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Wyniki wyszukiwania dla: APPLIED GEOMETRY
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Two-Stage Variable-Fidelity Modeling of Antennas with Domain Confinement
PublikacjaSurrogate modeling has become the method of choice in solving an increasing number of antenna design tasks, especially those involving expensive full-wave electromagnetic (EM) simulations. Notwithstanding, the curse of dimensionality considerably affects conventional metamodeling methods, and their capability to efficiently handle nonlinear antenna characteristics over broad ranges of the system parameters is limited. Performance-driven...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Size reduction of ultra-wideband antennas with efficiency and matching constraints
PublikacjaAntenna design is a multifaceted task that involves handling of various performance figures concerning both electrical performance of the structure as well as its geometry. Simultaneous control of several objectives through rigorous optimization is very challenging and virtually impossible through conventional approaches such as parameter sweeping. In this work, we investigate size reduction of ultra‐wideband antenna structures...
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Recent advances in rapid multiobjective optimization of expensive simulation models in microwave and antenna engineering by Pareto front exploration
PublikacjaPractical engineering design problems are inherently multiobjective, that is, require simultaneous control of several (and often conflicting) criteria. In many situations, genuine multiobjective optimization is required to acquire comprehensive information about the system of interest. The most popular solution techniques are populationbased metaheuristics, however, they are not practical for handling expensive electromagnetic...
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Crystal facet effects in photocatalytic degradation of organic pollutants over anatase TiO2
PublikacjaPresented work show detailed effect of the exposed crystal facets of anatase TiO2 on the photocatalytic degradation of organic pollutants. The most important existing information about the geometry and electronic properties of the low index anatase facets are summarised. During the performed works, anatase nanoparticles with the dominant exposition of either {0 0 1}, {1 0 0} or {1 0 1} crystal facets were prepared and their photocatalytic...
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Crystal Facet Engineering of TiO2 from Theory to Application
PublikacjaRecently, the surface structure effect on photocatalytic activity has gathered increasing attention due to its reported influence on the charge carrier trapping and separation. Detailed control over the surface structure can be achieved by exposing the specific crystal facets. As a result, the photogenerated electrons and holes can be effectively separated between the different facets of semiconductor crystals. TiO2 is the most...
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On Rapid Design Optimization and Calibration of Microwave Sensors Based on Equivalent Complementary Resonators for High Sensitivity and Low Fabrication Tolerance
PublikacjaThis paper presents the design, optimization, and calibration of multivariable resonators for mi-crowave dielectric sensors. An optimization technique for circular complementary split ring reso-nator (CC-SRR) and square complementary split ring resonator (SC-SRR) is presented to achieve the required transmission response in a precise manner. The optimized resonators are manufac-tured using a standard photolithographic technique...
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Deformable model of a butterfly in motion on the example of Attacus atlas
PublikacjaInsect wings can undergo significant chordwise (camber) as well as spanwise (twist) deformation during flapping flight but the effect of these deformations is not well understood. The shape and size of butterfly wings leads to particularly large wing deformations, making them an ideal test case for investigation of these effects. High-speed videogrammetry was used to capture the wing kinematics and deformations. The movements of...
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An asymmetrical λ-foot of condensing steam flow in the IMP PAN nozzle
PublikacjaIn the present paper we have focused on the precise prediction of the spontaneous condensation phenomena in wet steam flow. Novelty of our approach lies on modelling both the moment of initiation of a phase transition, as well as the moment of its reverse progress - called here re-vaporization of the condensate phase. The practical issue is to elaborate of a model of spontaneous condensation/vaporization of water steam flow...
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Effect of Tool Positioning Factors on the Strength of Dissimilar Friction Stir Welded Joints of AA7075-T6 and AA6061-T6
PublikacjaFriction Stir Welding (FSW) is a solid-state bonding technique. There are many direct and indirect factors affecting the mechanical and microstructural properties of the FSW joints. Tool offset, tilt angle, and plunge depth are determinative tool positioning in the FSW process. Investigating the effect of these factors simultaneously with other parameters such as process speeds (rotational speed and translational speed) and tool...
