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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Optical and structural properties of polycrystalline CVD diamond films grown on fused silica optical fibres pre-treated by high-power sonication seeding
PublicationIn this paper, the growth of polycrystalline chemical vapour deposition (CVD) diamond thin films on fused silica optical fibres has been investigated. The research results show that the effective substrate seeding process can lower defect nucleation, and it simultaneously increases surface encapsulation. However, the growth process on glass requires high seeding density. The effects of suspension type and ultrasonic power were...
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Catalytic impact of alloyed Al on the corrosion behavior of Co50Ni23Ga26Al1.0 magnetic shape memory alloy and catalysis applications for efficient electrochemical H2 generation
PublicationThe electrochemical and corrosion behaviour of Co50Ni23Ga27-xAlx (x = 0 and 1.0 wt%) magnetic shape memory alloys (MSMAs) was studied in 0.5 M NaCl solutions using various electrochemical techniques. Results showed remarkable activation of the tested MSMA toward pitting corrosion upon alloying it with Al. XPS examination confirmed the activation influence of alloyed Al. It proved that the presence of Al in the alloy's matrix weakens...
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Exploring hydrogen energy systems: A comprehensive review of technologies, applications, prevailing trends, and associated challenges
PublicationExploring hydrogen energy and its associated technologies is a pivotal pathway towards achieving carbon neutrality. This article comprehensively reviews hydrogen production technologies, storage technologies, and end-use applications of hydrogen, based on the input energy source, operating conditions, conversion efficiency, energy density, and unit investment cost. The review also highlights the advantages, disadvantages, and technological readiness...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublicationTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Spatial aspects of urban air quality management: Estimating the impact of micro-scale urban form on pollution dispersion
PublicationUrban planning and design solutions affect urban ventilation conditions, thus mitigating the effects of atmospheric pollution. However, these findings are not being implemented in the planning practice to a sufficient extent, partly due to the lack of specific guidelines. Moreover, many urban air quality monitoring (AQM) sites have low represnentativeness and thus do not provide comprehensive data for effective urban air pollution control...
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Wpływ wybranych parametrów środowiska na przebieg degradacji rur okładzinowych ze stali P110
PublicationMateriały używane na orurowanie odwiertów w poszukiwaniu i wydobyciu ropy i gazu poddawane są niekorzystnym warunkom eksploatacji takich jak: podwyższona temperatura, wysokie ciśnienie, turbulentny przepływ korozyjnych cieczy z zawieszonymi cząstkami stałymi. Jednym z gatunków stali używanych do produkcji rur okładzinowych jest stal P110 (za normą API 5CT) będąca stalą średnio-węglową, niskostopową o wysokiej wytrzymałości. Celem...
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Probabilistic sensitivity of limit states of structures : The Monte Carlo simulation
PublicationThe main issue of the paper is the probabilistic sensitivity of the limit states of structures with respect to selected input design variables. Attempt to the problem is done by the dedicated Monte Carlo simulation procedure. Basic design variables are random variables of given probability distributions, presented in the form of random numbers. Uni-parametrical increment of the dominant basic variable (basic variables) is done,...
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Analogue GPS repeater
PublicationThis article concerns the problem of difficulty in correct indoor Global Positioning System (GPS) signals reception due to attenuation. Radio signal repeaters are proposed as means to solve this problem. Firstly, the GPS signal characteristics are described, emphasizing their low power in the point of reception. In the second part, various applications of GPS signal repeater, where indoor GPS signals reception is required, are...
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Inseparability criteria based on matrices of moments
PublicationInseparability criteria for continuous and discrete bipartite quantum states based on moments of annihilationand creation operators are studied by developing the idea of Shchukin-Vogel criterion Phys. Rev. Lett. 95,230502 2005. If a state is separable, then the corresponding matrix of moments is separable too. Thus, wederive generalized criteria based on the separability properties of the matrix of moments. In particular, acriterion...
