Wyniki wyszukiwania dla: electronic transition dipole moment function
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Electrochemical impedance spectroscopy measurements - conductivity vs. temperature and conductivity vs. oxygen partial pressure - BaCe0.6Zr0.2Y0.1Tb0.1O3-δ
Dane BadawczeThe dataset consists of two main catalogs consisting of measurement data: of the electrical conductivity of the BaCe0.6Zr0.2Y0.1Tb0.1O3-δ (BCZYTb) sample as a function of temperature and of the electrical conductivity as a function of oxygen partial pressure (pO2). Measurements as a function of temperature were carried out in dry and wet air (pH2O ~...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublikacjaThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Revisiting Toroidal Dipolar Moment in Planar Metamaterial
PublikacjaThis article revisits the electric, magnetic, and toroidal dipolar moments in the metamaterial structure and presents the flatland design for generating a toroidal dipolar response for the electromagnetic plane wave at normal incidence. Based on the numerical analysis of the surface current, the electric field, the magnetic field, and the quantitative analysis of scattered power supported by the electromagnetic multipole theory,...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Supramolecular junctions of the PDA tetramers
Dane BadawczeIn this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the...
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Structure and optical parameters of Eu doped tellurium oxide thin films prepared by reactive magnetron sputtering method
PublikacjaIn this work the structural properties and photoluminescence of tellurium dioxide thin films doped by europium were described. Thin films were deposited by magnetron sputtering method and simultaneously heated at 200 °C. Presence of Eu ions and their valence states was confirmed by X-ray photoemission spectroscopy measurements. The structure of the films as well as the influence of europium dopant on crystalline structure of the...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Pressure drop related to flow maldistribution in a model minichannel plate heat exchanger
PublikacjaThe paper describes the issues related to the pressure drop that accompanies the phenomenon of maldistribution of working fluid between the channels of a model minichannel plate heat exchanger. The research concerns a single exchanger's plate containing 51 (in every geometry) parallel rectangular minichannels of hydraulic diameters 461 µm, 571 µm, 750 µm and 823 µm. In addition, the more complex geometry has been investigated,...
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Detailed investigation of the phase transition inKxP4W8O32and experimental arguments for a charge density wave due to hidden nesting
PublikacjaDetailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Dane BadawczeThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublikacjaIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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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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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublikacjaWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublikacjaIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Ferromagnetism in Pr-rich binary Pr7Ru3 intermetallic compound
PublikacjaWe present the synthesis and experimental characterization of the binary intermetallic compound Pr7Ru3. The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr7Ru3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1)...
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Growth and Isolation of Large Area Boron‐Doped Nanocrystalline Diamond Sheets: A Route toward Diamond‐on‐Graphene Heterojunction
PublikacjaMany material device applications would benefit from thin diamond coatings, but current growth techniques, such as chemical vapor deposition (CVD) or atomic layer deposition require high substrate and gas‐phase temperatures that would destroy the device being coated. The development of freestanding, thin boron‐doped diamond nanosheets grown on tantalum foil substrates via microwave plasma‐assisted CVD is reported. These diamond...
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Second-order Stark effect and polarizability of a relativistic two-dimensional hydrogenlike atom in the ground state
PublikacjaThe second-order Stark effect for a planar Dirac one-electron atom in the ground state is analyzed within the framework of the Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian series expansion of the generalized Dirac-Coulomb Green's function. A closed-form analytical expression for the static dipole polarizability of that system is found. The formula involves the generalized hypergeometric function ${}_{3}F_{2}$...
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Simulation of signal acquisition from a rotary flowmeter
Dane BadawczeThe dataset contains results of simulation measuring the flow of homogeneous substances by rotational flow meter: a moment of impulse at the output of flow meter, time between successive pulses, number of pulses counted from standard generator and relative error of measurement.
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The use of Acoustic Emission to identification damages bearings the main and crank engines about the automatic ignition
PublikacjaThe article describes the laboratory tests, which make the first stage of the study concerning the use of the AE method to determine the technical state of the slide bearings in engines with self-ignition. The aim of the present tests was to compare the recorded signals in relation to the technical state of the material of the bearing bush and to check the possibility of using the AE method in determining the transition moment...
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Solving the Problem of Dynamic Adaptability of Artificial Intelligence Systems that Control Dynamic Technical Objects
PublikacjaThis paper investigates the increase in the response speed and stability of artificial intelligence systems that control dynamic technical objects. The problem of calculating the optimal time of switching an artificial intelligence system between software classes by the criterion of the rigidity degree of the model of a control object is considered. The solution of this problem is proposed for the general case of the control object...
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The Concept of Using the Decision-Robustness Function in Integrated Navigation Systems
PublikacjaThe diversity and non-uniformity of the positioning systems available in maritime navigation systems often impede the watchkeeping officer in the selection of the appropriate positioning system, in particular, in restricted basins. Thus, it is necessary to introduce a mathematical apparatus to suggest, in an automated manner, which of the available systems should be used at the given moment of a sea trip. Proper selection of the...
