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Search results for: SYMMETRY
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Accuracy, Memory and Speed Strategies in GPU-based Finite-Element Matrix-Generation
PublicationThis paper presents strategies on how to optimize GPU-based finite-element matrix-generation that occurs in the finite-element method (FEM) using higher order curvilinear elements. The goal of the optimization is to increase the speed of evaluation and assembly of large finite-element matrices on a single GPU (Graphics Processing Unit) while maintaining the accuracy of numerical integration at the desired level. For this reason,...
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A New Microwave Ceramic – Polymer Composite with 0-3 Connectivity
PublicationGoal of the present research was to fabricate and study two-phase BiNbO4//PVDF composites with 0-3 connectivity. Such composite consists of there-dimensionally connected polymer matrix loaded with dielectric ceramic particles. In the present case BiNbO4 powder acted as an active phase (dispersed phase) whereas polyvinylidene fluoride (PVDF) acted as a non-active (passive) phase (matrix). BiNbO4//PVDF composites with the volume...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Temperature-dependent structure-property modeling of viscosity for ionic liquids
PublicationIn this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature...
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Techniki zwiększania efektywności metody elementów skończonych poprzez redukcję dziedziny obliczeniowej z wykorzystaniem własności geometrii struktur
PublicationWspółczesna elektronika ze względu na swój szybki rozwój wymaga od nas efektywnego modelowania zjawisk polowych. Celem rozprawy jest zwiększanie efektywności metody elementów skończonych poprzez redukcję dziedziny obliczeniowej z wykorzystaniem własności geometrii struktur oraz jej hybrydyzację z użyciem technik analitycznych. Rozprawa zawiera przegląd stanu wiedzy na temat dostępnych obecnie technik modelowania jak również opis...
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Nondestructive corrosion degradation assessment based on asymmetry of guided wave propagation field
PublicationThe article presents the results of numerical and experimental investigation of guided wave propagation in steel plates subjected to corrosion degradation. The development of novel procedures allowing for the assessment of the corrosion degradation level is crucial in the effective diagnostics of offshore and ship structures that are especially subjected to aggressive environments. The study’s main aim is to investigate the influence...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublicationThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
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Do Leonardo da Vinci’s drawings, room acoustics and radio astronomy have anything in common?
PublicationAfter introducing Leonardo da Vinci’s (LdV) predecessors in the field of light propagation research, his drawings on the topic of reflecting light by a spherical mirror are analysed. The discovery of LdV is presented, according to which, at an infinitely distant source of rays, a small fragment of the canopy is enough to generate a focus, while the rest of the mirror forms a caustic for which LdV did not indicate an application....
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Influence of processing conditions on crystal structure of BiNbO 4 ceramics
PublicationBismuth niobate (BiNbO4) has attracted attention as a low-fired ceramics with promising microwave application potential. It belongs to the bismutocolumbite oxides with similarly to scheelite-like stibiotantalite structure (SbTaO4) A3+B5+O4. Aim of the present research was to fabricate BiNbO4 ceramics by solid state reaction route from the mixture of simple oxides viz. Bi2O3, and Nb2O5, and study its phase composition as well as...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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A highly-efficient technique for evaluating bond-orientational order parameters
PublicationWe propose a novel, highly-efficient approach for the evaluation of bond-orientational order parameters (BOPs). Our approach exploits the properties of spherical harmonics and Wigner 3jj-symbols to reduce the number of terms in the expressions for BOPs, and employs simultaneous interpolation of normalised associated Legendre polynomials and trigonometric functions to dramatically reduce the total number of arithmetic operations....
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Fabrication of La-Doped Bi4Ti3O12 Ceramics
PublicationLa-modified Bi4Ti3O12 is a typical ferroelectric, piezoelectric and electro-optic material, having relatively low coercive field, low dielectric constant, high Curie temperature and high breakdown strength. Goal of the present research was to apply mixed oxide method for fabrication of BiTLax ceramics, study its chemical composition, crystalline structure and microstructure. The compound BiTLax for x=0, 0.25, 0.5, 0.75 ceramic...
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The power spectral density of audible noise and electric disturbances in ship’s electrical drive systems with frequency converters
Open Research DataThe presented dataset is part of research focusing on the impact of the ship's electrical drive systems with frequency converters on vibrations and the level of audible noise on ships.