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublicationSome molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Fabrication and Structural Properties of LaNb 1‐x As x O 4 Ceramics
PublicationLanthanum niobate substituted with arsenic was synthesized by three methods: solid state reaction from binary oxides and two different methods combining co-precipitation and solidstate reaction. In the first of the combined methods LaNb1- xAsxO4 was synthesized from LaAsO4, obtained from coprecipitation method, and lanthanum and niobium oxides. In the second LaNbO4 was first synthesized from binary oxides and then mixed with LaAsO4...
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Extended phase diagram of RNiC2 family: Linear scaling of the Peierls temperature
PublicationPhysical properties for the late-lanthanide-based RNiC2 (R = Dy, Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW = 284, 335, 366, and 394 K for...
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Linear Pantographic Sheets: Existence and Uniqueness of Weak Solutions
Publicationwe address the well-posedness of the planar linearized equilibrium problem for homogenized pantographic lattices. To do so: (i) we introduce a class of subsets of anisotropic Sobolev’s space as the most suitable energy space E relative to assigned boundary conditions; (ii) we prove that the considered strain energy density is coercive and positive definite in E ; (iii) we prove that the set of placements for which the strain...
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Photocatalytic Decomposition of Air Pollutants using Electrodeposited Photocatalysts on Stainless Steel
PublicationThe aim of research was to develop an immobilization method for photocatalysts, which is an alternative to the sol-gel or dip coating methods and can be simply scaled up for technical applications. The investigated photocatalyst was TiO2, which was electrochemically deposited onto a cathode made of stainless steel. This deposited film was photocatalytically active. In order to enhance the photoactivity of the TiO2 film, commercially...
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Approximate Cramér–Rao bound on Doppler error in correlation-processing relatively narrowband noise radar
PublicationThe paper studies limitations on accuracy of Doppler estimation in continuous-wave noise radar with correlation processing. Second order properties of output of the correlation receiver are evaluated and an approximate Cram´er-Rao bound on errors of Doppler measurement is derived. The accuracy of Doppler measurements is found to be affected by the following factors: power spectral density of noise signal, frequency response of the...
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Low-fidelity model considerations for simulation-based optimisation of miniaturised wideband antennas
PublicationHere, variable-fidelity electromagnetic (EM)-based design optimisation of miniaturised antennas is discussed. The authors focus on an appropriate selection of discretisation density of the low-fidelity EM model, which results in good performance of the optimisation algorithm in terms of its computational complexity and reliability. Trust-region gradient search with low-fidelity model corrected by means of non-linear frequency scaling...
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Excitation of Non-Wave Modes by Sound of Arbitrary Frequency in a Chemically Reacting Gas
PublicationThe nonlinear phenomena in the field of high intensity sound propagating in a gas with a chemical reaction, are considered. A chemical reaction of A → B type is followed by dispersion and attenuation of sound which may be atypical during irreversible thermodynamic processes under some conditions. The first and second order derivatives of heat produced in the chemical reaction evaluated at the equilibrium temperature, density and...
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Charge-based deep level transient spectroscopy of B-doped and undoped polycrystalline diamond films
PublicationThe undoped and B-doped polycrystalline diamond thin film was synthesized by hot filament chemical vapor deposition and microwave plasma, respectively. The structural characterization was performed by scanning electron microscopy, X-ray diffraction and Raman spectroscopy. The electrical properties of synthesized diamond layer were characterized by dc-conductivity method and charge deep level transient spectroscopy. The B-doped...
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On low-fidelity models for variable-fidelity simulation-driven design optimization of compact wideband antennas
PublicationThe paper addresses simulation-driven design optimization of compact antennas involving variable-fidelity electromagnetic (EM) simulation models. Comprehensive investigations are carried out concerning selection of the coarse model discretization density. The effects of the low-fidelity model setup on the reliability and computational complexity of the optimization process are determined using a benchmark set of three ultra-wideband...
