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Search results for: band structure calculations
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublicationThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Numerical analysis of mechanical properties of an infill structure used in 3D printings
PublicationThe paper presents results of a numerical analysis focused on an identification of mechanical properties of an element created by using Fused Deposition Modelling additive manufacturing technique (FDM). There is presented a description of technology of the 3D printing, numerical model created by using the finite element method (FEM), as well as some problems referred to estimation of the mechanical properties of the printout. The...
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Chemical Composition and Structure of Foods
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Structure and Interactions in Chitosan Composites
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Structure and Magnetic Properties of Eu2CaCu2O6
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Structure and magnetic properties of Eu2CaCu2O6
PublicationDyskutowany jest nowy typ związku na bazie tlenku miedzi. Jest to pierwszy związek o tzw. zero wymiarowym charakterze Cu-O.
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Probing the structure of quantum mechanics
PublicationWstęp do problemów dotyczących struktury mechaniki kwantowej, a w szczegółności związanych z jej nieliniowością, nielokalnością, a także problemami aks-jomatyzacji i wykorzystaniem zjawisk kwantowych do budowy komuterów.
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Increasing ship structure crashworthiness
PublicationZmniejszanie ryzyka zanieczyszczenia środowiska w przypadku transportu morskiego materiałów niebezpiecznych stanowi ważny problem badawczy. Jednym z kluczowych zagadnień w tym obszarze stanowią aspekty związane ze zwiększaniem odporności konstrukcji na kolizję. W pracy omówiono najważniejsze metody zwiększania możliwości pochłaniania energii kolizji przez konstrukcje cienkościenne.
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Numerical Evaluation of Dynamic Response of a Steel Structure Model under Various Seismic Excitations
PublicationThe present paper reports the results of the study, which was designed to perform a numerical evaluation of dynamic response of a single-storey steel structure model. The experimental model was previously subjected to a number of different earthquake ground motions during an extensive shaking table investigation. The analyzed structure model was considered as a 1-DOF system with lumped parameters, which were determined by conducting...
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Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
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AFM analysis of duplex steel structure and composition
Open Research DataDue to the high content of alloying elements, duplex stainless steels are characterized by a complex structure of phase transitions. Among all types of intermetallic compounds, the sigma phase is of major interest due to its detrimental effect on both mechanical properties and corrosion behavior. It is an intermetallic phase enriched in Cr and Mo and...
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IMPACT OF THE FINANCING STRUCTURE ON EFFICIENCY OF HEALTHCARE SYSTEMS IN THE FORMER EASTERN BLOC COUNTRIES
PublicationOut-of-pocket expenditures are a significant barrier in accessing health services. This paper aims to analyse the structure of financing system in the context of the performance indicators of healthcare systems. The study was conducted for the 28 countries of the former Eastern bloc in the years 2000 and 2013, based on data from the World Health Organization. In the DEA-CCR input-oriented model, inputs are the percentage share...
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Resonance Frequency Calculation of a Multilayer and Multipatch Spherical Microstrip Structure Using a Hybrid Technique
PublicationThis communication offers a rigorous analysis of the resonance frequency problem of a spherical microstrip structure mounted on a multilayer, dielectric-coated metallic sphere, with an electrically small radius. The structure consists of single or multiple metallic patches with arbitrary shapes. A full-wave analysis is employed with the use of proposed hybrid approach, combining the finite-difference technique with a spectral domain...
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Amyloid fibril formation in the presence of water structure-affecting solutes
PublicationThe impact of the differently hydrated non-electrolytes (protein structure destabilizers) on the fibrillation of hen egg white lysozyme (HEWL) was investigated. Two isomeric urea derivatives i.e. butylurea (BU) and N,N,N′,N′-tetramethylurea (TMU) were chosen as a tested compounds. The obtained results show that butylurea exerts greater impact on HEWL and its fibrillation than tetramethylurea. Both substances decrease the time of...
