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Search results for: Hirshfeld surfaces analysis
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Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis
PublicationThis paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Advances in Measurement and Data Analysis of Surfaces with Functionalized Coatings
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Roughness evaluation of turned composite surfaces by analysis of the shape of Autocorrelation Function
PublicationIn this paper, the application of an Autocorrelation Function for the characterisation of surface topography was validated. The roughness evaluation of turned composite surfaces was supported by sophisticated studies of the Autocorrelation Function properties, considering especially the shape of the function. Details were measured with the optical method. The selection of the surface roughness evaluation procedures was carried...
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An Analysis of Probe-Fed Rectangular Patch Antennas With Multilayer and Multipatch Configurations on Cylindrical Surfaces
PublicationA multi-patch configuration of probe-fed rectangular microstrip antennas mounted on a cylindrical body, with electrically small radius, with an arbitrary number of substrate and superstrate layers is investigated in this paper. A full-wave analysis and a moment-method calculation are employed. A unified procedure for creating proper matrices for the investigated geometry of the structure is outlined here. Numerical results for...
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Innowacyjny moduł ultradźwiękowy systemu monitoringu technicznego mostu podwieszonego w Rzeszowie
PublicationW artykule przedstawiono system monitoringu technicznego konstrukcji mostu podwieszonego nad rzeką Wisłok. System będzie wyposażony w dodatkowy moduł ultradźwiękowy umożliwiający śledzenie degradacji mechanicznej betonu w pylonie mostu. Wczesne wykrywanie stref mikropęknięć, przed pojawieniem się widocznych rys, umożliwia monitorowanie amplitud propagującej fali ultradźwiękowej oraz analizę sygnałów w dziedzinie częstotliwości.
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Wpływ wysokiej osteotomii piszczelowej na mechanikę stawu kolanowego
PublicationW rozprawie podjęto próbę weryfikacji wpływu zabiegu chirurgicznego wysokiej osteotomii piszczelowej na mechanikę stawu kolanowego. Po wykonanym przeglądzie literatury, postawiono trzy hipotezy, które poddano weryfikacji na drodze badań numerycznych. Otrzymane wyniki zwalidowano poprzez badania nacisków powierzchniowych występujących w stawach kolanowych świni domowej, prowadzonych na maszynie do jednoosiowego ściskania. Praca...
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Poroelastic Low Noise Road Surfaces
PublicationNoise is one of the most important problems related to road traffic. During the last decades, noise emitted by engine and powertrain of vehicles was greatly reduced and tyres became a clearly dominant noise source. The paper describes the concept of low noise poroelastic road surfaces that are composed with mineral and rubber aggregate bound by polyurethane resin. Those surfaces have a porous structure and are much more flexible...
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Poroelastic Road Surfaces - State of The Art
PublicationPoroelastic Road Surfaces (PERS) constitute a specific group of pavements containing a great amount of crumbled rubber. In most cases rubber aggregate constitutes about 20% of the mixture (by weight) and a polyurethane resin is used as a binder. As a result, PERS is characterized by a much higher elasticity than asphalt and a high porosity typical for drainage pavements. Due to this, tire/road noise is greatly reduced and on top...
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Ultra Low Noise Poroelastic Road Surfaces
PublicationNoise is one of the most important environmental problems related to road traffic. During the last decades, the noise emitted by the engines and powertrains of vehicles was greatly reduced and tires became a clearly dominant noise source. The article describes the concept of low noise poroelastic road surfaces that are composed of mineral and rubber aggregate bound by polyurethane resin. Those surfaces have a porous structure and...
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Resonant Frequencies in the Open Microstrip Structures Placed on Curved Surfaces
PublicationThe paper presents the research on open microstrip structures placed on curved surfaces such as cylindrical, elliptical or spherical. The numerical analysis of investigated structures is based on expansion of electric and magnetic fields into suitable function series. Utilizing the continuity conditions the boundary problem is formulated which is solved with the use of method of moments. The investigated structures find application...
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UWB Microstrip Antennas on a Cylindrical Surfaces
PublicationConformal antennas are becoming popular due to their many advantages and possibilities of applications they offer. The advantages of using antennas with a curved surface arise not only from the possibility of integrating them with the object on which they are mounted on but also from the increase, relatively to planar antennas, of their visible angular range. The circular antenna arrays, or arrays of radiators located on the surface...
