Wyniki wyszukiwania dla: electronic learning
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An Impact Analysis of Artificial Light at Night (ALAN) on Bats. A Case Study of the Historic Monument and Natura 2000 Wisłoujście Fortress in Gdansk, Poland
PublikacjaThe artificial light at night (ALAN) present in many cities and towns has a negative impact on numerous organisms that live alongside humans, including bats. Therefore, we investigated if the artificial illumination of the historic Wisłoujście Fortress in Gdańsk, Poland (part of the Natura 2000 network), during nighttime events, which included an outdoor electronic dance music (EDM) festival, might be responsible for increased...
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Flexible syngas-biogas-hydrogen fueling spark-ignition engine behaviors with optimized fuel compositions and control parameters
PublikacjaThis paper presents the results research on the optimal fuel compositions and the control parameters of the spark ignition engine fueled with syngas-biogas-hydrogen for the purpose of setting up a flexible electronic control unit for the engine working in a solar-biomass hybrid renewable energy system. In syngas-biogas-hydrogen mixture, the optimal content of hydrogen and biogas is 20% and 30%, respectively. Exceeding these thresholds,...
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High gain/bandwidth off‑chip antenna loaded with metamaterial unit‑cell impedance matching circuit for sub‑terahertz near‑field electronic systems
PublikacjaAn innovative off-chip antenna (OCA) is presented that exhibits high gain and efficiency performance at the terahertz (THz) band and has a wide operational bandwidth. The proposed OCA is implemented on stacked silicon layers and consists of an open circuit meandering line. It is shown that by loading the antenna with an array of subwavelength circular dielectric slots and terminating it with a metamaterial unit cell, its impedance...
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New pathways for functionalization of phosphorus ligands
PublikacjaThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublikacjaAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Design and Evaluation of the Compact and Autonomous Energy Subsystem of a Wave Energy Converter
PublikacjaThis paper presents the results of the design process focused on the development of the energy subsystem (ES) of a wave energy converter (WEC). The ES is an important electrical part that significantly affects the energy reliability and energy efficiency of the entire WEC device. The designed ES was intended for compact WECs powering IoT network devices working in the distributed grid. The developed ES is an electronic circuit...
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Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublikacjaPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublikacjaA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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Scalable Route toward Superior Photoresponse of UV-Laser-Treated TiO2 Nanotubes
PublikacjaTitanium dioxide nanotubes gain considerable attention as a photoactive material due to chemical stability, photocorrosion resistance, or lowcost manufacturing method. This work presents scalable pulsed laser modification of TiO2 nanotubes resulting in enhanced photoactivity in a system equipped with a motorized table, which allows for modifications of both precisely selected and any-large sample area. Images obtained from scanning...
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Rozproszona automatyka SZR w sieciach rodzielczych średniego napięcia zgodnych z IEC 61850
PublikacjaNorma IEC 61850 została opublikowana w latach 2002 - 2010 w 14 częściach i jest ciągle aktualizowana. Ujednolica ona zasady wymiany danych pomiędzy urządzeniami systemów elektroenergetyki. Zasadniczym celem standardu 61850 jest zapewnienie kompatybilności urządzeń pochodzących od różnych producentów. Standard zakłada zastosowanie mikroprocesorowych urządzeń stacyjnych IED (ang. Intelligent Electronic Devices), takich jak zabezpieczenia...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Fast GC as a useful tool for authenticity assessment of kiwifruit
PublikacjaKiwifruit is one of the healthiest fruits due to its high content of biologically active substances and nutrients. The most popular species of Actinidia (kiwifruit) are the Actinidia deliciosa fruits called kiwi and Actinidia chinensis commonly called golden kiwi, while the lesser known species is Actinidia arguta known as mini kiwi. Bioactivities and nutrients of Actinidia are influenced by species and cultivars. It is very important...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublikacjaOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Remote Work Support Needs of Employees with Autism Spectrum Disorder in Poland: Perspectives of Individuals with Autism and Their Coworkers
PublikacjaBackground and Aims: With remote work becoming more common across industries, employees with autism may experience different work support needs from neurotypical peers. However, the specific remote work needs of this group of employees are underexplored in the literature. We aim to propose ways to assess workplace digital adaptation needs for individuals with autism and a framework for communicating these needs to employers. Methods:...
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How can the work environment be redesigned to enhance the well-being of individuals with autism?
PublikacjaPurpose – This article examines the opportunities to create optimal conditions for individuals with autism, to work successfully within the contemporary workplace and improve their well-being. These opportunities arise from digital technology (DT) development, enabling the work environment to be remodeled by providing new possibilities and ways of working. The author discusses both technology-based as well as non-technological accommodations...
