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Search results for: ADME/TOX CALCULATIONS
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Numerical analysis of elastic wave propagation in unbounded structures
PublicationThe main objective of this paper is to show the effectiveness and usefulness of the concept of an absorbing layer with increasing damping (ALID) in numerical investigations of elastic wave propagation in unbounded engineering structures. This has been achieved by the authors by a careful investigation of three different types of structures characterised by gradually increasing geometrical and mathematical description complexities....
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A Simplified SVPWM Technique for Five-leg Inverter with Dual Three-phase Output
PublicationThis article proposes a simplified space vector pulse-width modulation (SVPWM) technique five-leg inverter with dual three-phase output. An idea to fed the dual tree-phase machine by the multiphase voltage source inverters (VSIs) is not new. Dual- and multi-motor drive systems are widely used in the industry applications. The most popular fields are: electric vehicles (EVs) and traction systems. Moreover, the specific characteristic...
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COMPARISON OF INVESTMENT PERFORMANCE MEASURES USING THE EXAMPLE OF SELECTED STOCK EXCHANGES
PublicationIn the following paper, the main objective is to examine whether the selection of the performance measure influences the evaluation of individual investments and the performance rankings generated on that basis. This study presents the values of 16 performance indicators along with their detailed descriptions. All calculations were made using the R program, and the source code can be found at the end of the article. Nine selected...
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Pre-swirl energy saving device in marine application
PublicationThis paper covers topics of energy saving device (ESD) with application to marine propulsors. The form of ESD, considered in this paper, consists of fixed lifting foils mounted in front of the screw propeller (the pre-swirl stator/guide vanes). An algorithm for designing propulsion systems, consisting of guide vanes and screw propeller, is presented. The proposed method relies on hybrid lifting line (guide vanes)-lifting surface...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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The effect of reduced pressure on carbon dioxide flow boiling heat transfer in minichannels
Publication. In the paper presented are the results of the study on the effect of reduced pressure on flow boiling heat transfer data in minichannels as well as conventional ones. That effect renders that most of heat transfer correlations fail to return appropriate results of predictions. Mostly they have been developed for the reduced pressures from the range 0.1-0.3. The special correction has been postulated to the in-house model of flow...
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Binary Mixtures of Selected Bisphenols in the Environment: Their Toxicity in Relationship to Individual Constituents
PublicationBisphenol A (BPA) is one of the most popular and commonly used plasticizer in the industry. Over the past decade, new chemicals that belong to the bisphenol group have increasingly been used in industrial applications as alternatives to BPA. Nevertheless, information on the combined effects of bisphenol (BP) analogues is insufficient. Therefore, our current study aimed to find the biological response modulations induced by the...
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Curing epoxy with ethylenediaminetetraacetic acid (EDTA) surface-functionalized Co Fe3-O4 magnetic nanoparticles
PublicationIn this work, the bulk and surface composition of Fe3O4 supermagnetic nanoparticles were modified for efficient epoxy curing. The bare, ethylenediaminetetraacetic acid (EDTA) capped, and cobalt (Co)-doped EDTA capped Fe3O4 nanoparticles were synthesized electrochemically. The crystalline structure and phase information, surface capping, morphology and magnetization behavior of nanoparticles were studied by X-Ray diffraction (XRD),...
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Anticancer and antimicrobial properties of novel η6-p-cymene ruthenium(ii) complexes containing a N,S-type ligand, their structural and theoretical characterization
PublicationRuthenium(II) complexes are lately of great scientific interest due to their chemotherapeutic potential asanticancer and antimicrobial agents. Here we present the synthesis of new pyrazole carbothioamidederivatives and their four arene–ruthenium complexes. The title compounds were characterized with theapplication of IR, NMR, mass spectrometry, elemental analysis and X-ray diffraction. Additionally, for newcomplexes DFT calculations...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Structural and physical characterization of NpPt2In7
PublicationA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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In situ study of a composition of outlet gases from biogas fuelled Solid Oxide Fuel Cell performed by the Fourier Transform Infrared Spectroscopy
PublicationThe purpose of this study was to develop a method and software based on the Fourier Transform Infrared Spectroscopy for the in-situ, quantitative analysis of the composition of outlet gases from Solid Oxide Fuel Cell (SOFC). The calibration procedure performed at the beginning of the experiment indicated a polynomial dependence between the concentration of a calibrating gas (CO, CO2, CH4) and the corresponding integrated absorbance in...