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Structural and electrochemical heterogeneities of boron-doped diamond surfaces
PublicationThis brief review is focussed on the recent progress in studies of the heterogeneous electrochemical behaviour of various boron-doped materials extending from zero-dimensional particles through polycrystalline or nanostructured three-dimensional surfaces. A boron-doped diamond reveals large heterogeneities induced by numerous factors, inter alia multi-faceted crystallinity, inhomogeneous boron concentration, sp2/sp3-carbon ratio,...
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Biological hazards in low noise, poroelastic road surfaces
PublicationDrainage pavements as well as poroelastic pavements ("PERS") are a very efficient way to decrease traffic noise by reducing tire/road noise at the source as well as noise propagation over the road surface. Many noise generating mechanisms at the tire/road interface are very much reduced by road porosity (pipe resonance, "air pumping", Helmholtz resonance and the horn effect). A well-designed porous or poroelastic road surface may...
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Profile irregularities of turned surfaces as a result of machine tool interactions
PublicationThe paper describes the influence of the machining operation on a surface, which disturbs the projection of the tool profile in the form of its relative movements with respect to the object. The elements of the machine tool undergo constant wear during the machining process, it is therefore important to recognize the effects of their influence on the surface's irregularities. Amplitude-frequency analysis of lateral profiles has...
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Reduction of Tire Rolling Resistance by Optimization of Road Surfaces and Tires
PublicationDuring interaction between tire and road surface three very important phenomena are always in effect. One of them (very desirable) is friction that is important for traction, braking and cornering. Two other phenomena are not desirable at all, that is rolling resistance and noise. This paper discusses relations between road surface and tire parameters versus tire rolling resistance. Road surface texture, porosity, impedance, strength...
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Minimal surfaces and conservation laws for bidimensional structures
PublicationWe discuss conservation laws for thin structures which could be modeled as a material minimal surface, i.e., a surface with zero mean curvatures. The models of an elastic membrane and micropolar (six-parameter) shell undergoing finite deformations are considered. We show that for a minimal surface, it is possible to formulate a conservation law similar to three-dimensional non-linear elasticity. It brings us a path-independent...
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Technological Problems in Lapping on Flat Surfaces of Ceramic Parts
PublicationThis paper will present the results of research on single-disc lapping of flat surfaces of small ceramic elements. Machining with the use of different tools such as metallic, two-metallic and abrasive-metallic will be analyzed. The basics and techniques of reinforcement of laps will be discussed. The results of the influence of parameters on the surface quality of ceramic conponents (sealing) for three treatments on lapping machines...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Acoustic evaluation of road surfaces using different Close Proximity testing devices
PublicationAccording to the valid standard, Close Proximity (CPX) method intends to evaluate the influence of road surfaces on traffic noise. Measurements may be carried out with the use of a self-powered vehicle or a special test trailer equipped with testing tyre towed by another vehicle. Two different testing devices took part in the research organized in Poland in order to determine the ranking of road surfaces in terms of acoustic parameters....
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced 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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Thermal and hydraulic phenomena in boundary layer of minijets impingement on curved surfaces
PublicationPresented work considers flow and thermal phenomena occurring during the single minijet impingement on curved surfaces, heated with a constant heat flux, as well as the array of minijets. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted, regarding single phase and two-phase simulations. Focus was placed on the proper model construction, in which turbulence and boundary layer modeling...
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Evaluation of high-frequency roughness measurement errors for composite and ceramic surfaces after machining
PublicationPrecise characterisation of surface topography is of the greatest importance since many factors directly affect the accuracy of the whole measurement process. In this paper, the variety of surface topographies from machined composite and ceramic workpieces was studied with a special emphasis on the measurement results. Surfaces were subjected to the ground diamond, honing and milling processes. Measurement results were analysed...
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A graphical approach to yield and boundary surfaces of selected hypoplastic constitutive equations
PublicationThe article describes how to identify the boundary and yield surface for hypoplastic constitutive equations proposed by Wu, Gudehus and Bauer. It is shown how to identify and plot the surfaces for any equation in this class. Calculation errors are analyzed characteristic for appleid set of numerical formulas. In the paper there are computer links to the source code prepared in the MATLAB system, based on istructions in the article....
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublicationCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublicationCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublicationCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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Wetting of surfaces with ionic liquids
PublicationW pracy skupiono się na ocenie zwilżalności wybranych powierzchni stałych cieczami jonowymi. Jako związki testowe zastosowano chlorki dialkiloimidazoliowe. Porównano kąty zwilżania wybranych cieczy jonowych stosując metodę wzniesienia kapilarnego oraz metodę siedzącej kropli. Podczas testu zaobserwowano obniżanie wartości współczynnika lepkości cieczy jonowych wynikającą z ekspozycji płynu na parę wodną zawartą w powietrzu atmosferycznym....