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Multiuser Stereoscopic Projection Techniques for CAVE-Type Virtual Reality Systems
PublikacjaDespite the development of increasingly popular head mounted displays, CAVE-type systems may still be considered one of the most immersive virtual reality systems with many advantages. However, a serious limitation of most CAVE-type systems is the generation of a three-dimensional (3-D) image from the perspective of only one person. This problem is significant because in some applications, the participants must cooperate with each...
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Emerging strategies for enhancing detection of explosives by artificial olfaction
PublikacjaExplosives detection systems need to be able to reliably detect a wide range of explosive materials and their vapours. The continued development and improvement of artificial olfaction techniques, including electronic nose (EN), remains important to overcome existing challenges and meet requirements posed by new improvements in the field of explosives. There is an increasingly popular trend aimed at improvement of fundamental metrological...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublikacjaWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublikacjaWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Electromagnetic Field Associated With Dermoscope Magnets May Affect the Safety of Cardiac Implanted Electronic Devices Patients
PublikacjaDermoscopy is currently used as an auxiliary tool in general dermatology. Since some commercially available dermoscopes have built-in magnets, electromagnetic interference (EMI) may occur when examining cardiac implantable electronic devices (CIED) patients. The aim of the study was to create maps of electromagnetic fields defining a safe distance in terms of EMI. The study was performed in laboratory conditions using measuring...
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Evidence of the impact of sport policies on physical activity and sport participation: a systematic mixed studies review
PublikacjaParticipation in sport contributes to increased physical activity (PA) levels. Increasing PA is a public health concern due to its recognised impact on health outcomes. International policy actors such as the Council of Europe, the World Health Organisation (WHO) and the International Society for Physical Activity and Health (ISPAH) have recommended that ‘sport for all’ is promoted both for public health and as a basic right. This...
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Intense and stable room-temperature photoluminescence from nanoporous vanadium oxide formed by in-ambient degradation of VI3 crystals
PublikacjaVanadium oxides have attracted research interest because their optoelectronic properties make them optically active with room-temperature photoluminescence (PL) emission, which, however, is not sufficiently intense for real applications. For this reason, many nanostructured vanadium oxides are currently fabricated through several precursors and different treatments to improve the PL efficiency and enhance the PL intensity. Herein,...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Structure redetermination, transport and thermal properties of the YNi3Al9 compound
PublikacjaSingle crystals of completely ordered variant of the YNi3Al9 compound were grown by self-flux method with excess of aluminum. The crystal structure of the title compound was redetermined from single crystal X-ray diffraction data. The structure adopts ErNi3Al9 type, space group R32, parameters of the unit cell a = 7.2838(2) Å, c = 27.4004(8) Å. The growth of relatively large single crystals of the YNi3Al9 compound, having completely...
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Improved RSS-Based DoA Estimation Accuracy in Low-Profile ESPAR Antenna Using SVM Approach
PublikacjaIn this paper, we have shown how the overall performance of direction-of-arrival (DoA) estimation using lowprofile electronically steerable parasitic array radiator (ESPAR) antenna, which has been proposed for Internet of Things (IoT) applications, can significantly be improved when support vector machine (SVM) approach is applied. Because the SVM-based DoA estimation method used herein relies solely...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublikacjaShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 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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Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublikacjaA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Pealizacija inicjatiw wostocznogo partnerstwa w Azerbajdżane
PublikacjaAzerbaijan established political relations with the EU during the implementation of TACIS Programme projects and signed the Partnership and Cooperation Agreement with the EU in 1996. It joined the European Neighbourhood Policy in 2004 and the Eastern Partnership programme in 2009. Despite the sceptical attitude taken by Azerbaijan's government towards the Eastern Partnership initiative, the EU earmarked further funds for Azerbaijan for 2011 – 2014 as part of the European Neighbourhood and Partnership Instrument. During the third Eastern Partnership summit in Vilnius in November 2013, Azerbaijan signed only an agreement concerning visa facilitations and readmission. However, it also undertook certain measures as part of the five Eastern Partnership initiatives. In the framework of the Integrated Border Management Programme, Azerbaijan implemented projects connected with improving the access of resettled people to the judicial system, creation of electronic border control systems, social protection, increasing public awareness to eliminate domestic violence, improving assimilation of asylum - seekers and immigrants, and supporting occupational health organisations. Activities aimed at supporting SMEs included training for entrepreneurs, promotional conferences and loans to the SME sector. Recommendations of the initiative promoting the creation of regional electrical and renewable energy markets were implemented by Azerbaijan in the form of 33 projects as part of the INOGATE Programme. With respect to environmental management, Azerbaijan developed a digital regional atlas of natural disasters, and with respect to natural disaster mitigation it planned population protection measures. Azerbaijan was ranked last but one in the evaluation presented in the annual report prepared by the EU. The transformation process in this country has been slow and illusory in certain aspects. Nevertheless, the EU has continued its Eastern Partnership initiative activities, allocating between EUR 252,000 and 308,000 for transformations in Azerbaijan
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublikacjaTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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On Decision-Making Strategies for Improved-Reliability Size Reduction of Microwave Passives: Intermittent Correction of Equality Constraints and Adaptive Handling of Inequality Constraints
PublikacjaDesign optimization of passive microwave components is an intricate process, especially if the primary objective is a reduction of the physical size of the structure. The latter has become an important design consideration for a growing number of modern applications (mobile communications, wearable/implantable devices, internet of things), where miniaturization is imperative due to a limited space allocated for the electronic circuitry....
