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Wyniki wyszukiwania dla: 2D molecular descriptors
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Influence of soil anisotropic stiffness on the deformation induced by an open pit excavation.
PublikacjaIn this paper, the problem of deformation induced by an open pit excavation in anisotropic stiff soils is analysed by FE modelling. The presented research is focused on the influence of material model with anisotropic stiffness on the accuracy of deformation predictions as compared with the field measurements. A new hyperelastic-plastic model is applied to simulate anisotropic mechanical behaviour of stiff soils. It is capable...
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Statyka i dynamika powłok wielopłatowych. Nieliniowa teoria i metoda elementów skończonych.
PublikacjaW części teoretycznej monografii sformułowano ścisłe 2D powierzchniowe zasady dynamiki powłok jako wynik całkowania po grubości odpowiednich 3D zasad dynamiki ośrodka ciągłego. Odpowiadająca im 2D kinematyka powłoki jest konstruowana również ściśle na poziomie dwuwymiarowym. Przybliżenia są wprowadzane jedynie do równań konstytutywnych, które są z definicji zależnościami przybliżonymi, opartymi o badania eksperymentalne. Konsekwencją...
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DEM modelling of concrete fracture based on its structure micro-CT images
PublikacjaW rozdziale książki zawarto numeryczne wyniki mezoskopowe dotyczące postępującego pękania betonu na poziomie kruszywa. Do badania procesu pękania belki betonowej z karbem w trzech (3D) i dwóch (2D) wymiarach zastosowano metodę elementów dyskretnych (DEM). Niejednorodność betonu uwzględniono stosując czterofazowy opis: kruszywo, zaprawa, makropustki i międzyfazowe strefy przejściowe. W obliczeniach DEM na podstawie zdjęć rentgenowskich...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublikacjaAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublikacjaA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Homoisocitrate dehydrogenase from Candida albicans: properties, inhibition, and targeting by an antifungal pro-drug
PublikacjaThe LYS12 gene from Candida albicans, coding for homoisocitrate dehydrogenase was cloned and expressed as a His-tagged protein in Escherichia coli. The purified gene product catalyzes the Mg2+- and K+-dependent oxidative decarboxylation of homoisocitrate to alpha-ketoadipate. The recombinant enzyme demonstrates strict specificity for homoisocitrate. SDS-PAGE of CaHIcDH revealed its molecular mass of 42.6±1 kDa, while in size-exclusion...
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An optimal designed experiment for the alkaline hydrolysis of feather keratin
PublikacjaFeathers, burdensome waste from the poultry industry, can be a cheap source of keratin, a protein with excellent physico- chemical, biological, and mechanical properties. Acid and alkaline hydrolyses are usually adopted for isolation of keratin from its natural resources. This study aimed at assessing the statistically significant effect of input variables in the alkaline hydrolysis of keratin from chicken feathers on the process...
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On refined constitutive equations in the six-field theory of elastic shells
PublikacjaWithin the resultant six-field shell theory, the second approximation to the complementary energy density of an isotropic elastic shell undergoing small strains is constructed. In this case, the resultant drilling couples are expressed explicitly by the stress resultants and stress couples as well as by amplitudes of the quadratic and cubic distributions of an intrinsic deviation vector. The refined 2D strain-stress and stress-strain...
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Game with a Purpose for Verification of Mappings Between Wikipedia and WordNet
PublikacjaThe paper presents a Game with a Purpose for verification of automatically generated mappings focusing on mappings between WordNet synsets and Wikipedia articles. General description of idea standing behind the games with the purpose is given. Description of TGame system, a 2D platform mobile game with verification process included in the game-play, is provided. Additional mechanisms for anti-cheating, increasing player’s motivation...
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Synthetic Principles Determining Local Organization of Copolyesters Prepared from Lactones and Macrolactones
PublikacjaA highly effective and facile technique for catalytic ring-opening copolymerization (cROP) of lactones viz. ε- caprolactone and ε-decalactone with ω-pentadecalactone is being described. The reactions were mediated by Zn- and Cabased tridentate Schiff base complexes and benzyl alcohol as initiator. The catalysts were successfully employed for the preparation of numerous block and random copolymers. To unravel the composition of...
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Understanding the formation of metastable furan dication in collisions with ions
PublikacjaThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
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Analysis of a high-quality photonic crystal resonator
PublikacjaArtykuł przedstawia kompleksową analizę rezonatora 2D o wysokiej dobroci uzyskanego dzięki zastosowaniu fotonicznych kryształów. Struktura rezonatora została zoptymalizowana w celu osiągnięcia maksymalnej dobroci. Analiza została wykonana przy pomocy metody FDTD z zaimplementowanymi makromodelami, a wyniki poddano następnie obróbce cyfrowej w oparciu o technikę GPOF. Taka kombinacja zastosowanych metod okazała się bardzo efektywna...