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Tailoring diamondised nanocarbon-loaded poly(lactic acid) composites for highly electroactive surfaces: extrusion and characterisation of filaments for improved 3D-printed surfaces
PublicationA new 3D-printable composite has been developed dedicated to electroanalytical applications. Two types of diamondised nanocarbons - detonation nanodiamonds (DNDs) and boron-doped carbon nanowalls (BCNWs) - were added as fillers in poly(lactic acid) (PLA)-based composites to extrude 3D filaments. Carbon black served as a primary filler to reach high composite conductivity at low diamondised nanocarbon concentrations (0.01 to 0.2...
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Estimation and Prediction of Vertical Deformations of Random Surfaces, Applying the Total Least Squares Collocation Method
PublicationThis paper proposes a method for determining the vertical deformations treated as random fields. It is assumed that the monitored surfaces are subject not only to deterministic deformations, but also to random fluctuations. Furthermore, the existence of random noise coming from surface’s vibrations is also assumed. Such noise disturbs the deformation’s functional models. Surface monitoring with the use of the geodetic levelling...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Risks related to car fire on innovative Poroelastic Road Surfaces-PERS
PublicationTo reduce tyre/road noise, the concept of poroelastic road surfaces (PERS) was invented. PERS is a road surface material that is porous, and at the same time, it is flexible because of the substantial amount of rubber granulate content (from 20% to 85%). The rubber and stone particles are bound by polyurethane resin instead of bitumen. It was feared that in case of fire, because of the high content of rubber and polyurethane, there...
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Polarised light pollution on river water surfaces caused by artificial light at night from illuminated bridges and surroundings
PublicationLight is the part of the electromagnetic spectrum visible to the human eye, and such electromagnetic waves can be polarised (Foster et al., 2018) (Supplementary Material). Generally, humans are not able to perceive polarised light, apart from some very specific situations (Haidinger, 1844), while several animals are able to perceive it (Foster et al., 2018). Polarisation can occur when unpolarised light is reflected or transmitted...
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The use of lightweight aggregate saturated with PCM as a temperature stabilizing material for road surfaces.
PublicationThis paper presents the possibility of adding lightweight building aggregates to increase the stability – mechanical as well as thermal - of constructions and road objects. This stability can be achieved through saturating the porous granules of aggregate with a phase-change material (PCM) that allows the accumulation of solar heat. Intense solar radiation, especially during the summer, can cause the asphalt on road surfaces, bridges...
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Comparison of Tire Rolling Resistance Measuring Methods for Different Surfaces
PublicationThe rolling resistance of car tires is one of the most important parameters characterizing tires today. This resistance has a very significant contribution to the energy consumption of wheeled vehicles. The climate crisis has forced tire and car manufacturers to place great emphasis on the environmental impact of their products. Paradoxically, the development of electric vehicles has led to an even greater importance of rolling...
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Survivability weighted floodable length surfaces.
PublicationPraca przedstawia nowy typ krzywych grodziowych dla przedziałów poprzecznych, obliczanych dla zadanej wartości mnożnika si, traktowanego jako parametr. Krzywe takie są niezależne od aktualnego podziału grodziowego statku. Są niezmiernie użyteczne do otymalizowania podziału grodziowego w świetle probabilistycznych przepisów niezatapialności.
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Surfaces formability of PM parts by lapping.
PublicationPrzedstawiono wyniki badań docierania elementów spiekanych. Określono wpływ podstawowych warunków obróbki na jakość powierzchni płaskich oraz omówiono sposób wymuszonej aktywizacji powierzchni docieraka metalowego ścierniwem.
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ROSANNE Project: New Procedure for Noise Characterisation of Road Surfaces in Europe
PublicationROSANNE is a collaborative project in the 7th EU Framework Programme which aims at harmonising measurement methods for skid resistance, noise emission and rolling resistance of road pavements as a preparation for standardization. The project started in November 2013 and is developing and improving standards in the field of working group CEN/TC 227/WG 5. Regarding the influence of the pavement on the road traffic noise emission,...
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Structures for parameterization, meshing and data exchange of topologically related surfaces of a ship hull
PublicationThis paper presents proposal of data structures for storage and processing of a parametric three-dimensional model of a midship hull sections. The model consists of coarse surfaces like: decks, frames, girders, stiffeners, brackets, partitions etc. bounded by topological relations. All workshop details are omitted as the model is intended for numeric calculations. Proposed data structures are prepared to facilitate changes in the...
