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Phosphinoborenium cations stabilized by N-heterocyclic carbenes: synthesis, structure, and reactivity
PublicationPhosphinoborenium cations stabilized by N-heterocyclic carbenes (NHCs) were synthesized via the reaction of bromo(phosphino)boranes with NHCs. Their structures were investigated by heteronuclear magnetic resonance spectroscopy, X-ray diffraction, and density functional theory calculations. They possess a planar trigonal boron center directly bonded with the pyramidal phosphanyl group (PR2) and can be treated as cationic phosphinoboranes....
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Superconductivity of Ta-Hf and Ta-Zr alloys: Potential alloys for use in superconducting devices
PublicationThe 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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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublicationThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Promising Nanoparticle-Based Heat Transfer Fluids—Environmental and Techno-Economic Analysis Compared to Conventional Fluids
PublicationProviding optimal operating conditions is one of the major challenges for effective heating or cooling systems. Moreover, proper adjustment of the heat transfer fluid is also important from the viewpoint of the correct operation, maintenance, and cost efficiency of these systems. Therefore, in this paper, a detailed review of recent work on the subject of conventional and novel heat transfer fluid applications is presented. Particular...
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In Situ Verification of Numerical Model of Water Hammer in Slurries
PublicationThis paper presents a numerical model of transient flow in a pressure slurry pipeline network with verification based on in situ measurements. The model, primarily verified in laboratory conditions, has been extended and applied to the case of a large and complex slurry pipeline network in Poland. In the model, the equivalent density concept was applied. In situ experiments were performed for various unsteady flow episodes, caused by...
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Ionosphere variability II: Advances in theory and modeling
PublicationThis paper aims to provide an overview on recent advances in ionospheric modeling capabilities, with the emphasis in the efforts relevant to electron density variability. The discussion spans a wide range of model formulations (e.g., from purely empirical to physics-based ones and data-driven approaches) seeking for advances or gaps with regard to present challenges. This discussion is further supported by consideration of the...
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Jednofazowy falownik napięcia z aktywnym obwodem odsprzęgającym
PublicationZnanym zagadnieniem w jednofazowych falownikach napięcia jest pobieranie ze źródła napięcia stałego składowej przemiennej o częstotliwości dwukrotnie większej od częstotliwości generowanej przez falownik. Jednym z rozwiązań problemu jest stosowanie dużej baterii kondensatorów elektrolitycznych, lecz lepszym sposobem z punktu widzenia niezawodności i gęstości mocy przekształtnika jest stosowanie aktywnych układów odsprzęgania mocy....
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The Courts Public image - The Desired Direction of Change
PublicationThis paper proposes to scientifically explore notions of court identity, principles of shaping a court system's image, and best practices in positive court image development relating to thhe courts in Poland
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublicationThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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Efficiency of gas detection algorithms using fluctuation enhanced sensing
PublicationEfficiency of various gas detection algorithms by applying fluctuation enhanced sensing method was discussed. We have analyzed resistance noise observed in resistive WO3- nanowires gas sensing layers. Power spectral densities of the recorded noise were used as the input data vectors for two algorithms: the principal component analysis (PCA) and the support vector machine (SVM). The data were used to determine gas concentration...
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublicationThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Apparent Molar Volumes and Isentropic Compressibilities of Tetraalkylammonium Bromides in Aqueous Propane-1,2-diol. An Attempt to Design Hydraulic Liquids
PublicationApparent molar volumes and apparent molar compressibilities for tetramethylammonium, tetraethylammonium, tetrapropylammonium, and tetrabutylammonium bromides in water, propane-1,2-diol, and water−propane-1,2-diol mixtures (mass fraction: 0.25, 0.50, and 0.75) have been determined from solution density measurements at T = 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15 K and sound velocity measurements at T = 298.15 K...
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Effect of package type on selected parameters of nutritional quality of chill-stored white sauerkraut
PublicationBrassica vegetables, including white cabbage, both fresh and sour (Brassica oleracea L. var. capitata L.), contain a lot of valuable metabolites which are effective in chemoprevention of cancer as documented by numerous studies. This work investigates the effect of different packaging types; low density polyethylene (PE-LD) and metalized polyethylene terephthalate (PET met/PE) with polyethylene bags on selected quality parameters in...
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Distribution of the displacement sequence of an orientation preserving circle homeomorphism
PublicationIn some applications not only the knowledge of the behaviour of trajectories of a map is important, but also their displacements. We describe in detail the distribution of elements of the displacement sequence along a trajectory of an orientation preserving circle homeomorphism ϕ with irrational rotation number ϱ(ϕ). The values of displacement are dense in a set which depends on the map γ (semi-)conjugating ϕ with the rotation...