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublicationCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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A Task-Scheduling Approach for Efficient Sparse Symmetric Matrix-Vector Multiplication on a GPU
PublicationIn this paper, a task-scheduling approach to efficiently calculating sparse symmetric matrix-vector products and designed to run on Graphics Processing Units (GPUs) is presented. The main premise is that, for many sparse symmetric matrices occurring in common applications, it is possible to obtain significant reductions in memory usage and improvements in performance when the matrix is prepared in certain ways prior to computation....
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INFLUENCE OF CERAMIC COATING ON MECHANICAL PROPERTIES OF STAINLESS STEEL
PublicationCrystal structure and phase composition of stainless steel substrates (AISI 304 type) was studied and it was found that they adopted the cubic symmetry. The calculated elementary cell parameter for the mayor Fe-Ni phase (weight fraction 99%) was a = 3.593 Å, whereas the mean grain size was = 2932 Å. Morphology of the stainless steel substrate surface was studied with profilometry. Mechanical properties of the stainless steel...
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A significance of multi slip condition for inclined MHD nano-fluid flow with non linear thermal radiations, Dufuor and Sorrot, and chemically reactive bio-convection effect
PublicationThe aim of this research is to discuss the significance of slip conditions for magnetized nanofluid flow with the impact of nonlinear thermal radiations, activation energy, inclined MHD, sorrot and dufour, and gyrotactic micro motile organisms over continuous stretching of a two-dimensional sheet. The governing equations emerge in the form of partial differential equations. Since the resultant governing differential equations...
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FEM analysis of composite materials failure in nonlinear six field shell theory
PublicationThe monography deals with the problem of failure initiation in thin laminated composites. Known techniques of laminate structures modelling are briefly characterised. Eventually, shell based approach is chosen for the purpose of the description of the composite structures behaviour, as it predicts their deformation and states of stress effectively in a global sense. The nonlinear six parameter shell theory (6p theory) with asymmetric...
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Normalization of face illumination using basic knowledge and information extracted from a single image
PublicationThis paper presents a method for face image normalization that can be applied to the extraction of illumination invariant facial features or used to remove bad lighting effects and produce high-quality, photorealistic results. Most of the existing approaches concentrate on separating the constant albedo from the variable light intensity; that concept, however, is based on the Lambertian model, which fails in the presence of specularities...
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Estimation of Failure Initiation in Laminated Composites by means of Nonlinear Six-Field Shell Theory and FEM
PublicationThe monography deals with the problem of failure initiation in thin laminated composites. Known techniques of laminate structures modelling are briefly characterised. Eventually, shell based approach is chosen for the purpose of the description of the composite structures behaviour, as it predicts their deformation and states of stress effectively in a global sense. The nonlinear six parameter shell theory (6p theory) with asymmetric...
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Structural and spectroscopic investigation of new luminescent hybrid materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln = Gd, Tb or Eu)
PublicationLanthanide-calixarene hybrid materials are of particular interest due to the combination of the interesting properties of the ligand cavity-like structure and the luminescent features of lanthanides. The aim of this study was to synthesize and investigate the photophysical properties of Eu3+, Tb3+ and Gd3+ hybrids based on calix[4]arene-tetracarboxylate. The preparation of two structurally different...
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A study on diagnosing both isotropic and orthotropic, intentionally damaged laminates
PublicationBeing the most detrimental mode in laminated structures, delamination initially degrades local structural strength, and lastly causes global structural failure, thus necessitating delamination identification at its incipient stages. For identification purposes, a comprehensive numerical and experimental study on delamination within both the laminated isotropic acrylic-glass and orthotropic epoxyglass plates is presented. As the...
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A study on the interaction of rhodamine B with methylthioadenosine phosphorylase protein sourced from an Antarctic soil metagenomic library.
PublicationThe presented study examines the phenomenon of the fluorescence under UV light excitation (312 nm) of E. coli cells expressing a novel metagenomic-derived putative methylthioadenosine phosphorylase gene, called rsfp, grown on LB agar supplemented with a fluorescent dye rhodamine B. For this purpose, an rsfp gene was cloned and expressed in an LMG194 E. coli strain using an arabinose promoter. The resulting RSFP protein was purified...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Structural and physical characterization of NpPt2In7
PublicationA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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Impact of steel grade on a ship colliding with an offshore wind turbine monopile supporting structure
PublicationOffshore wind power is experiencing rapid development around the world. The number of installations and their size is growing. Thousands of monopile support structures with diameters of 10 m and weights of 2000 tons will be installed in the coming years. Offshore wind power installations, often located close to the shore and shipping routes, pose a new challenge to ship safety. The study analyses the damages from an accidental...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publication1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Resource productivity and environmental degradation in EU-27 countries: context of material footprint
PublicationThis study explores the relationship between the resource productivity and environmental degradation in European Union-27 countries. This study tests this relationship in context of high, moderate, and low material footprint sub-samples; these samples are formed utilizing the expectation–maximization machine learning algorithm. Using the panel data set of EU-27 countries from 2000 to 2020, linear and non-linear autoregressive distributed...