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Multi-functional monodispersed SiO2-TiO2 core-shell nanostructure and TEOS in the consolidation of archaeological lime mortars surfaces
PublicationArchaeological traditional lime mortars are susceptible to many environmental conditions such as the impact of water (rain, humidity, groundwater, etc.), variation of temperatures' degrees, wind and/or pollution. Accordingly, this research aims to provide newly assessed multifunctional Nano-coating for the purpose of archaeological lime mortar protection. For this, the study combined physicochemical and mechanical characterizations...
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Chitosan/phospholipid coated polyethylene terephthalate (PET) polymer surfaces activated by air plasma
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Effect of waviness and roughness components on transverse profiles of turned surfaces
PublicationThis paper presents the authors method of simultaneous analysis of roughness and waviness irregularity components, with the aim of better defining the key qualities and characteristics.Periodical surface machining traces may be analyzed spectrally, with the irregularity's peaks and troughs being used to define the wave's amplitude.In this work the standard composition for filtering waviness and roughness components of a surface...
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Scheduling for Industrial Control Traffic Using Massive MIMO and Large Intelligent Surfaces
PublicationIndustry 4.0, with its focus on flexibility and customizability, is pushing in the direction of wireless communication in future smart factories, in particular massive multiple-input multiple-output (MIMO), and its future evolution Large Intelligent Surfaces (LIS), which provide more reliable channel quality than previous technologies. As such, there arises the need to perform efficient scheduling of industrial control traffic...
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Variations in host surfaces morphology and biology of ciliate epibionts explaining distribution pattern of epibionts in the invasive signal crayfish Pacifastacus leniusculus (Dana, 1852)
Publicationciliates on the signal crayfish Pacifastacus leniusculus in relation to specialized structures of the host’s exoskeleton for the first time. This species is known to maintain a relatively clean carapace, but it is sometimes overgrown by other organisms. Epibionts cover different parts of the signal crayfish body, mainly antennae, antennules, maxillipedes III and pereiopods with inner edges of chelae; however, some parts of the...
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Thermal stabilization and permanent deformation resistance of LWA/PCM-modified asphalt road surfaces
PublicationThis paper presents the results of attempts at reducing the problem of solar overheating of asphalt road pavement surfaces, resulting in weakening and accelerated destruction of the aforementioned structures. To protect pavement surfaces against periodic overheating, standard asphalt mixture AC 16 W 35/50, used for binder course, has been modified by replacing one of the aggregate fractions from the mineral mixture with lightweight...
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Adiabatic potential energy surfaces of the vinoxy radical
PublicationZostały obliczone powierzchnie energetyczne stanu podstawowego i dwóch najniższych stanów wzbudzonych.
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Lapping of flat surfaces with two metallic tools.
PublicationPrzedstawiono opis docierania powierzchni płaskich docierakami aktywizowanymi w sposób swobodny i wymuszony oraz narzędziami dwumetalowymi i ściernometalowymi. Wyznaczono zużycie docieraków stalowo-żeliwnych oraz wydajność obróbki żeliwa sferoidalnego niestopowego i stali NC6.
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Flow and pool boiling on porous coated surfaces
PublicationOmówiono wpływ powłoki porowatej na przebieg wrzenia w przepływie i w dużej objętości na przykładzie własnych badań eksperymentalnych.
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Flow and pool boiling on porous coated surfaces
PublicationPrzedstawiono wyniki badań eksperymentalnych wrzenia na:a)rurkach i płytkach z powłokami porowatymi o różnej grubości i porowatości, b) rurkach, których jedynie górna część była pokryta powłoką porowatą, c) pęku rur wykonanym z rurek z powłoką porowatą. Zaprezentowano również wyniki pomiarów współczynnika przejmowania ciepła i spadku ciśnienia podczas wrzenia w w przepływie wybranych czynników chłodniczych i ich mieszanin z olejem...
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Crack Detection in Metallic Surfaces Based on Dumbbell-Shaped Defected Ground Structures in Microstrip Technology
PublicationIn this paper, a novel crack detection sensor using a microstrip loaded with a Dumbbell-Shaped Defected Ground Structure (DS-DGS) is proposed. The sensing element is etched in the ground plane of a microstrip line and it is easy to fabricate. The electromagnetic (EM) field of the microstrip couples to the DS-DGS, thus demonstrating a bandstop behavior. It is shown that in the presence of a crack in a metallic surface underneath the...