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Search results for: band structure calculations
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublicationStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Low-Cost and Precise Automated Re-Design of Antenna Structures Using Interleaved Geometry Scaling and Gradient-Based Optimization
PublicationDesign of contemporary antennas is an intricate endeavor involving multiple stages, among others, tuning of geometry parameters. In particular, re-designing antennas to different operating frequencies, makes parametric optimization imperative to ensure the best achievable system performance. If the center frequency at the current design is distant from the target one, local tuning methods generally fail, whereas global algorithms...
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A model for agribusiness supply chain risk management using fuzzy logic. Case study: Grain route from Ukraine to Poland
PublicationIn order to establish new logistics routes, it is necessary to address several technical and organizational issues, among others. One of the most important criteria for evaluating the performance of a supply chain is the delivery time, proactive consideration of potential hazards and associated uncertainties that may occur along the route. However, the existing solutions are often passive and reactive, based on statistics, thus...
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Polymeric materials in medicine – structure and desing 2023/24
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Interference aware Bluetooth scatternet (Re)configuration algorithm IBLUEREA
PublicationThe paper presents a new algorithm IBLUEREA, which enables reconfiguration of Bluetooth (BT) scatternet to reduce mutual interferences between BT and Wi-Fi (IEEE 802.11b) networks operating on the same area. IBLUEREA makes use of proposed procedure for modelling ISM environment around a given BT scatternet. The mechanism is based on estimation of the probabilities of successful (unsuccessful) frame transmissions. This determination...
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The use of a genetic algorithm in the process of optimizing the shape of a three-dimensional periodic beam
PublicationMechanical periodic structures exhibit unusual dynamic behavior thanks to the periodicity of their structures, which can be attributed to their cellular arrangement. The source of this periodicity may result from periodic variations of material properties within their cells and/or variations in the cell geometry. The authors present the results of their studies on the optimization of physical parameters of a three-dimensional axisymetrical...
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Laboratory Stand for Wideband Analysis Radiocommunication Signals
PublicationA laboratory stand for wideband analysis radiocommunication signals is presented in the paper. The stand is designed for signals acquisition in wide spectrum and research a field of digital signal processing. Procedures used for simultaneous acquiring many frequency channels in selected wide band are described. The method of detection of direct sequence spread spectrum signals (DS SS) which power spectral density is lower than...
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Laboratory stand for wideband analysis radiocommunication signals
PublicationA laboratory stand for wideband analysis radiocommunication signals is presented in the paper. The stand is designed for signals acquisition in wide spectrum and research a field of digital signal processing. Procedures used for simultaneous acquiring many frequency channels in selected wide band are described. The method of detection of direct sequence spread spectrum signals (DS SS) which power spectral density is lower than...
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Wideband Model Order Reduction for Macromodels in Finite Element Method
PublicationAbstract: This paper presents a novel algorithm for accelerating 3D Finite Element Method simulations by introducing macromodels created in local model order reduction in the selected subdomains of the computational domain. It generates the projection basis for a compact system of equations associated with a separate subdomain. Due to non-linear frequency dependency in the Right Hand Side (RHS), the standard reduction methods do...
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Wideband Macromodels in Finite Element Method
PublicationThis letter proposes a novel projection technique for accelerating Finite Element Method simulations. The algorithm is based on the Second-order Arnoldi Method for Passive Order Reduction (SAPOR). It involves generation of two projection bases and thanks to this it is applicable to the systems of equations, which contain the quadratic frequency-dependence in the input term, that arise when projection is applied locally in the selected...
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Model Order Reduction for Problems With Dispersive Surface Boundary Conditions
PublicationThis letter proposes a new scheme for reduced-order finite-element modeling of electromagnetic structures with nonlinear, dispersive surface boundary conditions, which optimally exploits the numerically stable and efficient MOR framework for second-order systems provided by SAPOR method. The presented results of numerical experiments for an example of a waveguide filter demonstrate the superior accuracy of the resulting reduced models...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Greedy Multipoint Model-Order Reduction Technique for Fast Computation of Scattering Parameters of Electromagnetic Systems
PublicationThis paper attempts to develop a new automated multipoint model-order reduction (MOR) technique, based on matching moments of the system input–output function, which would be suited for fast and accurate computation of scattering parameters for electromagnetic (EM) systems over a wide frequency band. To this end, two questions are addressed. Firstly, the cost of the wideband reduced model generation is optimized by automating a...