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Superconductivity in Metal-Rich Chalcogenide Ta2Se
PublicationThe metal–metal bond in metal-rich chalcogenide is known to exhibit various structures and interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered tetragonal structure with space group P4/nmm (No. 129; Pearson symbol tP6). Each unit cell consists of four layers of body-centered close-packing Ta atoms sandwiched between two square nets of Se atoms, forming...
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Nondestructive Testing of the Miter Gates Using Various Measurement Methods
PublicationWhen any problems related to civil engineering structures appear, identifying the issue through the usage of only one measuring method is difficult. Therefore, comprehensive tests are required to identify the main source. The strains and displacement measurements, as well as modal identification, are widely used in the nondestructive testing of structures. However, measurements are usually carried out at several points and confirm...
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DESIGN ANALYSIS OF HYBRID GAS TURBINE - FUEL CELL POWER PLANT IN STATIONARY AND MARINE APPLICATIONS
PublicationThe paper concerns design analysis of a hybrid gas turbine power plant with a fuel cell (stack). The aim of this work was to find the most favorable variant of the medium capacity (approximately 50 MW) hybrid system. In the article, computational analysis of two variants of such a system was carried out. The analysis let to calculate capacity, efficiency of both variants and other parameters like flu gas temperature. The paper...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublicationAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublicationPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Torque capacity of multidisc wet clutch with reference to friction occurrence on its spline connections
PublicationIn this article developed mathematical model that includes friction occurrence on spline connections is presented. The work also contains results of experimental research on torque capacity of multidisc wet clutch. These results are expressed as a function of contact pressure for different number of friction surfaces. Due to increased interest in research concerning multidisc wet clutches it is essential to determine impact of...
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Tensile validation tests with failure criteria comparison for various GFRP laminates
PublicationThe paper studies the mechanical properties of glass fibre reinforced polymers (GFRP) with various types and orientation of reinforcement. Analyzed specimens manufactured in the infusion process are made of polymer vinyl ester resin reinforced with glass fibres. Several samples were examined containing different plies and various fibres orientation [0, 90] or [+45, –45]. To assess the mechanical parameters of laminates, a series...
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Optimization of Train Energy Cooperation Using Scheduled Service Time Reserve
PublicationThe main aim of the paper was to develop an innovative approach to the preliminary estimation possibility of train energy cooperation based on data from timetables, without traction calculations. The article points out the need to strive for sustainable and environmentally friendly transport. It was pointed out that rail transport using electric traction is one of the more ecological branches of transport. It also offers a number...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublicationThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublicationThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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A Tutorial on AGREEprep an Analytical Greenness Metric for Sample Preparation
PublicationSample preparation is a key step in the analytical procedure and a critical component for achieving analytical greenness. AGREEprep is the first metric intended for evaluating the environmental impact of sample preparation methods. The approach consists of ten steps of assessment that correspond to the ten principles of green sample preparation and uses a user-friendly open-source software to calculate and visualize the results....
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About Unusual Diffraction and Thermal Self-Action of Magnetosonic Beam
PublicationThe dynamics of slightly diverging two-dimensional beams whose direction forms a constant angle θ with the equilibrium straight magnetic strength is considered. The approximate dispersion relations and corresponding links which specify hydrodynamic perturbations in confined beams are derived. The study is dedicated to the diffraction of a magnetosonic beam and nonlinear thermal self-action of a beam in a thermoconducting gaseous plasma....