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Stripe order and magnetic anisotropy in the S=1 antiferromagnet BaMoP2O8
PublicationMagnetic behavior of yavapaiite-type BaMoP2O8 with the spatially anisotropic triangular arrangement of the S=1Mo4+ ions is explored using thermodynamic measurements, neutron diffraction, and density-functional band-structure calculations. A broad maximum in the magnetic susceptibility around 46 K is followed by the stripe antiferromagnetic order with the propagation vector k=(12,12,12) formed below TN≃21 K. This stripe phase is...
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Physical and Thermophysical Properties of 1-Hexyl-1,4-diaza[2.2.2]bicyclooctanium Bis(trifluoromethylsulfonyl)imide Ionic Liquid
PublicationOwing to their unique properties, ionic liquids (ILs) have become a real alternative to organic compounds. Nowadays, ILs are commonly used in a number of areas such as chemical synthesis and separation techniques. However, ionic liquids continue to have a limited applicability in industry because the information on their physical and chemical properties is not readily available. This paper presents, for the first time, the results...
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Apparent Molar Volumes and Expansivities of Ionic Liquids Based on N-Alkyl-N-methylmorpholinium Cations in Acetonitrile
PublicationDensities of some acetonitrile solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octylmorpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide were measured at T = (298.15− 318.15) K and at atmospheric pressure....
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Estimation of a smoothness parameter by spline wavelets
PublicationWe consider the smoothness parameter s*(f) of a function f∈L2(R) in terms of Besov spaces. The existing results on estimation of smoothness [K. Dziedziul, M. Kucharska and B. Wolnik, J. Nonparametric Statist. 23 (2011)] employ the Haar basis and are limited to the case 0
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Ultrasonic spectroscopy of silicon single crystal
PublicationSpecimens of Si single crystals with different crystal orientation [100] and [110] were studied by the electro-ultrasonic spectroscopy (EUS) and Resonant Ultrasonic Spectroscopy (RUS). A silicon single crystal is an anisotropic crystal, so its properties are different in different directions in the material relative to the crystal orientation. EUS is based on interaction of two signals: electric AC signal and ultrasonic signal,...
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Modeling the electrical characteristics of P3HT:PCBM bulk heterojunction solar cells: Influence of the interface recombination
PublicationThe interface recombination of charge carriers located in the material with lower permittivity (Szmytkowski 2009 Chem.Phys.Lett. 470 123) has been implemented for the first time to calculate the electrical characteristics of the donor-acceptor P3HT:PCBM bulk heterojunction solar cell. In order to estimate the photocurrent density in this system, a simple analytical formula has been derived. We have obtained a very good agreement...
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Extended non-linear relations of elastic shells undergoing phase transitions
PublicationThe non-linear theory of elastic shells undergoing phase transitions was proposed by two first authors in J. Elast. 79, 67-86 (2004). In the present paper the theory is extended by taking into account also the elastic strain energy density of the curvilinear phase interface as well as the resultant forces and couples acting along the interface surface curve itself. All shell relations are found from the variational principle of...
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Diagnosis of Damage in a Steel Tank Model by Shaking Table Harmonic Tests
PublicationThe aim of the present paper is to show the results of the shaking table experimental study concerning the diagnosis of damage in a model of cylindrical steel tank with self-supported roof which is filled with liquid. During the tests, the base of the structure was excited under the harmonic loading with variable frequency. The tests were repeated for different stages of damage, which was introduced in the model by easing the bolts...
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Preparation and characterization of rigid polyurethane-polyglycerolnanocomposite foams
PublicationThis work reports on the preparation of polyurethane-polyisocyanurate (PUR-PIR) foams containing different polyglycerols and layered silicate nanoclays. The rigid polyurethane foams were obtained in a laboratory scale, in a single step method, from a two-component system with a NCO to OH groups ratio equal to two. The reaction mixture consisted of the proper amounts of a commercial oligoetherpolyol, polyglycerol, catalysts, water,...
