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Wyniki wyszukiwania dla: CFD/CSD CALCULATIONS
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublikacjaThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublikacjaAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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Comparison and Analysis of Service Selection Algorithms
PublikacjaIn Service Oriented Architecture, applications are developed by integration of existing services in order to reduce development cost and time. The approach, however, requires algorithms that select appropriate services out of available, alternative ones. The selection process may consider both optimalization requirements, such as maximalization of performance, and constraint requirements, such minimal security or maximum development...
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Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
PublikacjaA combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublikacjaWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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THE EFFECT OF NOTCH DEPTH ON CTOD VALUES IN FRACTURE TESTS OF STRUCTURAL STEEL ELEMENTS
PublikacjaIn elements of steel structures working at low temperatures, there is a risk of appearance of brittle fracture. This risk is reduced through the use of certified materials having guaranteed strength at a given temperature. A method which is most frequently used to determine brittle fracture toughness is the Charpy impact test, preformed for a given temperature. For offshore structures intended to work in the arctic climat e, the...
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A compartment model of alveolar–capillary oxygen diffusion with ventilation–perfusion gradient and dynamics of air transport through the respiratory tract
PublikacjaThis paper presents a model of alveolar–capillary oxygen diffusion with dynamics of air transport through the respiratory tract. For this purpose electrical model representing the respiratory tract mechanics and differentia equations representing oxygen membrane diffusion are combined. Relevant thermodynamic relations describing the mass of oxygen transported into the human body are proposed as the connection between these models,...
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublikacjaBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Analysis of Modal Parameters Using a Statistical Approach for Condition Monitoring of the Wind Turbine Blade
PublikacjaThe primary objective of the presented paper is the numerical and experimental investigation related to developing a useful diagnostic method, which can be used for determining the site and size of damage in laminated shells of wind turbine blades. The described detection technique is based on the analysis of low frequencies bending vibrations mode shapes of rotor blades. The authors used the commonly applied statistics methods...
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublikacjaWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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THE PROBLEM OF AIRFLOW AROUND BUILDINGS CLUSTERS IN DIFFERENT CONFIGURATIONS
PublikacjaIn the paper, the authors discuss the construction of a model of an exemplary urban layout. Numerical simulation has been performed by means of a commercial software Fluent using two different turbulence models: the popular k-ε realizable one, and the Reynolds Stress Model (RSM), which is still being developed. The former is a 2-equations model, while the latter – is a RSM model – that consists of 7 equations. The studies have...
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A method of Functional Test interval selection with regards to Machinery and Economical aspects
PublikacjaThis paper discusses the problem of choosing the optimal frequency of functional test, including the reliability calculations and production efficiency, but also the effect of company risk management. The proof test as a part of the functional test interval is well described for the process industry. Unfortunately, this situation is not the case for the machinery safety functions with low demand mode. Afterwards, it is presented...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublikacjaIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublikacjaThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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Can sodium 1-alkylsulfonates participate in the sodium dodecyl sulfate micelle formation?
PublikacjaThe aggregation behavior of sodium dodecyl sulfate (SDS) was studied in an aqueous solution in the presence of increasing concentrations of selected sodium 1-alkylsulfonates, namely sodium 1-octanesulfonate, sodium 1-decanesulfonate, and sodium 1-dodecanesufonate. The critical micelle concentration (CMC) of SDS was determined by conductivity and fluorescence intensity measurements. The steady-state fluorescence quenching experiments...
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Biocompatibility and potential functionality of lanthanum-substituted cobalt ferrite spinels
PublikacjaBulk and nanostructurized lanthanum-cobalt spinels have attracted a lot of interest from researchers, due to their unique physical and chemical properties as well as functionalities, which are interesting for biomedical and electronic industries. In this manuscript we show that introducing small lanthanum (La3+) content can tune magnetic, electronic and cytotoxic properties of the CoFe2− xLaxO4 system (x ≤ 0.1). The mechanisms...
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Comparison of traditional district heating with low temperature district heating systems featuring organic Rankine cycle and heat pump
PublikacjaPaper presents a comparison between a traditional district heating system with conventional boilers as a source of heat and electricity purchases from power utilities and a low temperature DH system incorporating the CHP with organic Rankine Cycle providing electricity and local heat pump raising the temperature of the DH fluid to the required temperature in the dwelling, meaning that both heat and electricity are produced within...
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VALUATION OF EMBEDDED OPTIONS IN NON-MARKETABLE CALLABLE BONDS: A NEW NUMERICAL APPROACH
PublikacjaThe issue of how to price options embedded in callable bonds has attracted a lot of interest over the years. The usual bond valuation methods rely on yield curves, risk premium, and other parameters to estimate interest rates used in discounted cash flow calculations. The option to retire the bond is, however, neglected in the standard pricing models, causing a systematic overvaluation of callable bonds. In the event of a decline...