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Magnetic properties of α-KCoPO4 compound with a chiral polar crystal structure
PublicationWe have obtained polycrystalline samples of a metastable α variant of KCoPO4 by low temperature (350–400 °C) solid state metathesis reaction of potassium oxalate and ammonium cobalt orthophosphate. The material crystallizes in a polar chiral structure (sg. P63, no. 173). Measurements of magnetic properties reveal antiferromagnetic interactions and no ordering observed down to T = 1.9 K, well below the Weiss temperature |Θcw| =...
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Simulation Results of Dynamic Capacity Reallocation in Hierarchical Cell Structure of UMTS Network
PublicationIn the paper simulation results of dynamic capacity reallocation between different layers of hierarchical cell structure of UMTS network has been described. This approach for load management seems to be useful for improving the resource utilization perfmorance.
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Ionic liquids in the microextraction techniques: the influence of ILs structure and properties
PublicationIonic liquids (ILs) are composed entirely of ions thus they possess unique properties, including negligible volatility, a liquid state in a broad range of temperatures and ability to change them depending on the chosen type of anion and cation, which make ILs unique and useful for many applications in sample preparation techniques. A deeper understanding of the nature of ILs and the impact of their structure on their parameters...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Novel structure and size-reduction-oriented design of microstrip compact rat-race coupler
PublicationIn this paper, a novel structure of a miniaturized microstrip rat-race coupler has been proposed. Surrogate-based optimization procedures are applied to explicitly reduce the coupler size while maintaining equal power split at the operating frequency of 1 GHz and sufficient bandwidth for return loss and isolation characteristics. The optimization is performed using the objective function with four penalty components. The footprint...
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Determination of the chemical structure of potencial organic impurities occuring in the drug substance opopramol
PublicationThe tricyclic antipsychotic and antidepressant drug opipramol was examined with regard to the chemical structure of its organic impurities. Impurities were isolated from the technical product by chromatographic methods and their chemical structures were estabilished by HMNR, MS and FTIR.
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Microemulsion Delivery Systems with Low Surfactant Concentrations: Optimization of Structure and Properties by Glycol Cosurfactants
PublicationExtensive use of microemulsions as delivery systems raises interest in the safe ingredients that can form such systems. Here, we assessed the use of two glycols, i.e., propylene glycol and pentylene glycol, and their mixtures to manipulate the properties and structure of microemulsions. Obtained systems with glycols were extensively characterized in terms of capacity to incorporate water phase, droplet size, polydispersity, structure...
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Novel structure and EM-driven design of miniaturized microstrip rat-race coupler
PublicationIn this paper, a novel structure and design procedure of a miniaturized microstrip rat-race coupler (RRC) is described. Small size of the RRC is achieved by folding the transmission lines of the conventional circuit into its interior, as well as by implementation of the structure on three layers. The final size of the coupler realized for the operating frequency of 1 GHz is only 220 mm2, which gives over 95% footprint reduction...
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Implementing Virtual Engineering Objects (VEO) with the Set of Experience Knowledge Structure (SOEKS)
PublicationThis paper illustrates the idea of Virtual Engineering Object (VEO) powered by Set of Experience Knowledge Structure (SOEKS) and Decisional DNA (DDNA). A VEO is the knowledge representation of an engineering object, having embodiment of all its associated knowledge and experience within it. Moreover, VEO is a specialization of Cyber-Physical System (CPS) in terms of that its extension in knowledge gathering and reuse, whereas CPS...
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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublicationThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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Narrow Red Emission Band Fluoride Phosphor KNaSiF6:Mn4+ for Warm White Light-Emitting Diodes
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Toward Wide-Band High-Resolution Analog-to-Digital Converters Using Hybrid Filter Bank Architecture
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Person Tracking in Ultra-Wide Band Hybrid Localization System Using Reduced Number of Reference Nodes
PublicationIn this article a novel method of positional data integration in an indoor hybrid localization system combining inertial navigation with radio distance measurements is presented. A point of interest is the situation when the positional data and the radio distance measurements are obtained from less than thee reference nodes and it is impossible to unambiguously localize the moving person due to undetermined set of positional equations....