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Evolutionary sets of safe ship trajectories with speed reduction manoeuvres within traffic separation schemes
PublicationIn the previous paper the author presented the evolutionary ship trajectory planning method designed to support Traffic Separation Schemes (TSS). This time the extensions of this method are described which allow to combine evolutionary trajectory planning with speed reduction manoeuvres. On TSS regions with higher than usual density of traffic and smaller distances between ships, the course alterations alone are not always sufficient...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Performance of a single layer fuel cell based on a mixed proton-electron conducting composite
PublicationMany of the challenges in solid oxide fuel cell technology stem from chemical and mechanical incompatibilities between the anode, cathode and electrolyte materials. Numerous attempts have been made to identify compatible materials. Here, these challenges are circumvented by the introduction of a working single layer fuel cell, fabricated from a composite of proton conducting BaCe0.6Zr0.2Y0.2O3-δ and a mixture of semiconducting...
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Effect of Amino Acids and Sodium Chloride on d-Sorbitol in Aqueous Solutions at Different Temperatures: Volumetric and Acoustic Approach
PublicationApparent molar volumes and apparent molar compressibilities for d-sorbitol in (0.05, 0.1, 0.2 and 0.3) mol·kg−1 aqueous solutions of l-alanine, l-cysteine and l-histidine and NaCl have been determined from measurements of solution density at T = (288.15, 298.15, 308.15 and 318.15) K and sound velocity at T = 298.15 K, as a function of the concentration of the sugar alcohol. The data were used to obtain the limiting apparent molar...
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Nonlinear phenomena of small-scale sound in a gas with exponential stratification
PublicationThe nonlinear dynamics of perturbations, quickly varying in space, with comparatively large characteristic wavenumbers k: k>1/H, is considered. H is the scale of density and pressure reduction in unperturbed gas, as the coordinate (H is the so-called height of the uniform equilibrium gas). Coupling nonlinear equations which govern the sound and the entropy mode in a weakly nonlinear flow are derived. They describe the dynamics...
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MECHANICAL PROPERTIES OF BOTTOM ASH – DREDGED MATERIAL MIXTURES IN LABORATORY TESTS
PublicationBottom ash from EC Gdańsk and dredged material taken from the mouth of The Vistula were mixed to form an engineering material used for dike construction. Mixtures with different bottom ash content were tested in laboratory to determine its basic physical and mechanical properties. The optimum bottom ash–dredged material mixture, built in the corps of the test dike, contains 70% of ash. The optimum bottom ash content in the mixture...
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Hybrid battery based on arylated carbon nanotubes and laccase
PublicationSingle-walled carbon nanotubes (SWCNT) were covalently modified with anthracene and anthraquinone and used for the construction of cathodes for biocatalytic reduction of dioxygen. The nanotubes with aromatic groups casted onto the electrode increased the working surface of the electrode and enabled efficient direct electron transfer (DET) between the enzyme and the electrode. The aryl groups enter the hydrophobic pocket of the...
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Environmental aspects of shale gas recovery in Baltic Basin
PublicationFactors limiting shale gas exploration and exploitation in Pomorskie Voivodeship are presented. In particular, ground and surface water availability and land/community impact is discussed. Production from unconventional reservoirs requires proper well completion through hydraulic fracturing, hence voluminous streams of water are needed – in total 8000 to 20000 m3 per 1000 m of borehole length. 17 major groundwater basins were characterized....
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Geotechnical characterization of soft soil deposits in Northern Poland
PublicationThis paper presents a geotechnical characterization of deltaic soft soil deposits in the Vistula Marshlands, northern Poland. It shows the limited applicability of organic soil classifications based on Cone Penetration Tests (CPTU) and Dilatometer Tests (DMT). None of the in-situ-based classifications correctly identifies peat. Analysis of the behaviour of contractive/dilative soil layers according to Robertson's updated classification...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublicationThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Relations between magnetosonic perturbations as an indicator of a magnetosonic exciter and equilibrium parameters of a plasma
PublicationThe thermodynamic relations between perturbation of pressure and pertur- bation of mass density and between components of velocity which specify a magnetosonic wave are theoretically studied. A planar flow with the wave vec- tor forming a constant angle with the equilibrium magnetic field is investigated. The theory considers deviation from the adiabaticity of a flow due to some kind of heating–cooling function and thermal conduction...
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Ellipticity in couple-stress elasticity
PublicationWe discuss ellipticity property within the linear couple-stress elasticity. In this theory, there exists a deformation energy density introduced as a function of strains and gradient of macrorotations, where the latter are expressed through displacements. So the couple-stress theory could be treated as a particular class of strain gradient elasticity. Within the micropolar elasticity, the model is called Cosserat pseudocontinuum...
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Chemical and Mechanical Properties of 70-Year-Old Concrete
PublicationThe aim of this research is to determine the durability and strength of concrete continuous footing based on the chosen mechanical, physical, and chemical properties of the concrete. The presented investigations constitute some opinions from experts on the bearing capacity of concrete continuous footing and the possibilities of carrying additional loads and extended working life. The cylindrical specimens were taken from continuous...
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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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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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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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Water related esthetics - the phenomenon of new structure in the post industrial shipyard areas
PublicationDirection of the main movements that are made in the European cities determines not only structural but also an esthetic changes. Paper follows the topic of visual diversity of post industrial waterfront cities and it’s relation to the local identity and cultural changes that are provided. Reshaping of the cities continuously proceed. Are those changes related with industrial shipyard districts only economical and spatial or also...
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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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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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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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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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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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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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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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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...