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Numerical modelling of asymetric double-layer Al-Cu plate rolling process
PublikacjaNiekorzystnym zjawiskiem towarzyszącym procesom walcowania płaskich wyrobów bimetalowych jest krzywizna pasma na wyjściu z kotliny walcowniczej wynikająca z nierównomierności odkształcenia warstw bimetalowej blachy. Możliwość szybkiego i łatwego przeciwdziałania temu zjawisku daje wprowadzenie asymetrii prędkości bądź średnic walców roboczych. W przedstawionym artykule zaprezentowano badania komputerowe procesu walcowania blach...
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Blade Section Prpfile Array Lifting Surface Design Method for Marine Screw Propeller Blade
PublikacjaThe lifting surface model is widely used in screw propeller design and analysis applications. It serves as a reliable tool for determination of the propeller blade mean line and pitch distribution. The main idea of this application was to determine the blade shape that would satisfy the kinematic boundary condition on its surface with the prescribed bound circulation distribution over it. In this paper a simplified lifting surface...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublikacjaThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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Evaluation of respiration capacity of VF in hybrid constructed wetland systems.
PublikacjaThree VF-beds operating in hybrid constructed wetlands in configuration HF-VF-HF were analysed. These hybrid constructed wetlands provide the II stage biological treatment. They are located in Pommerania voivodship, in Sarbsk, Wiklino and Wieszyno, and their capacities are 29.5, 14.2 and 21.6 m3/d, respectively. The article focuses on performance and operation of VF-CW plants during one year. Based on removal of organic matter...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Linear and branched polyester resins based on dimethyl-2,5-furandicarboxylate for coating applications
PublikacjaIn this study, novel bio-based hydroxyl-functional (co)polyesters from dimethyl-2, 5-furandicarboxylate (DMF), 2,3-butanediol, and a variety of comonomers viz. glycerol, pentaerythritol or trimethylolpropane are prepared using a solvent-free, bulk polycondensation technique. Extensive molecular and thermal characterization was performed to elucidate the properties of these materials. The materials showed suitable properties for solvent-borne...
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Collagen and hyaluronic acid hydrogel in water-in-oil microemulsion delivery systems
PublikacjaThe efficacy of microemul-sion in dermal and transdermal delivery of active ingredients. Here, we assessed the water-in-oilmicroemulsion capacity to incorporate two natural polymers, i.e. collagen and hyaluronic acid withlow and high molecular weight. Systems were extensively characterized in terms of conductivity, phaseinversion studies, droplet diameter, polydispersity index and rheological properties. The results of thisresearch...
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Modern trends in solid phase extraction: New sorbent media
PublikacjaBased on the recently published literature, this review provides an update of the most important features and application of formats and devices employed in solid phase extraction (SPE). Special attention was paid on new trapping media proposed in SPE prior the chromatography analysis, based on the use of nanostructured materials, including carbon nanomaterials, electrospun nanofibers, dendrimes and magnetic nanoparticles, molecular...
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Using Principal Component Analysis and Canonical Discriminant Analysis for multibeam seafloor characterisation data
PublikacjaThe paper presents the seafloor characterisation based on multibeam sonar data. It relies on using the integrated model and description of three types of multibeam data obtained during seafloor sensing: 1) the grey-level sonar images (echograms) of seabed, 2) the 3D model of the seabed surface which consists of bathymetric data, 3) the set of time domain bottom echo envelopes received in the consecutive sonar beams. The classification...
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On Algorithm Details in Multibeam Seafloor Classification
PublikacjaRemote sensing of the seafloor constitutes an important topic in exploration, management, protection and other investigations of the marine environment. In the paper, a combined approach to seafloor characterisation is presented. It relies on calculation of several descriptors related to seabed type using three different types of multibeam sonar data obtained during seafloor sensing, viz.: 1) the grey-level sonar images (echograms)...
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Aiming at methods’ wider adoption: Applicability determinants and metrics
PublikacjaNumerous computer science methods and techniques have been proposed by the scientific community. However, depending on the domain, only their minor fraction has met wider adoption. This paper brings attention to the concept of applicability - the notion that is well acknowledged in the scientific field but have not been analysed with respect to determinants, metrics and systematisation. The primary objective of the study was to...
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Proton affinity and proton transfer energy for selected organic molecules
PublikacjaThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublikacjaFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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Modelling method for a class of distributed-lumped parameter systems
PublikacjaThe paper presents an alternative approach for modelling and order reduction of continuous system. The proposed methodology combines application of two methods: the modal decomposition method and the rigid finite element method. The given continuous structure is divided into 1D continuous substructures. For each 1D substructure modal decomposition and reduction procedure is applied. Interactions between substructures are described...