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublicationNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Numerical Analysis of Turbulent Flow over a Backward-facing Step in an Open Channel
PublicationComputational examinations of the flow field in an open channel having a single Backward--Facing Step (BFS) with a constant water depth of 1.5 m were performed. The effects of the expansion ratio, and the flow velocity along the reattachment length, were investigated by employing two different expansion ratios of 1.5 and 2, and eight various flow velocities of 0.5, 1, 2, 3, 4, 5, 7.5 and 10 m/sec in the Computational Fluid Dynamic...
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Numerical Analysis of Seismic Pounding between Adjacent Buildings Accounting for SSI
PublicationThe structural pounding caused by an earthquake may damage structures and lead to their collapse. This study is focused on the pounding between two adjacent asymmetric structures with different dynamic properties resting on the surface of an elastic half-space. An exploration of the relationship between the effects of the seismic analysis with the impact response to the torsional pounding between adjacent buildings under different...
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Non-uniqueness of fracture parameter choice in simulations of concrete cracking at mesoscale level
PublicationIn the paper a non-uniqueness of fracture parameter choice in simulations of cracking process in plain concrete specimens at mesoscale level under monotonic static loading is analysed. The Finite Element Method is used, where cracks are defined in a discrete way using interface cohesive elements with nonlinear material law including softening. The concrete mesostructure (such as: cement matrix, air voids, aggregates, and Interfacial...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Wyznaczanie współczynnika przejmowania ciepła podczas wrzenia w przepływie dwutlenku węgla (Prediction of flow boling heat transfer coefficient for carbon dioxide in minichannels)
PublicationW pracy przedstawiono wyniki obliczeń uzyskane za pomocą własnego modelu półemirycznego dla wybranych danych eksperymentalnych dla wrzenia w przepływie dwutlenku węgla. Metoda obliczeniowa została zweryfikowana z danymi eksperymentalnymi Docoulombiera i innych (2011) oraz Mastrullo i innych (2009). Badania eksperymentalne dotyczą pełnego zakresu zmienności stopnia suchości oraz zakresu prędkości masowej G=200-1200 kg/m2s. rozwijany...
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Uczenie maszynowe do samoorganizacji systemów rozproszonych w zastosowaniach gospodarczych
PublicationW pracy omówiono uczenie maszynowe do samoorganizacji systemów rozproszonych w zastosowaniach gospodarczych ze szczególnym uwzględnieniem sieci neuronowych do predykcji finansowych oraz szacowania ratingu przedsiębiorstw. Oprócz sieci neuronowych, istotną rolę w przygotowaniu i testowaniu informatycznych systemów finansowych może pełnić programowanie genetyczne. Z tego powodu omówiono uczenie maszynowe w aplikacjach konstruowanych...
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Forced degradation studies of ivabradine and in silico toxicology predictions for its new designated impurities
PublicationAll activities should aim to eliminate genotoxic impurities and/or protect the API againstdegradation. There is a necessity to monitor impurities from all classification groups,hence ivabradine forced degradation studies were performed. Ivabradine was provedto be quite durable active substance, but still new and with insufficient stability data.Increased temperature, acid, base, oxidation reagents and...
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Influence of the notch rounding radius on estimating the elastic notch stress concentration factor in a laser welded tee joint
PublicationIn recent years an increased interest of industry in sandwich-type metal structures can be observed. These structures consist of thin plates of 2.5 mm in thickness separated by stiffeners of different shapes and forms. Welds joining the plates and stiffeners are made on the outer side of the plates using laser welding technique. A locally focused source of heat causes the plate to melt creating a very narrow and elongated joint....
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Potential reduction of traffic noise by the means of increased fleet of electric vehicles using a combination of low-noise tyres and low-noise road surfaces
PublicationIn the future, the number of zero-emission vehicles like electric and plug-in hybrid vehicles (in electric mode) is expected to be a substantial part of the vehicle fleet. In Norway, such vehicles already account for approximately 20 % of all new cars sold. Since these vehicles emit negligible noise related to the power-train, the tyre/road noise is the dominating noise source. In the LEO project, tyres designed for such cars have...