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Ship weather routing optimization with dynamic constraints based on reliable synchronous roll prediction
PublikacjaShip routing process taking into account weather conditions is a constrained multi-objective optimization problem and it should consider various optimization criteria and constraints. Formulation of a stability-related, dynamic route optimization constraint is presented in this paper. One of the key objectives of a cross ocean sailing is finding a compromise between ship safety and economics of operation. This compromise should...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublikacjaIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Analytical Methods for Causality Evaluation of Photonic Materials
PublikacjaWe comprehensively review several general methods and analytical tools used for causality evaluation of photonic materials. Our objective is to call to mind and then formulate, on a mathematically rigorous basis, a set of theorems which can answer the question whether a considered material model is causal or not. For this purpose, a set of various distributional theorems presented in literature is collected as the distributional...
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Joint experimental and theoretical study on low-energy elastic electron scattering by gaseous alkynes: Differential cross sections, shape resonances, and methylation effects
PublikacjaA detailed comparison of experimental and theoretical elastic cross sections for low-energy electron scattering by ethyne, taken earlier in our group by Gauf et al. [Phys. Rev. A 87, 012710 (2013)], and some of its methylated derivatives, propyne, and the isomers 1-butyne and 2-butyne, taken here, are presented. The present differential cross sections were measured at incident electron energies ranging from 1 eV to 30 eV and...
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INVESTIGATION OF THE CHARACTERISTICS OF A LOWEMISSION GAS TURBINE COMBUSTION CHAMBER OPERATING ON A MIXTURE OF NATURAL GAS AND HYDROGEN
PublikacjaT his article is devoted to the investigation of the characteristics of a low-emission gas turbine combustion chamber, which can be used in Floating Production, Storage and Offloading (FPSO) vessels and operates on a mixture of natural gas and hydrogen. A new approach is proposed for modelling the processes of burning out a mixture of natural gas with hydrogen under preliminary mixing conditions in gaseous fuel with an oxidizer...
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Wave Frequency Effects on Damage Imaging in Adhesive Joints Using Lamb Waves and RMS
PublikacjaStructural adhesive joints have numerous applications in many fields of industry. The gradual deterioration of adhesive material over time causes a possibility of unexpected failure and the need for non-destructive testing of existing joints. The Lamb wave propagation method is one of the most promising techniques for the damage identification of such connections. The aim of this study was experimental and numerical research on...
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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublikacjaAn analysis was carried out for different thermodynamic cycles of power plants with air turbines. A new modification of a gas turbine cycle with the combustion chamber at the turbine outlet has been described in the paper. A special air by-pass system of the combustor was applied, and in this way, the efficiency of the turbine cycle was increased by a few points. The proposed cycle equipped with an effective heat exchanger could...
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Influence of effective width of flange on calculation and reinforcement dimensioning of beam of reinforced concrete frame
PublikacjaThe paper analyses the influence of modelling the cross-section of a beam in two-storey reinforced concrete frame of industrial warehouse with dimensions: 18.0 m × 32.0 m using bar elements on the results of bending moments, the value of elastic deflection and the dimensioning of reinforcement due to bending. Six options were considered: a beam as a rectangular section and five T-beam variants with different definitions of effective...
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Dynamic model of nuclear power plant turbine
PublikacjaThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Mechanizm odparowania kropel kondensatu w strefie fali uderzeniowej
PublikacjaSpontaniczna kondensacja pary, zachodząca dla dobrze zaprojektowanych turbin w obrębie ostatniego stopnia części niskoprężnej, jest nierównowagowym przejściem fazowym indukowanym naprężeniowo. Na pierwszy rzut oka wydaje się, że wymiana ciepła, jako taka ma pomijalny udział w mechanizmie napędzającym przemianę. Jednak, jak pokazały prace Bilickiego i Kestina, nierównowaga termodynamiczna uruchamia zjawiska „szybkiej relaksacji”...
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Nowa metoda obliczania rozpływu prądów zwarciowych w przewodach odgromowych linii wysokiego napięcia
PublikacjaReferat przedstawia nowatorską metodę obliczania wartości prądów płynących w przewodach odgromowych w czasie zwarć, pozwalającą na dobór przewodów odgromowych pod względem wytrzymałości cieplnej. Proponowana metoda charakteryzuje się większą dokładnością i większą uniwersalnością niż powszechnie stosowane metody, pozwalając tym samym na dobór przewodów odgromowych z mniejszym ryzykiem niepewności. Prezentowana metoda obliczeniowa...