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Analysis of balancing of four stroke V6 engines
PublikacjaAnalysis of balance of V6 engines with a common-pin crankshaft depending on a cylinder bank angle and the crank radius to connecting rod length ratios , based on the relations derived, is presented in the paper. The bank angles providing the lowest moment of inertia forces in reciprocating motion, for selected values, were determined. The position of the plane of the main counterweights in order to maximum balance of the moment...
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Monitoring of Odour Nuisance from Landfill Using Electronic Nose
PublikacjaThe paper presents the results of investigation on classification of atmospheric air samples collected in a vicinity of municipal landfill with respect to their odour nuisance. The research was conducted using a prototype of electronic nose instrument and a commercial electronic nose of Fast/Flash GC type –HERACLES II. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co.. Classification of the air samples...
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A Diagnostic Method Based on Deflection Analysis for Monitoring Post-elastic Response of Beams
PublikacjaA non-destructive diagnostic method based on deflection analysis for monitoring the post-elastic response of beams was developed, and a diagnostic indicator was proposed. The indicator was defined as the second moment of the normalised curvature function about the mid-span, where the curvature was computed from the normalised deflection function. Elastic reference values of the indicator were computed for simply supported beams...
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Comparison of Quality Evaluation of Agricultural Distillates Using Prototype of Electronic Nose and Fast/Flash GC
PublikacjaThe paper presents the results of investigation on quality evaluation of agricultural distillates using a prototype of electronic nose instrument and a commercial electronic nose of Fast/Flash GC type – HERACLES II. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co.. In case of the prototype volatile fraction of the agricultural distillate was prepared via barbotage process. HERACLES II analysed the...
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Comparison of different types of electronic nose instruments for evaluation of odour nuisance from landfill
PublikacjaThe paper presents and compares the results of investigation on classification of atmospheric air samples collected in a vicinity of municipal landfill with respect to their odour nuisance. The research was conducted using a prototype of electronic nose instrument and a commercial electronic nose of Fast/Flash GC type – HERACLES II. The prototype was equipped with six semiconductor sensors of TGS type. Classification of the air...
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Superconductivity of Ta-Hf and Ta-Zr alloys: Potential alloys for use in superconducting devices
PublikacjaThe electronic properties relevant to superconductivity are reported for bulk Ta-Hf and Ta-Zr body centered cubic alloys, in a large part to determine whether their properties are suitable for potential use in superconducting qbits. The body centered cubic unit cell sizes increase with increasing alloying. The results of magnetic susceptibility, electrical resistivity, and heat capacity characterization are reported. While elemental...
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Comparison of Evaluation of Air Odour Quality in Vicinity of Petroleum Plant Using a Prototype of Electronic Nose Instrument and Fast GC Technique
PublikacjaThe paper presents the results of investigation on classification of the ambient air samples collected in a vicinity of the LOTOS Group S.A. petroleum plant with respect to odour. The investigations were carried out with an electronic nose prototype and a commercial electronic nose of Fast GC-type – HERACLES II. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co. and a photoionization sensor of PID-type....
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Enhanced Mobility and Large Linear Nonsaturating Magnetoresistance in the Magnetically Ordered States of TmNiC2
PublikacjaWe have studied the magnetic, magnetotransport, and galvanomagnetic properties of TmNiC2. We find that the antiferromagnetic and field induced metamagnetic and ferromagnetic orderings do not suppress the charge density wave. The persistence of Fermi surface pockets, open as a result of imperfect nesting accompanying the Peierls transition, results in an electronic carriers mobility of the order of 4 × 103 cm2 V−1 s−1 in ferromagnetic...
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237Np Mössbauer effect study on NpFeAsO
PublikacjaWe report 237Np Mössbauer measurements on NpFeAsO. The Np atoms were found to occupy only one crystallographic site. The value of the isomer shift (δ ∼ 9.1 mm s−1 versus NpAl2) indicates a 5f4 electronic configuration (Np3+ ions). The magnetic ordering of the Np sublattice below 60 K is established and the saturated ordered magnetic moment is determined to be 1.73μB at 3.6 K. The unique set of hyperfine parameters exclude a modulated...
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Rapid dimension scaling of triple-band antennas by means of inverse surrogate modeling
PublikacjaGeometry scaling of antennas, i.e., finding optimum dimensions of the structure for given operating conditions and material parameters is an important yet challenging problem. In this paper, we discuss fast dimension scaling of triple-band antennas with respect to operating frequencies. We adopt the inverse surrogate modeling approach where the surrogate model is a function of the three operating frequencies of the antenna and...
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Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
PublikacjaThe electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...
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Optymalizacja długości krzywych przejściowych przy budowie i modernizacji linii kolejowych
PublikacjaW drogach szynowych przy obliczaniu długości krzywych przejściowych analizowane są jedynie warunki na ich długość minimalną. Odmienna sytuacja występuje przy projektowaniu dróg, gdzie rozpatrywane są też warunki na długość maksymalną. Spośród nich szczególną rangę ma warunek poprawności geometrycznej układu. W artykule zawarto jego adaptację do specyfiki trasy kolejowej. Sformułowano cel optymalizacji przy obliczaniu długości krzywej...
