested model was made in the scale of 1:100 resembling the "Thunder Horse" platform moored in the Gulf of Mexico at a depth of 1,920 m. Its mooring system consisted of 16 semi-taut mooring lines (chain-wire-chain) spaced starshape and attached at the bottom to suction piles. The tests...
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Visible light photocatalytic activity of ionic liquid-TiO2 spheres: effect of the ionic liquid's anion structure
PublicationThe effect of the ionic liquid’s (IL) anion type ([BIMIM][X], where X= [Br], [PF6] or [OctSO4]) and content on the morphology, surface properties and photoactivity of TiO2 obtained by solvothermal method has been systematically investigated. Our results revealed that the presence of [Br], [OctSO4] anions favors formation of anatase phase, while presence of [PF6] anion causes formation of mixture of anatase and Ti(OH)PO4 phases....
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Verification of selected calculation methods regarding shear strength in beams without web reinforcement
PublicationThe purpose of the article was to compare selected calculation methods regarding shear strength in reinforced concrete beams without web reinforcement. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008, ACI 318-14 and fib Model Code for Concrete Structures 2010. The analysis also consists of authorial methods published in technical literature. Calculations of shear strengths were made based on experimental...
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The use of thermal imaging camera to estimate velocity profiles based on temperature distribution in a free convection boundary layer
PublicationThis work describes an attempt to assess whether the temperature field from a thermal imaging camera can be converted into a velocity field with an accuracy sufficient for qualitative conducting or describing the phenomenon, i.e. when the Navier-Stokes, Fourier-Kirchhoff and continuity equations are mutually coupled. The consequence of this link between temperature fields and velocity is the possibility to formulate the hypothesis...
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Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublicationAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublicationThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Stabilizing forces in trapezoidal sheeting used as a part of the bracing system
PublicationIn the analysis of bracing systems imperfections of the restrained elements should be considered. According to EC3 this effect can be calculated by means of the equivalent stabilizing force, which replaces (in simplified way) initial bow imperfection of the braced element. However, alternative suggestions of the equivalent stabilizing force calculations can be also found in the literature. In this paper segment of the pitched roof...
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Investigation of ecological parameters of a gas turbine combustion chamber with steam injection for the floating production, storage, and offloading vessel
PublicationThe article is dedicated to the investigation of the possibility of using the contact type gas turbine cycle with steam injection into the combustion chamber for the floating production, storage, and offloading vessel in order to increase the specific power and efficiency and reduce emissions of toxic components. A new approach is proposed, associated with the use of the two-stage injection of superheated steam into a gas turbine...
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Prediction of Wastewater Quality at a Wastewater Treatment Plant Inlet Using a System Based on Machine Learning Methods
PublicationOne of the important factors determining the biochemical processes in bioreactors is the quality of the wastewater inflow to the wastewater treatment plant (WWTP). Information on the quality of wastewater, sufficiently in advance, makes it possible to properly select bioreactor settings to obtain optimal process conditions. This paper presents the use of classification models to predict the variability of wastewater quality at...
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Modelling of heat transfer in supercritical pressure recuperators
PublicationIn the paper presented is analysis of convective flow heat transfer at supercritical pressure in channels of heat exchanger working in the thermodynamic cycle. The modelling is based on the division of the flow into three regions, namely the heavy fluid, a two phase flow consisting of the heavy and light fluids and finally the light fluid flow. Modelling is concentrated on the region of simultaneous flow of two fluids divided into...
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Analysis of Validation and Simplification of Timber-Frame Structure Design Stage with PU-Foam Insulation
PublicationThe transition from experimental studies to the realm of numerical simulations is often necessary for further studies, but very difficult at the same time. This is especially the case for extended seismic analysis and earthquake-resistant design. This paper describes an approach to moving from the experimental testing of an elementary part of a wood-frame building structure to a numerical model, with the use of a commercial engineering...