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Rola GIS w badaniach środowiska morskiego
PublikacjaŚrodowisko morskie nadal pozostaje „białą plamą” z punktu widzenia systemów GIS. Trudno jest znaleźć analogie pomiędzy cyfrowym modelem terenu a danymi batymetrycznymi, ponieważ odzwierciedlają one tylko jedno z możliwych obliczy środowiska morskiego, drugim bardzo ważnym, jest falowanie. Jednakże dopiero informacja wspólna o batymetrii i falowaniu jest naprawdę wartościowa dla ludzi korzystających z morza zawodowo. Mając do dyspozycji...
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Szybkie uziemniki do ograniczania skutków zwarć łukowych w okrętowych rozdzielnicach SN
PublikacjaW artykule scharakteryzowano moc i napięcie łuku, jak również przedstawiono model termodynamiczny służący do obliczania ciśnienia i temperatury gazów w otoczeniu łuku zwarciowego. Przedstawiono przykładowy układ elektrowni okrętowej i zasilania najważniejszych odbiorników na statku do przewozu gazu ziemnego w stanie ciekłym. Na podstawie parametrów prądnic i silników odbiorników zasilanych z rozdzielnicy głównej obliczono prądy...
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Wpływ zmian dopuszczalnych wartości parametrów geometrycznych i kinematycznych na podatność modernizacyjną układów torowych
PublikacjaPodatnością modernizacyjną nazywamy stopień przystosowania analizowanego odcinka linii kolejowej do zmiany prędkości eksploatacyjnej. Skala możliwych zmian prędkości (w sensie jej zwiększenia) jest wypadkową istniejącego układu geometrycznego linii w planie, ograniczeń lokalizacyjnych oraz dopuszczalnych wartości parametrów geometrycznych i kinematycznych. Jakiekolwiek zmiany tych ostatnich wpływają bezpośrednio na obliczenie elementarnych...
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ADAPTATION OF ENGINEERING FEA-BASED ALGORITHMS TO LCF FAILURE AND MATERIAL DATA PREDICTION IN OFFSHORE DESIGN
PublikacjaThere is an ever growing industrial demand for quantitative assessment of fatigue endurance of critical structural details. Although FEA-based calculations have become a standard in engineering design, problems involving the Low-To-Medium cycle range (101-104) remain challenging. This paper presents an attempt to optimally choose material data, meshing density and other algorithm settings in the context of recent design of the...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe 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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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublikacjaImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublikacjaIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Performance Characteristics of a Micro-Turbine
PublikacjaIn the paper a design of a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of particular experimental investigations and numerical calculations are shown, followed by conclusions. The co-generative micro-power plant with the HFE7100 as a working medium was designed and built for experimental investigations. The values of the main cycle parameters were as follows:heat output:...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Performance Characteristics of a Micro-turbine, International
Publikacja. In the paper a design of a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of particular experimental investigations and numerical calculations are shown, followed by conclusions. The co-generative micro-power plant with the HFE7100 as a working medium was designed and built for experimental investigations. The values of the main cycle parameters were as follows:- heat...
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Damage of a post-tensioned concrete bridge – Unwanted cracks of the girders
PublikacjaThe cracking of a post-tensioned T-beam superstructure, which was built using the incremental launching method, is analyzed in the paper. The problem is studied in detail, as specific damage was observed in the form of longitudinal cracks, especially in the mid-height zone of the girder at the interface of two assembly sections. The paper is a case study. A detailed inspection is done and non-destructive testing results of the...
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A Simplified SVPWM Technique for Five-leg Inverter with Dual Three-phase Output
PublikacjaThis 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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Curing epoxy with ethylenediaminetetraacetic acid (EDTA) surface-functionalized Co Fe3-O4 magnetic nanoparticles
PublikacjaIn 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
PublikacjaRuthenium(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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Experimental ORC micro-power plant for CHP application Part B: Radial and Multi-stage axial turbines
PublikacjaThe co-generative micro-power plant with the HFE7100 applied as a working medium was designed and built for experimental investigations. Special attention is paid to a micro-turbine which was built and tested in two variants: a radial turbine and an axial turbine. A concept of a radial turbine with 2 centripetal and 2 centrifugal stages is shown. This prototype was equipped with an aerostatic gas bearing and, alternatively, with...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublikacjaOsmolytes, 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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Numerical analysis of elastic wave propagation in unbounded structures
PublikacjaThe 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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Superconductivity in Metal-Rich Chalcogenide Ta2Se
PublikacjaThe 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...