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Physicochemical and Mechanical Performance of Freestanding Boron-Doped Diamond Nanosheets Coated with C:H:N:O Plasma Polymer
PublicationThe physicochemical and mechanical properties of thin and freestanding heavy boron-doped diamond (BDD) nanosheets coated with a thin C:H:N:O plasma polymer were studied. First, diamond nanosheets were grown and doped with boron on a Ta substrate using the microwave plasma-enhanced chemical vapor deposition technique (MPECVD). Next, the BDD/Ta samples were covered with nylon 6.6 to improve their stability in harsh environments and...
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Low-Loss 3D-Printed Waveguide Filters Based on Deformed Dual-Mode Cavity Resonators
PublicationThis paper introduces a new type of waveguide filter with smooth profile, based on specially designed dual-mode (DM) cavity resonators. The DM cavity design is achieved by applying a shape deformation scheme. The coupling between the two orthogonal cavity modes is implemented by breaking the symmetry of the structure, thus eliminating the need for additional coupling elements. The modes operating in the cavity are carefully analyzed...
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Artificial Neural Networks as an architectural design tool- generating new detail forms based on the Roman Corinthian order capital
PublicationThe following paper presents the results of the research in the field of the machine learning, investigating the scope of application of the artificial neural networks algorithms as a tool in architectural design. The computational experiment was held using the backward propagation of errors method of training the artificial neural network, which was trained based on the geometry of the details of the Roman Corinthian order capital....
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Amplifying the Randomness of Weak Sources Correlated With Devices
PublicationThe problem of device-independent randomness amplification against no-signaling adversaries has so far been studied under the assumption that the weak source of randomness is uncorrelated with the (quantum) devices used in the amplification procedure. In this paper, we relax this assumption, and reconsider the original protocol of Colbeck and Renner using a Santha-Vazirani (SV) source. To do so, we introduce an SV-like condition...
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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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Preconditioners with Low Memory Requirements for Higher-Order Finite-Element Method Applied to Solving Maxwell’s Equations on Multicore CPUs and GPUs
PublicationThis paper discusses two fast implementations of the conjugate gradient iterative method using a hierarchical multilevel preconditioner to solve the complex-valued, sparse systems obtained using the higher order finite-element method applied to the solution of the time-harmonic Maxwell equations. In the first implementation, denoted PCG-V, a classical V-cycle is applied and the system of equations on the lowest level is solved...
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The luminescence study of Sc2(1–x)Ga2xO3:Cr3+/4+ coumpounds
Open Research DataThe growing interest in the use of near-infrared (NIR) radiation for spectroscopy, optical communication, and medical applications spanning both NIR-I (700–900 nm) and NIR-II (900–1700 nm) has driven the need for new NIR light sources. NIR phosphor-converted light-emitting diodes (pc-LEDs) are expected to replace traditional lamps mainly due to their...
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Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
PublicationMagnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed...
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Tacit Knowledge Sharing and Personal Branding. How to Derive Innovation From Project Teams?
PublicationInnovation, relationships, cooperation, and knowledge are key factors which determine a competitive advantage in the networked economy. A network serves as a contemporary form of market process coordination. Network economy, according to the idea of prosumerism, is founded on collaboration of individual creators based on a network of values instead of hierarchical dependencies. Another feature of a network is that it imposes symmetry...
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Marek Czachor prof. dr hab.
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublicationMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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The AC motor voltage and audible noise waveforms in ship’s electrical drive systems with frequency converters
Open Research DataThe presented dataset is part of research focusing on the impact of the ship's electrical drive systems with frequency converters on vibrations and the level of audible noise on ships.
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Finite element models used in diagnostics of transverse cracks in bridge approach pavement
Open Research DataTransverse cracks in the asphalt pavement were observed on bridge structures next to single-module expansion joints with a 5 meter approach slab set at the depth of 1 m. The finite element (FE) models of the approach pavement were created to investigate the reasons of premature cracking and crack initiation mechanism over the back edge of the abutment...