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Mechatronic Design Towards Investigation of the Temporo-Mandibular Joint Behaviour
PublikacjaA significant problem of the temporo-mandibular joint (TMJ) research is lack of data concerning geometry and position of TMJ discs. It leads to necessity of developing a driving method of the process optimization, which is based on chosen techniques of mechatronic design. In particular, the latter concerns a technique of experimentally supported virtual prototyping. On this stage, the research is characterized by well-verified...
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A novel in vivo approach to assess strains of the human abdominal wall under known intraabdominal pressure
PublikacjaThe study concerns mechanical behaviour of a living human abdominal wall. A better mechanical understanding of a human abdominal wall and recognition of its material properties is required to find mechanically compatible surgical meshes to significantly improve the treatment of ventral hernias. A non-invasive methodology, based on in vivo optical measurements is proposed to determine strains of abdominal wall corresponding to...
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A chemo-mechano-thermodynamical contact theory for adhesion, friction, and (de)bonding reactions
PublikacjaThis work presents a self-contained continuum formulation for coupled chemical, mechanical, and thermal contact interactions. The formulation is very general and, hence, admits arbitrary geometry, deformation, and material behavior. All model equations are derived rigorously from the balance laws of mass, momentum, energy, and entropy in the framework of irreversible thermodynamics, thus exposing all the coupling present in the...
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Heat exchange enhancement of jet impingement cooling with the novel humped-cone heat sink
PublikacjaJet impingement cooling technology is applicable to control temperature of devices, where very high heat flux is generated within a small area. This paper is about the improvement of the jet impingement cooling efficiency by the heat sink geometry modification. Two reference cases were sourced from the literature – flat heat sink and modified one with cone in the jet stagnation region. Such a change improves cooling capability...
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Design specification management with automated decision-making for reliable optimization of miniaturized microwave components
PublikacjaThe employment of numerical optimization techniques for parameter tuning of microwave components has nowadays become a commonplace. In pursuit of reliability, it is most often carried out at the level of full-wave electromagnetic (EM) simulation models, incurring considerable computational expenses. In the case of miniaturized microstrip circuits, densely arranged layouts with strong cross-coupling effects make EM-driven tuning...
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Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
PublikacjaUsing 1H-imidazole-4-carboxylic acid (4imCOOH) and 1H-pyrazole-3-carboxylic acid (3pyrCOOH) coordination polymers [Pb(4imCOO)2(H2O)]n (1) and [Pb2(3pyrCOO)4]n (2) were constructed. Obtained polymers were characterized via FT-IR, X-ray, PL and TG methods. The coordination polyhedron around Pb(II) in 1 is described as distorted pentagonal pyramid with hemidirected coordination sphere (based on DFT calculations). Compound 2 consists...
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Novel tetrahedral cobalt(II) silanethiolates: structures and magnetism
PublikacjaThree heteroleptic complexes of Co(II) tri-tert-butoxysilanethiolates have been synthesized with piperidine [Co{SSi(OtBu)3}2(ppd)2] 1, piperazine [Co{SSi(OtBu)3}2(NH3)]2(μ-ppz)·2CH3CN 2, and N-ethylimidazole [Co{SSi(OtBu)3}2(etim)2] 3. The complexes have been characterized by a single-crystal X-ray, revealing their tetrahedral geometry on Co(II) coordinated by two nitrogen and two sulfur atoms. Complexes 1 and 3 are mononuclear,...
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Bandwidth-size design trade-offs for compact spline-parameterised patch couplers by means of electromagnetic-driven multi-objective optimisation
PublikacjaBroad bandwidth and small size are the key performance figures for contemporary microwave couplers. These requirements are conflicting, i.e. improvement of one generally leads to degradation of the other assuming fixed topology of the circuit at hand. From a designer's perspective, the knowledge about available design trade-offs is indispensable as it permits for tailoring the circuit for particular applications as well as comparing...