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Tunable Dielectric Switching of (Quinuclidinium)[MnCl4] Hybrid Compounds
PublikacjaInorganic−organic hybrid QMnCl (Q = quinuclidinium) crystals were synthesized and characterized. The X-ray and variable-temperature IR/Raman analysis demonstrate that the crystals undergo a reversible structural phase transition, which originates from an order−disorder process and is related to the dynamics of the organic Q cation. Dielectric function measurements disclose a switchability between low (“OFF”) and high (“ON”) dielectric...
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Quality evaluation of agricultural distillates using different types of electronic noses
PublikacjaThe paper presents the results of investigation on quality evaluation of agricultural distillates using a prototype of electronic nose instrument and a commercial electronic nose of Fast/Flash GC type – HERACLES II. The prototype was equipped with TGS type semiconductor sensors. HERACLES II included two chromatographic columns with different polarity of stationary phase and two FID detectors. In case of the prototype volatile fraction...
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Reduced-cost surrogate modeling of input characteristics and design optimization of dual-band antennas using response features
PublikacjaIn this article, a procedure for low-cost surrogate modeling of input characteristics of dual-band antennas has been discussed. The number of training data required for construction of an accurate model has been reduced by representing the antenna reflection response to the level of suitably defined feature points. The points are allocated to capture the critical features of the reflection characteristic, such as the frequencies...
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublikacjaWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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Magnetoelectric, spectroscopic, optical and elastic properties of Co-doped BaTiO3 ceramics
Publikacjahe BaTiO3 perovskite is widely used in the electronic technology due to its dielectric, piezoelectric and ferroelectric properties and is a well-known base for obtaining a promising multifunctional material. In this paper we report the extensive studies on the Co-doped BaTiO3 ceramics for the wide range cobalt content. Full structural characterization of studied samples in a 20–450 K range was provided. The results of research...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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On the electronic structure of methyl butyrate and methyl valerate
PublikacjaWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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MgPdSb─An Electron-Deficient Half-Heusler Phase
PublikacjaThe half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron-deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F4̅3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 Å for MgPdSb and MgPd1.25Sb,...
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Two-photon double ionization of atoms in attosecond x-ray radiation fields
PublikacjaWe consider two-photon double ionization of helium with 100, 200, and 400 eV excess energy for the two ejected electrons, corresponding to photon energies of 89.5, 139.5, and 239.5 eV, respectively. We focus on the case of ultrashort pulses (two oscillations of the field) and develop an approach to calculate the two-photon transition matrix elements within the lowest order of the time-dependent perturbation theory. One of the...
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An idea of an approach to self-testing of mixed signal systems based on a quadratic function stimulation
PublikacjaA new approach to self-testing of the analog parts of mixed-signal electronic systems controlled by microcontrollers equipped with an ADC and a DAC is presented. It is based on a BIST and a new fault diagnosis method. A novelty is the use of the DAC as a component of the BIST, allowing to generate a stimulating signal with a quadratic function shape. It contributes to a better extraction of information about the state of the circuit...
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Crystal structure and physical properties of new Ca2TGe3 (T = Pd and Pt) germanides
PublikacjaThe crystallographic, electronic transport and thermal properties of Ca2PdGe3 and Ca2PtGe3 are reported. The compounds crystalize in an ordered variant of the AlB2 crystal structure, in space group P6/mmm, with the lattice parameters a = 8.4876(4) Å/8.4503(5) Å and c = 4.1911(3) Å/4.2302(3) Å for Ca2PdGe3 and Ca2PtGe3, respectively. The resistivity data exhibit metallic behavior with residual-resistivity-ratios (RRR) of 13 for...
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ENHANCED EVAPORATION OF THE DROPLETS OF CONDENSATE IN THE ASYMMETRICAL SHOCK WAVE ZONE
PublikacjaIn the low-pressure part of steam turbine, the state path usually crosses the saturation line in penultimate stages [4,5]. The formation and evolution of these droplets lower the performance of the wet stages of the turbines, and their effects on the efficiency are collectively known as wetness losses [4]. Nowadays, due to work of steam turbines at partial load, process of homogeneous and heterogeneous condensation still is current....
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An asymmetrical λ-foot of condensing steam flow in the IMP PAN nozzle
PublikacjaIn the present paper we have focused on the precise prediction of the spontaneous condensation phenomena in wet steam flow. Novelty of our approach lies on modelling both the moment of initiation of a phase transition, as well as the moment of its reverse progress - called here re-vaporization of the condensate phase. The practical issue is to elaborate of a model of spontaneous condensation/vaporization of water steam flow...
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Influence of pitting corrosion on fatigue and corrosion fatigue of ship and offshore structures. Part II: Load - pit crack interaction
PublikacjaIn the paper has been discussed influence of stresses on general corrosion rate and corrosion pit nucleation and growth rate, whose presence has been questioned by some authors but accepted by most of them. Influence of pit walls roughness on fatigue life of a plate suffering pit corrosion and presence of so called "non damaging" pits which never lead to initiation of fatigue crack, has been presented. Possibility of prediction...