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RSS-Based DoA Estimation in 802.11p Frequency Band Using ESPAR Antenna and PPCC-MCP Method
PublicationIn this paper, the concept of direction of arrival (DoA) estimation using electronically steerable parasitic array radiator (ESPAR) antenna designed to operate in IEEE 802.11p vehicular communication standard has been investigated with respect to different possible elevation angles of a radio frequency (RF) signal impinging the antenna. To this end, two different possible sets of the 3D antenna radiation patterns have been used...
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Application of the X-ray micro computed tomography to the analysis of the structure of polymeric materials
PublicationIn this paper the application of X-ray micro-computed tomography (micro-CT) as a non-destructive testing method of polymeric materials is presented. Increasing applicability of polymers in variedend-use industries such as automotive, building and construction, consumer goods, and packaging is propelling the growth of the global polymer processing market. However, controlling of the polymer structure is one of the most important...
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Polysaccharide-based electroconductive hydrogels: Structure, properties and biomedical applications
PublicationArchitecting an appropriate platform for biomedical applications requires setting a balance between simplicity and complexity. Polysaccharides (PSAs) play essential roles in our life in food resources, structural materials, and energy storage capacitors. Moreover, the diversity and abundance of PSAs have made them an indispensable part of food ingredients and cosmetics. PSA-based hydrogels have been extensively reviewed in biomedical...
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Deposition of phosphate coatings on titanium within scaffold structure
PublicationPurpose: Existing knowledge about the appearance, thickness, and chemical composition of phosphate coatings on titanium inside porous structures is insufficient. Such knowledge is important for the design and fabrication of porous implants. Methods: Metallic scaffolds were fabricated by selective laser melting of 316L stainless steel powder. Phosphate coatings were deposited on Ti sensors placed either outside the scaffolds or...
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Average Structure, Local Structure, Photoluminescence, and NLO Properties of Scheelite Type NaCe(WO4)2
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Resonance microstrip structure with patch of arbitrary convex geometry with the use of field matching technique
PublicationAn analysis of the resonance frequency problem of planar microstrip structure with patch of arbitrary convex geometry is presented. A full-wave analysis is employed utilizing a combination of Galerkin’s moment method and field matching technique. In this approach, a field matching technique is adopted to calculate the patch surface current densities, and next the method of moments is utilized to calculate resonance frequencies...
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Electrical properties and structure of lead-borate glass containing iron ions.
PublicationThe ac and dc conductivity in iron–lead-borate glass samples was investigated in the frequency range from 1 mHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by the means of atomic force microscopy (AFM) and the crystalline phases (if present) were identified by the means of X-ray diffractometry. Two types of ac electrical behaviour were observed. The first group of glass samples which...
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Fully Isohexide-Based Polyesters: Synthesis, Characterization, and Structure-Properties Relations
PublicationHere we present a novel series of biobasedpolyesters solely based on renewable isohexide building blocks,synthesized via melt polymerization. The recently developedisoidide dicarboxylic acid (IIDCA) was polymerized with rigidrenewable diols such as isosorbide (IS), isomannide (IM),isoidide (II), and the novel 2,5-methylene-extended isoididedimethanol (IIDML). Both IIDCA and IIDML weredeveloped to increase the reactivity of the...
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Rotationally inelastic collisions of electrons with H2 and N2 molecules: converged space-frame calculations at low energies.
PublicationW pracy zostały obliczone przekroje czynne na rotacyjne wzbudzenia cząsteczek H2 i N2 w wyniku zderzeń z niskoenergetycznymi elektronami. Układ silnie sprzężonych równań został rozwiązany w laboratoryjnym układzie odniesienia przy pomocy algorytmu MVPA.
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Calculations of fracture process zones on meso-scale in notched concrete beams subjected to three-point bending.
PublicationW artykule przedstawiono wyniki numeryczne MES modelowanie belek betonowych z nacięciem na poziomie skali mezo. Beton został opisany na poziomie skali mezo jako stochastyczny materiał 3-składnikowy złożony z kruszywa, zaczynu cementowego oraz stref kontaktu. Obliczenia wykonano przy wykorzystaniu modelu degradacji sztywności z nielokalnym osłabieniem. Zbadano wpływ stochastycznego rozkładu kruszywa, średnicy, kształtu oraz zagęszczenia...