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Design-oriented computationally-efficient feature-based surrogate modelling of multi-band antennas with nested kriging
PublikacjaDesign of modern antenna structures heavily depends on electromagnetic (EM) simulation tools. EM analysis provides reliable evaluation of increasingly complex designs but tends to be CPU intensive. When multiple simulations are needed (e.g., for parameters tuning), the aggregated simulation cost may become a serious bottleneck. As one possible way of mitigating the issue, the recent literature fosters utilization of faster representations,...
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Globalized parametric optimization of microwave components by means of response features and inverse metamodels
PublikacjaSimulation-based optimization of geometry parameters is an inherent and important stage of microwave design process. To ensure reliability, the optimization process is normally carried out using full-wave electromagnetic (EM) simulation tools, which entails significant computational overhead. This becomes a serious bottleneck especially if global search is required (e.g., design of miniaturized structures, dimension scaling over...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublikacjaThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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Development of a Terahertz Metamaterial Micro-Biosensor for Ultrasensitive Multispectral Detection of Early-Stage Cervical Cancer
PublikacjaThis research introduces an innovative design for a metamaterial-based compact multi-band biosensor aimed at early-stage cervical cancer detection. The device operates within the terahertz (THz) frequency range, specifically from zero to six THz. The proposed sensor architecture features a metamaterial layer composed of a patterned aluminum structure deposited on a polyimide substrate. The primary design objective is to optimize...
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Efficient Simulation-Based Global Antenna Optimization Using Characteristic Point Method and Nature-Inspired Metaheuristics
PublikacjaAntenna structures are designed nowadays to fulfil rigorous demands, including multi-band operation, where the center frequencies need to be precisely allocated at the assumed targets while improving other features, such as impedance matching. Achieving this requires simultaneous optimization of antenna geometry parameters. When considering multimodal problems or if a reasonable initial design is not at hand, one needs to rely...
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Morphology and internal structure of small-scale washovers formed in the coastal zone of the semi-enclosed tideless basin, Gulf of Gdańsk, Baltic Sea
PublikacjaThis study explores the morphological features and internal structure of small-scale washovers along the southeastern Baltic Sea coast, providing insights into these most widespread yet often neglected deposits in the recent research of geomorphological and sedimentary record of storm surges. A 15-year-long record of morphological changes of the coast was acquired from regional orthophotos to analyse their geometry and spatial...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublikacjaThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublikacjaTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Reactions of Lithiated Diphosphanes R2P−P(SiMe3)Li (R = tBu and iPr) with [MeNacnacTiCl2·THF] and [MeNacnacTiCl3]. Formation and Structure of TitaniumIII and TitaniumIV β‑Diketiminato Complexes Bearing the Side-on Phosphanylphosphido and Phosphanylphosphinidene Functionalities
Publikacjaβ-Diketiminate complexes of TiIII-containing phosphanylphosphido ligands [MeNacnacTi(Cl){η2-P(SiMe3)- PR2}] (MeNacnac− = [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6- iPr2C6H3) were prepared by reactions of [MeNacnacTiCl2· THF] with lithium derivatives of diphosphanes R2P−P(SiMe3) Li (R = tBu, iPr) in toluene solutions. Surprisingly, reactions of [MeNacnacTiCl2·THF] with R2P−P(SiMe3)Li in THF solutions led to TiIV complexes containing phosphanylphosphinidene ligands...
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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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Expedite EM-driven generation of Pareto-optimal trade-off curves for variable-turn on-chip inductors
PublikacjaThis work presents a novel approach to computationally efficient Pareto front identification for variable-turn on-chip inductors. The final outcome is a set of solutions that correspond to the best trade-offs between conflicting design objectives. Here, we consider minimising inductor area and, simultaneously, maximising its quality factor, while maintaining a specified inductance value at a given operating frequency. As opposed...
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Editorial for the special issue on advances in forward and inverse surrogate modeling for high-frequency design
PublikacjaThe design of modern‐day high‐frequency devices and circuits, including microwave/RF, antenna and photonic components, historically has relied on full‐wave electromagnetic (EM) simulation tools. Initially used for design verification, EM simulations are nowadays used in the design process itself, for example, for finding optimum values of geometry and/or material parameters of the structures of interest. In a growing number of...