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Direct electrical stimulation of the human brain has inverse effects on the theta and gamma neural activities
PublicationObjective: Our goal was to analyze the electrophysiological response to direct electrical stimulation (DES) systematically applied at a wide range of parameters and anatomical sites, with particular focus on neural activities associated with memory and cognition. Methods: We used a large set of intracranial EEG (iEEG) recordings with DES from 45 subjects with electrodes...
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The effect of metal cluster deposition route on structure and photocatalytic activity of mono- and bimetallic nanoparticles supported on TiO2 by radiolytic method
PublicationTiO2 (P25) was modified with small and relatively monodisperse mono- and bimetallic clusters (Ag, Pd, Pt, Ag/Pd, Ag/Pt and Pd/Pt) induced by radiolysis to improve its photocatalytic activity. The as-prepared samples were characterized by X-ray fluorescence spectrometry (XRF), photoluminescence spectrometry (PL), diffuse reflectance spectroscopy (DRS), X-ray powder diffractometry (XRD), scanning transition electron microscopy (STEM)...
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CAE in design calculations 2024/2025 (winter)
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PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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The hydrodynamic pressure field of the ship Zodiak, measurements and calculations
PublicationThe article presents the results of measurements of the slowly changing hydrodynamic pressure field HPF generated by the movement of the ship, Zodiak, in the Bay of Gdansk. The measurement results have been obtained in the framework of the program of the work in Siramis, under the auspices of the European Defence Administration of the EU, by the research team of the Naval Academy in Gdynia. The measurement results were compared with...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Word Structure
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Electronic Structure
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Structure and Bonding
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Improved surface coverage of an optical fibre with nanocrystalline diamond by the application of dip-coating seeding
PublicationGrowth processes of diamond thin films on the fused silica optical fibres (10 cm in length) were investigated at various temperatures. Fused silica pre-treatment by dip-coating in a dispersion consisting of detonation nanodiamond (DND) in dimethyl sulfoxide (DMSO) with polyvinyl alcohol (PVA) was applied. Nanocrystalline diamond (NCD) films were deposited on the fibres using the microwave plasma assisted chemical vapour deposition...
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Synthesis, characteristics, and photocatalytic activity of zinc oxide nanoparticles stabilized on the stone surface for degradation of metronidazole from aqueous solution
PublicationAbstract Background: The presence of antibiotics such as metronidazole in wastewater even at low concentrations requires searching for a suitable process such as advanced oxidation process (AOP) to reduce the level of pollutants to a standard level in water. Methods: In this study, zinc oxide (ZnO) nanoparticles were synthesized by thermal method using zinc sulfate (ZnSO4) as a precursor, then, stabilized on stone and was used...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublicationCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Realizacja mobilnego urządzenia do wytwarzania kurtyny elektromagnetycznej do zastosowań specjalnych
PublicationIn the article the assumptions, design and realisation of the technological demonstrator of a mobile device for generating an electromagnetic curtain (AEGIS) were presented, both in the area of hardware and software. The device is designed to block radio communication by which it is possible to detonate the Radio Controlled Improvised Explosive Devices (RCIEDs). The preliminary laboratory tests of the demonstrator for generating...
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the assessment of the noise-induced harmful effects based on the properties of human hearing system
PublicationA new way of assessment of noise-induced harmful effects on human hearing system is presented in the paper. The method takes into consideration properties of the human hearing system. The pro-posed method determines the cumulative impact on hearing system produced by the excessive noise. Based on the predicted effects of the noise exposure, the new types of noise indicators were developed. The evaluation of these indicators was...
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The noise-induced harmful effect assessment based on the properties of the human hearing system
PublicationA new way of assessment of noise-induced harmful effects on human hearing system is presented in the paper. The method takes into consideration properties of the human hearing system. The pro-posed method determines the cumulative impact on hearing system produced by the excessive noise. Based on the predicted effects of the noise exposure, the new types of noise indicators were developed. The evaluation of these indicators was...
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Efficiency of the Use of LTE System Radio Resources in Highway Transport Enironment
PublicationThe paper describes the problem of analysis of throughput-coverage characteristics of the LTE system. Simulation results of the efficiency of the use of LTE radio resources are presented. Simulation studies on the basis of original model of the LTE network simulator were carried out. In addition, the evaluation of throughput for a single connection, and available capacity were evaluated in the context of the use of the same...