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Hydrogen effects in duplex stainless steel welded joints - electrochemical studies
PublicationIn this work results on the influence of hydrogen on passivity and corrosion resistance of 2205 duplex stainless steel (DSS) welded joints are described. The results were discussed by taking into account three different areas on the welded joint: weld metal (WM), heat-affected zone (HAZ) and parent metal. The corrosion resistance was qualified with the polarization curves registered in a synthetic sea water. The conclusion is that,...
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Cargo ships heat demand - operational experiment
PublicationThe paper presents the results of an experiment conducted on two cargo ships – a 5300 TEU container with a steam heating system and a 7500 dwt general cargo ship with a thermal oil system. On both ships research has been carried out using specially designed measuring equipment. After gathering data about flow velocity and temperatures (steam/ cooling water/ thermal oil/ seawater/ outside air), calculations have been done, resulting...
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A subdomain model for armature reaction field and open‐circuit field prediction in consequent pole permanent magnet machines
PublicationIn this paper, the machine quantity, such as electromagnetic torque, self and mutual inductances, and electromotive force, is analytically calculated for non-overlapping winding consequent pole slotted machine for open-circuit field and armature reaction. The sub-domain approach of (2-D) analytical model is developed using Maxwell's equations and divide the problem into slots, slot-openings, airgap and magnets region, the magnet...
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Low-frequency noise in ZrS3 van der Waals semiconductor nanoribbons
PublicationWe report the results of the investigation of low-frequency electronic noise in ZrS3 van der Waals semiconductor nanoribbons. The test structures were of the back-gated field-effect-transistor type with a normally off n-channel and an on-to-off ratio of up to four orders of magnitude. The current–voltage transfer characteristics revealed significant hysteresis owing to the presence of deep levels. The noise in ZrS3 nanoribbons...
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Detection of petroleum products using optical coherence tomography
PublicationIn this work, we present a novel method developed for the analysis of the properties of thin layers for detecting petroleum products on a water surface using a commercially available optical coherence tomography (OCT) system. The spectral density analysis of the signal from a spectroscopic OCT (S-OCT) enables us to perform the precision calculation of the thin layer thickness and other properties like homogeneity, and dispersion,...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Pulsed UV-irradiated Graphene Sensors for Ethanol Detection at Room Temperature
PublicationA graphene-based gas sensor fabricated in a FET (GFET) configuration and its sensitivity towards ethanol and methane is reported. Detection of ethanol at the level of 100 ppm was observed under pulsed UV irradiation and after cleaning by UV light in the N2 ambient. Reduction of the frequency of UV irradiation pulses resulted in increased changes in sensor resistance in the presence of ethanol. Improved sensing behavior was ascribed...
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublicationX‐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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FPGA-Based System for Electromagnetic Interference Evaluation in Random Modulated DC/DC Converters
PublicationField-Programmable Gate Array (FPGA) provides the possibility to design new “electromagnetic compatibility (EMC) friendly” control techniques for power electronic converters. Such control techniques use pseudo-random modulators (RanM) to control the converter switches. However, some issues connected with the FPGA-based design of RanM, such as matching the range of fixed-point numbers, might be challenging. The modern programming...
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Nano Tin/Tin Oxide Attached onto Graphene Oxide Skeleton as a Fluorine Free Anode Material for Lithium-Ion Batteries
PublicationHerein, we show a composite formation method of tin/tin oxide nanoparticles with graphene oxide and CMC based on laser ablation technique as an electrode material for energy storage devices. The material exhibited a three-dimensional conducting graphene oxide network decorated with tin or tin oxide nanoparticles. The structure, homogeneous distribution of nanoparticles, and direct contact between inorganic and organic parts were...