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Reduced-cost electromagnetic-driven optimisation of antenna structures by means of trust-region gradient-search with sparse Jacobian updates
PublikacjaNumerical optimisation plays more and more important role in the antenna design. Because of lack of design-ready theoretical models, electromagnetic (EM)-simulation-driven adjustment of geometry parameters is a necessary step of the design process. At the same time, traditional parameter sweeping cannot handle complex topologies and large number of design variables. On the other hand, high computational cost of the conventional...
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Accelerated multi-objective design of miniaturized microwave components by means of nested kriging surrogates
PublikacjaDesign of microwave components is an inherently multiobjective task. Often, the objectives are at least partially conflicting and the designer has to work out a suitable compromise. In practice, generating the best possible trade‐off designs requires multiobjective optimization, which is a computationally demanding task. If the structure of interest is evaluated through full‐wave electromagnetic (EM) analysis, the employment of...
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Fast Design Closure of Compact Microwave Components by Means of Feature-Based Metamodels
PublikacjaPrecise tuning of geometry parameters is an important consideration in the design of modern microwave passive components. It is mandatory due to limitations of theoretical design methods unable to quantify certain phenomena that are important for the operation and performance of the devices (e.g., strong cross-coupling effects in miniaturized layouts). Consequently, the initial designs obtained using analytical or equivalent network...
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Rapid Re-Design and Bandwidth/Size Trade-Offs for Compact Wideband Circular Polarization Antennas Using Inverse Surrogates and Fast EM-Based Parameter Tuning
PublikacjaDesign of compact wideband circularly polarized (CP) antennas is challenging due to the necessity of simultaneous handling of several characteristics (reflection, axial ratio, gain) while maintaining a small size of the structure. Antenna re-design for various operating bands is clearly more difficult yet practically important because intentional reduction of the bandwidth (e.g., by moving the lower edge of the operating band up...
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Reliable data-driven modeling of high-frequency structures by means of nested kriging with enhanced design of experiments
PublikacjaData-driven (or approximation) surrogate models have been gaining popularity in many areas of engineering and science, including high-frequency electronics. They are attractive as a way of alleviating the difficulties pertinent to high computational cost of evaluating full-wave electromagnetic (EM) simulation models of microwave, antenna, and integrated photonic components and devices. Carrying out design tasks that involve massive...
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Variable-Fidelity Simulation Models and Sparse Gradient Updates for Cost-Efficient Optimization of Compact Antenna Input Characteristics
PublikacjaDesign of antennas for the Internet of Things (IoT) applications requires taking into account several performance figures, both electrical (e.g., impedance matching) and field (gain, radiation pattern), but also physical constraints, primarily concerning size limitation. Fulfillment of stringent specifications necessitates the development of topologically complex structures described by a large number of geometry parameters that...
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THE ANALYSIS OF THE INFLUENCE OF STRESS DISTRIBUTION ON WEAR PROFILE IN LUBRICATED SLIDING CONTACT OF UHMW-PE VS TITANIUM Ti-13Nb-13Zr ALLOY
PublikacjaMetal – polymer sliding contacts are a typical combination in industry and medicine. For decades such a set of materials has been the primary choice in human joints endoprosthetic technology. In this paper tribological issues of are presented from a research on the potential for practical use of Ti-13Nb-13Zr/UHMW-PE couple for orthopedic endoprosthesis. In tests on simplified models it is critically important to carefully...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublikacjaThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Numerical Model of Femur Part
PublikacjaThe aim of the study is to create a new more accurate method of femur part modelling by using the finite element method. According to this new method, a femur part is treated as a complex structure composed of trabecular bone (internal part) and cortical bone (external part). The internal part is modelled as a scaffold, thus the external part is modelled as a coat (i.e. covering). Applying the programme ABAQUS, there were created...