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Challenges in operating and testing loop heat pipes in 500–700 K temperature ranges
PublikacjaThe potential applications of loop heat pipes (LHPs) are the nuclear power space systems, fuel cell thermal management systems, waste heat recovery systems, medium temperature electronic systems, medium temperature military systems, among others. Such applications usually operate in temperature ranges between 500–700 K, hence it is necessary to develop an LHP system that will meet this requirement. Such a thermal management device...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Optimization-Based High-Frequency Circuit Miniaturization through Implicit and Explicit Constraint Handling: Recent Advances
PublikacjaMiniaturization trends in high-frequency electronics have led to accommodation challenges in the integration of the corresponding components. Size reduction thereof has become a practical necessity. At the same time, the increasing performance demands imposed on electronic systems remain in conflict with component miniaturization. On the practical side, the challenges related to handling design constraints are aggravated by the...
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STUDENTS' PERCEPTION OF E-GRADING: INFORMATICS COURSE CASE STUDY
PublikacjaUsing computers for grading can simplify work for teachers. However it is a sensitive part of their work and must be performed carefully. More information is required on students' reception and opinions about e-grading. This paper is a case study of e-grading used in Informatics course and discusses results obtained from surveying the students after being graded by a teacher and a computer.
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RSS-Based DoA Estimation Using ESPAR Antenna for V2X Applications in 802.11p Frequency Band
PublikacjaIn this paper, we have proposed direction-of arrival (DoA) estimation of incoming signals for V2X applications in 802. 11p frequency band, based on recording of received signal strength (RSS) at electronically steerable parasitic array radiator (ESPAR) antenna's output port. The motivation of the work was to prove that ESPAR antenna used to increase connectivity and security in V2X communication can...
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DoA Estimation Using Reconfigurable Antennas in Millimiter-Wave Frequency 5G Systems
PublikacjaTo achieve low latency and high throughputs, future 5G systems will have to utilize complex antenna systems able to provide beamforming and direction-of-arrival (DoA) estimation capabilities. Most of the concepts available in the literature rely on analog or digital beamforming, which is well developed and can be used both at a base station and in a user terminal. However, in applications, in which...
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Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublikacjaA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
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Nanokrystaliczne warstwy ceramiczne otrzymywane metodą pirolizy aerozolowej w tlenkowych ogniwach paliwowych
PublikacjaNiniejsza rozprawa doktorska dotyczy badań materiałów wytwarzanych w postaci cienkich, nanokrystalicznych warstw ceramicznych metodą pirolizy aerozolowej dla zastosowań w tlenkowych ogniwach paliwowych (SOFC). Badane są trzy możliwe obszary zastosowań wytwarzanych warstw tj. osadzanie powłok ochronnych na stalowych interkonektorach dostarczających gazy do elektrody tlenowej, wytwarzanie bariery ochronnej zapobiegającej dyfuzji...
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Charge Transport in High-Entropy Oxides
PublikacjaThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Electrical characterization of diamond/boron doped diamond nanostructures for use in harsh environment applications
PublikacjaThe polycrystalline boron doped diamond (BDD) shows stable electrical properties and high tolerance for harsh environments (e.g. high temperature or aggressive chemical compounds) comparing to other materials used in semiconductor devices. In this study authors have designed electronic devices fabricated from non-intentionally (NiD) films and highly boron doped diamond structures. Presented semiconductor devices consist of highly...
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Interworking and Cross-layer Service Discovery Extensions for IEEEE802.11s Wireless Mesh Standard
PublikacjaWith the rapid popularization of mobile end-user electronic devices wireless network technologies begin to play a crucial role as networks access technologies. While classic point-to-multipoint wireless access systems, based on fixed infrastructure of base stations providing access to clients, remain the main most popular solution, an increasing attention is devoted to wireless mesh systems, where each connecting client can extend...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublikacjaTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe 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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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublikacjaTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...