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Highly sensitive large strain cellulose/multiwalled carbon nanotubes (MWCNTs)/thermoplastic polyurethane (TPU) nanocomposite foams: From design to performance evaluation
PublicationAerogel-based polymer composite foams are promising for large strain piezoresistive sensors, but their aerogel skeleton is partially destroyed during the foaming process, limiting their sensitivity. Herein, the thermoplastic polyurethane was synthesized on the aerogel skeleton to obtain cellulose/multiwalled carbon nanotubes (MWCNTs)/thermoplastic polyurethane (TPU) nanocomposite materials foamed with the aid of supercritical carbon...
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Experimental study on models of cylindrical steel tanks under mining tremors and moderate earthquakes
PublicationThe aim of the study is to show the results of complex shaking table experimental investigation focused on the response of two models of cylindrical steel tanks under mining tremors and moderate earthquakes, including the aspects of diagnosis of structural damage. Firstly, the impact and the sweep-sine tests have been carried out, so as to determine the dynamic properties of models filled with different levels of liquid. Then,...
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On existence and uniqueness of weak solutions for linear pantographic beam lattices models
PublicationIn this paper, we discuss well-posedness of the boundary-value problems arising in some “gradientincomplete” strain-gradient elasticity models, which appear in the study of homogenized models for a large class ofmetamaterials whosemicrostructures can be regarded as beam lattices constrained with internal pivots. We use the attribute “gradient-incomplete” strain-gradient elasticity for a model in which the considered strain energy...
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Analiza porównawcza procesów tłumienia i wygładzania fali ciśnienia w trakcie nieustalonego przepływu w rurociągach wykonanych z różnych materiałów.
PublicationUderzenie hydrauliczne jest uważane za jeden z najważniejszych problemów nieustalonego przepływu w przewodach, dlatego nadal stanowi obiekt badań wielu naukowców. To zagadnienie może być badane na dwóch poziomach: praktycznym i teoretycznym. W artykule zaprezentowane zostały wyniki badań doświadczalnych przeprowadzonych na stanowisku pomiarowym nieustalonego przepływu, funkcjonującym w Laboratorium Hydraulicznym Wydziału Inżynierii...
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CZYNNIKI DECYDUJĄCE O PRZYDATNOŚCI KOMPUTEROWEGO MODELU PRZEPŁYWÓW W SIECI WODOCIĄGOWEJ
PublicationW pracy poddano analizie wielozadaniowy proces tworzenia komputerowego modelu przepływów. W efekcie zidentyfikowano szereg czynników ograniczających obszar stosowania modelu w praktyce inżynierskiej. W zakresie pozyskiwania danych strukturalnych i operacyjnych wskazano potencjalne źródła błędów, które przyczyniają się do zmniejszenia dokładności odwzorowania stanu rzeczywistego. Specjalną rangę nadano specyfikacji czynników związanych...
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Squashed entanglement for multipartite states and entanglement measures based on the mixed convex roof
PublicationNew measures of multipartite entanglement are constructedbased on two definitions of multipartite information anddifferent methods of optimizing over extensions of the states. Oneis a generalization of the squashed entanglement where one takesthe mutual information of parties conditioned on the state's extensionand takes the infimum over such extensions. Additivity ofthe multipartite squashed entanglement is proved for both versionsof...
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Optical and chemical characterization of thin TiNx films deposited by DC-magnetron sputtering
PublicationThin titanium nitride (tinx) films were deposited on silicon substrates by means of a reactive dc-magnetron plasma. Layers were synthesized under various conditions of discharge power and nitrogen flows in two operation modes of the magnetron (the so-called "balanced" and "unbalanced" modes). The optical constants of the tinx films were investigated by spectroscopic ellipsometry (se). X-ray photoelectron spectroscopy (xps) was...
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Dynamical description of quantum computing: generic nonlocality of quantumnoise
PublicationWe develop a dynamical non-Markovian description of quantum computing in the weak-coupling limit, in the lowest-order approximation. We show that the long-range memory of the quantum reservoir (such as the 1/t4 one exhibited by electromagnetic vacuum) produces a strong interrelation between the structure of noise and the quantum algorithm, implying nonlocal attacks of noise. This shows that the implicit assumption of quantum error...