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Processing of point cloud data retrieved from terrestrial laser scanning for structural modeling by Finite Element Method
PublicationFinite Element Method is one most popular contemporary method of strength analysis. The method is an advanced method for solving differential equations, based on discretization, which means that area is divided into finite elements. Each finite element has a solution of the equation approximated by specific functions and performing the actual calculations only for nodes of this division. Finite Element Method is widely used in...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Mechanical and structural investigations of wings of selected insect species
PublicationThis paper presents research and measurements leading to obtaining the Young’s modulus of wing bearing structures of selected insect species. A small testing machine intended for three-point bending and equipped with instruments registering low forces was constructed for the needs of the experiment. The machine was used to perform numerous bending tests of wings of three species of insects (obtained from a breeding farm): Attacus...
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Experimental investigation of joint with positive eccentricity in CFS truss
PublicationDue to technological restrictions, in the case of trusses made of CFS open cross-sections, positive eccentricities in the truss joints have become very frequent. Therefore studies concerning the load-bearing capacity of truss joints with positive eccentricity were undertaken. It was assumed that the resistance of cold-formed steel (CFS) open cross-section truss joints located on compression chords and with positive eccentricity...
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Degradation of Kinematic PPP of GNSS Stations in Central Europe Caused by Medium-Scale Traveling Ionospheric Disturbances During the St. Patrick’s Day 2015 Geomagnetic Storm
PublicationIn solar cycle 24, the strongest geomagnetic storm took place on March 17, 2015, when the geomagnetic activity index was as high as -223 nT. To verify the impact that the storm had on the Global Navigation Satellite System (GNSS)’s positioning accuracy and precision, we used 30-s observations from 15 reference stations located in Central Europe. For each of them, we applied kinematic precise point positioning (PPP) using gLAB software...
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublicationWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Comparative analysis of thermodynamic cycles of selected nuclear ship power plants with high-temperature helium-cooled nuclear reactor
PublicationThis paper presents a comparative analysis of thermodynamic cycles of two ship power plant systems with a high-temperature helium- cooled nuclear reactor. The first of them is a gas system with recuperator , in which classical gas chamber is substituted for a HTGR reactor (High Temperature Gas-cooled Reactor) . The second of the considered cycles is a combined gas-steam system where working medium flux from gas turbine outlet...
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Modelling the time-dependent behaviour of soft soils
PublicationTime-dependence of soft soils has already been thoroughly investigated. The knowledge on creep and relaxation phenomena is generally available in the literature. However, it is still rarely applied in practice. Regarding the organic soils, geotechnical engineers mostly base their calculations on the simple assumptions. Yet, as presented within this paper, the rate-dependent behaviour of soft soils is a very special and important...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublicationThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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Analysis of IMS/NGN Call Processing Performance Using Phase-Type Distributions Based on Experimental Histograms
PublicationThe paper describes our further research done with the proposed analytical and simulation traffic models of the Next Generation Network (NGN), which is standardized for delivering multimedia services with strict quality and includes elements of the IP Multimedia Subsystem (IMS). The aim of our models of a single IMS/NGN domain is to evaluate two standardized call processing performance parameters, which appropriate values are very...
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An Experimental and Numerical Analysis of Water Hammer Phenomenon in Slurries
PublicationThe analysis of slurry transportation in pressure pipelines is important both from practical and theoretical point of view. Due to the nature of the medium, the number of problems arising in the course of design, operation, measurements and mathematical modeling is much higher compared to the cases where the flowing liquid is homogeneous. The equations describing the flow are more complex, and higher number of the parameters is...
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The reduction of auxiliaries power demand: The challenge for electromobility in public transportation
PublicationAn important role in the consumption of electric energy in urban transport are non-traction needs (auxiliaries), the main part of which is heating and air condition (HVAC). Auxiliaries are responsible for almost half of total energy consumption (normal weather conditions) and in the winter (or hot summer) it reaches up to 70% in daily scale. The reduction of energy used for non-traction needs is currently the main challenge related...