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Nanoparticles preparation using microemulsion systems
PublicationMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...
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Fluid–Structure Interaction methods for the progressive anatomical and artificial aortic valve stenosis
PublicationCardiovascular system diseases, as aortic valve stenosis, are the main cause of mortality and morbidity among patients. There is still a room for enhancement of the diagnostic and therapeutic procedures, which will lead to improvement of the treatment. One of the remedies are the computer tools to support the medical diagnoses and prostheses design. The development of a procedure for modeling the aortic valves: anatomical tricuspid...
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Behavioral state classification in epileptic brain using intracranial electrophysiology
PublicationOBJECTIVE: Automated behavioral state classification can benefit next generation implantable epilepsy devices. In this study we explored the feasibility of automated awake (AW) and slow wave sleep (SWS) classification using wide bandwidth intracranial EEG (iEEG) in patients undergoing evaluation for epilepsy surgery. APPROACH: Data from seven patients (age [Formula: see text], 4 women) who underwent intracranial depth electrode...
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A Planar-Structured Circularly Polarized Single-Layer MIMO Antenna for Wideband Millimetre-Wave Applications
PublicationIn this paper, a simple geometry, planar-structured printed multiple-input-multiple-output (MIMO) antenna utilizing dual circular polarization (CP) is presented. The proposed numerically and experimentally validated design features a fully grounded coplanar waveguide (CPW) and a systematically perturbed feedline radiator. The fringing electric (E) field along the feedline is altered by extruding periodic stubs on each side of the...
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A newly-developed model for predicting cutting power during wood sawing with circular saw blades
PublicationIn the classical approach, cutting forces and cutting power in sawing processes of orthotropic materials such as wood are generally calculated on the basis of the specific cutting resistance kc (cutting force per unit area of cut). For every type of sawing kinematics (frame saws, band saws and circular sawing machines) different empirical values of specific cutting resistance kc have to be applied. It should be emphasised that...
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Generalized Formulation of Response Features for Reliable Optimization of Antenna Input Characteristics
PublicationElectromagnetic (EM)-driven parameter adjustment has become imperative in the design of modern antennas. It is necessary because the initial designs rendered through topology evolution, parameter sweeping, or theoretical models, are often of poor quality and need to be improved to satisfy stringent performance requirements. Given multiple objectives, constraints, and a typically large number of geometry parameters, the design closure...
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A Novel Method for Intelligibility Assessment of Nonlinearly Processed Speech in Spaces Characterized by Long Reverberation Times
PublicationObjective assessment of speech intelligibility is a complex task that requires taking into account a number of factors such as different perception of each speech sub-bands by the human hearing sense or different physical properties of each frequency band of a speech signal. Currently, the state-of-the-art method used for assessing the quality of speech transmission is the speech transmission index (STI). It is a standardized way...
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Hydrothermal modification of TiO2 nanotubes in water and alkali metal electrolytes (LiNO3, NaNO3, KNO3) – Direct evidence for photocatalytic activity enhancement
PublicationThe influence of hydrothermal annealing (HA) of TiO2 nanotubes (TiO2-NTs) in various baths (H2O, LiNO3, NaNO3, KNO3 performed for 4 h, 24 h, 64 h), on their photocatalytic and photoelectrocatalytic properties, was studied. The use of electrolytes was to enable the monitoring of photoactivity changes as a result of the expected impact on the population of hydroxyl groups on the surface. The assumption turned out to be correct and...
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Computationally Efficient Surrogate-Assisted Design of Pyramidal-Shaped 3D Reflectarray Antennas
PublicationReflectarrays (RAs) have been attracting considerable interest in the recent years due to their appealing features, in particular, a possibility of realizing pencil-beam radiation patterns, as in the phased arrays, but without the necessity of incorporating the feeding networks. These characteristics make them attractive solutions, among others, for satellite communications or mobile radar antennas. Notwithstanding, available microstrip...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...