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Series-Slot-Fed Circularly Polarized Multiple-Input-Multiple-Output Antenna Array Enabling Circular Polarization Diversity for 5G 28-GHz Indoor Applications
PublicationIn this paper, a four-element circularly polarized series-slot-fed multiple-input-multiple-output (MIMO) antenna array with circular polarization diversity is presented. The proposed design utilizes a combination of 45-degree inclined slots and a straight microstrip line feeding technique. The two antennas are designed to operate with the opposite sense of circular polarization (CP). CP is achieved by placing a patch of just about...
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Microfluidically Frequency-Reconfigurable Compact Self-Quadruplexing Tunable Antenna with High Isolation Based on Substrate Integrated Waveguide
PublicationThis communication presents a novel concept of microfluidically frequency-reconfigurable self-quadruplexing tunable antenna for quad-band applications. At the initial design stage, a substrate-integrated square cavity is divided into four unequal quarter-mode cavity resonators by inserting an X-shaped slot on the top surface of the cavity. Applying four 50-ohm microstrip feed-lines to these four quarter-mode cavity resonators enables...
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AEGIS – Mobile Device for Generating Electromagnetic Curtain for Special Applications and Countering the Threats of RCIED
PublicationIn the article the assumptions, design and realization of the technological demonstrator of a mobile device for generating an electromagnetic curtain (with a cryptonym AEGIS) were presented, both in the area of hardware and software. The device is designed to block the radio communication systems by which it is possible to detonate the Radio Controlled Improvised Explosive Devices (RCIEDs). The preliminary laboratory tests of the...
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Automatyczna georeferencja w oparciu o rozpoznawanie i dopasowywanie niejednorodnych zbiorów punktów
PublicationW pracy przedstawiono kształt prototypowego systemu przeznaczonego do przeprowadzania automatycznej georeferencji obrazów pozyskiwanych na drodze obserwacji lotniczej lub satelitarnej. System przewiduje przeprowadzanie georeferencji w trybie nienadzorowanym w oparciu o rozpoznawanie i dopasowywanie kształtów o charakterze zbiorów punktów. Omówiono komponenty oraz zaproponowano algorytmy możliwe do zastosowania w poszczególnych...
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Static and dynamic concrete calculations: Breakable aggregates in DEM model
PublicationThe paper deals with the calculations of a 3-point bending beam under static and dynamic loads. The real microstructure was obtained from laboratory tests using micro-tomography images. The quasi-static results were compared directly with experimental data at both macro and micro levels. Subsequently, higher strain rates were applied to investigate dynamic effects. The study focused on the influence of dynamic loading on the macroscopic...
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Measurement of Coherence Bandwidth in UHF Radio Channels for Narrowband Networks
PublicationThis paper presents results of investigation on the coherence bandwidth of narrowband radio channels in 430MHz band. The coherence bandwidth values were estimated froma power delay profile obtained by recording CDMA2000 forward channel signals during real-fieldmeasurements in various environments:mediumcity, flat terrain, and hilly terrain in northern Poland.The results of measurements are compared with characteristic parameters...
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Photoelectrochemical properties of BIMEVOX (ME=Cu, Zn, Mn) electrodes in contact with aqueous electrolyte
PublicationLayered oxide Bi4O2O11 and mixed oxides of bismuth, vanadium and a third metal (ME = Cu, Zn, Mn) were synthesized and characterized using XRD, Raman and SEM. The energy band gap (Eg) of samples determined using UV–VIS reflectance spectra equals to 2.46, 2.34, 2.27 and 2.18 eV for Bi4V2O11, BICUVOX (Bi2V1 − xCuxO5.5 − 3x/2), BIZNVOX (Bi2V1 − xZnxO5.5 − 3x/2) and BIMNVOX (Bi2V1 − xMnxO5.5 − x/2) (x = 0.1), respectively. Open circuit...
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Mutual Clutter Suppression Techniques for FM Sonars
PublicationThe article presents methods that help in the elimination of mutual clutter as well as the consequences of two FM sounding signal sonars operating in the same body of water and frequency band. An in-depth analysis of mutual clutter was carried out. The effects of sounding signal differentiation were determined, as was the Doppler effect on mutual clutter suppression. One of the methods analysed is of particular interest in a situation...