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Design and Experimental Validation of a Metamaterial-Based Sensor for Microwave Imaging in Breast, Lung, and Brain Cancer Detection
PublikacjaThis study proposes an innovative geometry of a microstrip sensor for high-resolution microwave imaging (MWI). The main intended application of the sensor is early detection of breast, lung, and brain cancer. The proposed design consists of a microstrip patch antenna fed by a coplanar waveguide with a metamaterial layer-based lens implemented on the back side, and an artificial magnetic conductor (AMC) realized on as a separate...
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublikacjaThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Improved Efficacy Behavioral Modeling of Microwave Circuits through Dimensionality Reduction and Fast Global Sensitivity Analysis
PublikacjaBehavioral models have garnered significant interest in the realm of high-frequency electronics. Their primary function is to substitute costly computational tools, notably electromagnetic (EM) analysis, for repetitive evaluations of the structure under consideration. These evaluations are often necessary for tasks like parameter tuning, statistical analysis, or multi-criterial design. However, constructing reliable surrogate models...
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Application of 3D scanning and computer simulation techniques to assess the shape accuracy of welded components
PublikacjaWhile traditional measurement methods prove to be insufficient when facing more complex shapes and intricate challenges, increasingly efficient solutions are emerging in their place. 3D scanners in particular exhibit versatility. They clearly represent a useful tool in many fields with diverse requirements; thus, it is advisable to explore further areas of their potential applications, e.g., in quality control or reverse engineering....
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Cathodes for Sodium‑Ion Batteries
PublikacjaAdvances in lithium-ion battery (LIBs) technology have improved living conditions around the globe. However, there are increasing concerns regarding the sustainability and criticality of materials (lithium and cobalt) for LIBs. Considering sodium’s superiority in cost and abundance, the development of electrode materials for sodium-ion batteries (NIBs) has been intensively revisited. Limited types of structures are suitable for...
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Assessment of the Symmetry and Deformation of a Submarine Hull Using the PCSE Method
PublikacjaThe paper presents a new dry-dock method for assessing the deformation of submarine hulls using TLS point cloud data and the point cloud spatial expansion method (PCSE). The advantage of the proposed approach is the high-resolution deformation analysis that can be conducted in the case of both the availability and a lack of technical documentation on the submarine hull. The geometry assessment involves two-plane hull symmetry in...
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Electro-optical transducer based on indium-tin-oxide-coated optical fiber for analysis of ionized media
PublikacjaThe paper introduces a concept of an optical fiber based electro-optical transducer for monitoring of ionized media, such as low-temperature plasma. It utilizes optical fiber with a section of a core coated with tailored indium tin oxide (ITO) thin film and thus combines the optical phenomena of lossy-mode resonance (LMR) with the electrostatic probe. ITO is an optically transparent and electrically conductive material and if its...
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New Complementary Resonator for Permittivity- and Thickness-Based Dielectric Characterization
PublikacjaThe design of high-performance complementary meta-resonators for microwave sensors featur-ing high sensitivity and consistent evaluation of dielectric materials is challenging. This paper presents the design and implementation of a novel complementary resonator with high sensi-tivity for dielectric substrate characterization based on permittivity and thickness. A comple-mentary crossed arrow resonator (CCAR) is proposed and integrated...
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Highly Integrable Planar-structured Printed Circularly Polarized Antenna for Emerging Wideband Internet of Things Applications in the Millimeter-Wave Band
PublikacjaThis paper proposes a numerically and experimentally validated printed wideband antenna with a planar geometry for Internet of Things (IoT) applications. This design tackles the challenges associated with deploying IoT sensors in remote areas or across extensive geographical regions. The proposed design exploits a coplanar-waveguide-fed modified microstrip line monopole for excitation of circularly polarized waves radiating in...
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Transparent TiO2 nanotubes supporting silver sulfide for photoelectrochemical water splitting
PublikacjaDifferences between photoelectrochemical and electrochemical activity were thoroughly investigated for the oxygen evolution reaction mediated by Ag2S deposited on two types of ordered titania substrates. Titanium dioxide nanotubes were fabricated by anodization of magnetron sputtered Ti films on ITO-coated glass substrates or directly from Ti foil. Further, Ag2S deposition on the nanotubes was carried out using successive ionic...