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MODELOWANIE MATEMATYCZNE PRZEGRÓD LODOWYCH
PublicationW celu ochrony przed niebezpiecznym zjawiskiem zatoru lodowego opracowano szereg metod, które można podzielić na metody czynne i bierne. Pierwsza grupa obejmuje działania techniczne prowadzące do mechanicznego lub termicznego usuwania lodu i neutralizacji zatorów. Wykorzystuje się w tym calu głównie lodołamacze lub innego typu jednostki pływające. Do metod biernych zalicza się przede wszystkim przegrody lodowe budowane w celu stabilizacji...
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Mono- and bimetallic nanoparticles decorated KTaO 3 photocatalysts with improved Vis and UV–Vis light activity
PublicationNew mono- and bimetallic nanoparticle-decorated perovskite-type KTaO3 photocatalysts were successfully synthesized by hydrothermal reaction followed by photodeposition of MNPs/BNPs. The effect of noble metal type, amount of metal precursor as well as photoreduction method on the physicochemical and photocatalytic properties of MNPs- and BNPs-KTaO3 have been investigated. Photocatalytic activity under Vis light irradiation was estimated...
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Calculations of the resistance values of 10 ratio resistors
Open Research DataThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Microstrip four-port circulator using a ferrite coupled line section
PublicationThis paper describes an alternative configuration of a four-port circulator realized in a microstrip ferrite coupled line technology. The proposed fully planar device employs two three-port circulators consisting of a ferrite coupled line junction and T junction. Both circulators are connected through the same arm, hence, the problem of anti-parallel magnetization met in this type of circulators is avoided without the increase...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublicationThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
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Adaptive estimation of the transformer stray capacitances for DC–DC converter modelling
PublicationNew low cost and accurate estimation method of transformer stray capacitances for wide band DC–DC converter modelling and design is proposed. The Wiener filter (WF) method is applied to estimate the transformer impedance – referred to the selected transformer winding configurations. Laboratory tests are used to adapt the filter, that is to find optimal impedance which minimises mean square error between measured, noise perturbed...
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Depolarisation Model for a BAN Indoor Scenario
PublicationIn this paper, an analysis of depolarisation in Body Area Networks for Body-to-Infrastructure communications based on a measurement campaign in the 5.8 GHz band in an indoor environment is performed. Measurements were made with an offbody antenna transmitting linearly polarised signals and dualpolarised receiving antennas carried by the user on the body. A Normal Distribution with a mean of 2.0 dB and a standard deviation of 4.3...
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GaN Nanowire Array for Charge Transfer in Hybrid GaN/P3HT:PC71BM Photovoltaic Heterostructure Fabricated on Silicon
PublicationAbstract: We demonstrate that a GaN nanowire array can be used for efficient charge transfer between the organic photovoltaic layer and silicon in a Si/GaN/P3HT:PC71BM inverted hybrid heterostructure. The band alignment of such a material combination is favorable to facilitate exciton dissociation, carrier separation and electron transport into Si. The ordered nature of the GaN array helps to mitigate the intrinsic performance...
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1D Model Callibration on the Basis on 3D calculations for Tesla Turbine
PublicationThe paper presents the system of equations for axisymmetriclaminar flow, after averaging, through the width of interdisk slit ofTesla turbine. Coefficients were introduced, as a result ofaveraging, that improve the efficiency of 1D model. The minimalnumber of such coefficients was determined. The 1D modelmakes it possible to attain analytical solutions to an accuracylimited by these coefficients. Calibration of 1D model depends...
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Calculations of Short-Circuit Current Flows in Earth Wires of HV Lines
PublicationThis paper presents a method which enables calculating flows of short-circuit currents in earth wires of high voltage transmission lines, and its implementation in the form of a computer programme. The algorithm enables performing calculations for a double-fed line and starconnected lines (three terminal lines). The developed programme enables verifying dimensioning of earth wires in the context of their short-circuit thermal withstand...
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Nondestructive methods complemented by FEM calculations in diagnostics of cracks in bridge approach pavement
PublicationNondestructive methods of road pavement diagnostics are an alternative to traditional approach to pavement failure investigation. The article presents a detailed multidisciplinary inspection carried out using ground-penetrating radar (GPR), laser scanning technology and finite element method (FEM) calculations. It was done in order to assess the factors that contributed to occurrence of premature cracks of a bridge approach pavement....