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Diagnostyka toksoplazmozy u kobiety ciężarnej, płodu i noworodka — stan obecny i nowe możliwości
PublikacjaW artykule opisano problem toksoplazmozy, skutki oraz obecną diagnostykę. Przedstawiono metody serologiczne pozwalające wykryć pierwotne zarażenie T. gondii u kobiet ciężarnych oraz szereg technik pośrednich i bezpośrednich wykorzystywanych w celu potwierdzenia bądź wykluczenia toksoplazmozy wrodzonej u noworodka. Ponadto wskazano potencjalne możliwości w diagnostyce toksoplazmozy, jakie niosą za sobą nowe techniki (np. 2D Western-blotting),...
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Game with a Purpose for Mappings Verification
PublikacjaMappings verification is a laborious task. The paper presents a Game with a Purpose based system for verification of automatically generated mappings. General description of idea standing behind the games with the purpose is given. Description of TGame system, a 2D platform mobile game with verification process included in the gameplay, is provided. Additional mechanisms for anti-cheating, increasing player’s motivation and gathering...
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3D PCB package for GaN inverter leg with low EMC feature
PublikacjaThis paper presents the adaptation of a 3D integration concept previously used with vertical devices to lateral GaN devices. This 3D integration allows to reduce loop inductance, to ensure more symmetrical design with especially limited Common Mode emission, thanks to a low middle point stray capacitance. This reduction has been achieved by both working on the power layout and including a specific shield between the devices and...
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Optymalizacja izolatora przepustowego średniego napięcia do zastosowań technologicznych
PublikacjaW publikacji podjęto się rozpoznania przyczyn uszkodzeń izolatora przepustowego średniego napięcia (SN) stosowanego w procesie technologicznym oczyszczania ropy naftowej. Z uwagi na skomplikowany model izolatora wykonano obliczenia symulacyjne w układzie 2D na podstawie których wyznaczono charakterystyki natężenia pola elektrycznego. W obszarach wtrącin powietrznych lub nieprawidłowo dobranej izolacji promieniowej wartości natężenia...
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Implementation of an input-output method of diagnosis of analog electronic circuits in embedded systems
PublikacjaPrzedstawiono implementację zmodyfikowanej metody 2D detekcji i lokalizacji uszkodzeń sieci analogowych z uwzględnieniem tolerancji elementów nieuszkodzonych w systemach wbudowanych bazujących na mikrokontrolerach. Metoda składa się z dwóch etapów: przedtestowego - tworzenie słownika uszkodzeń i testowego, w którym dokonywany jest pomiar przez mikrokontroler amplitudy i przesunięcia fazowego odpowiedzi na pobudzenie przebiegiem...
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Niebezpieczeństwo ukryte w żywności-aminy biogenne. Cz. II. Metody oznaczania i wyzwania.
PublikacjaZe względu na aktywność biologiczną amin biogennych ich oznaczanie zarówno jakościowe, jak i ilościowe w żywności ma istotne znaczenie w celu zapewnienia ochrony zdrowia i życia ludzkiego. Obecnie do monitoringu amin biogennych w żywności najczęściej wykorzystuje się: wysokosprawną chromatografię cieczową (HPLC), chromatografię cienkowarstwową (TLC) oraz absorpcyjną spektrofotometrię cząsteczkową. Są to jednak techniki czasochłonne,...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublikacjaGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Genetic programming extension to APF-based monocular human body pose estimation
PublikacjaNew method of the human body pose estimation based on a single camera 2D observation is presented, aimed at smart surveillance related video analysis and action recognition. It employs 3D model of the human body, and genetic algorithm combined with annealed particle filter for searching the global optimum of model state, best matching the object's 2D observation. Additionally, new motion cost metric is employed, considering current...
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A facile approach to fabricate load-bearing porous polymer scaffolds for bone tissue engineering
PublikacjaBiodegradable porous scaffolds with oriented interconnected pores and high mechanical are load-bearing biomaterials for bone tissue engineering. Herein, we report a simple, non-toxic, and cost-effective method to fabricate high-strength porous biodegradable scaffolds, composed of a polymer matrix of polycaprolactone (PCL) and water-soluble poly (ethylene oxide) (PEO) as a sacrificial material by integrating annealing treatment,...
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Chiral Pyrazolo[4,3-e][1,2,4]triazine Sulfonamides—Their Biological Activity, Lipophilicity, Protein Affinity, and Metabolic Transformations
PublikacjaReferring to our previous laboratory results related to the tyrosinase and urease inhibition by pyrazolo[4,3-e][1,2,4]triazine sulfonamides, we examined here in silico the mechanism of action at the molecular level of the investigated pyrazolotriazine sulfonamides by the molecular docking method. The studied compounds being evaluated for their cytotoxic effect against cancer cell lines (MCF-7, K-562) and for recombinant Abl and...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublikacjaThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Searching for Solvents with an Increased Carbon Dioxide Solubility Using Multivariate Statistics
PublikacjaIonic liquids (ILs) are used in various fields of chemistry. One of them is CO2 capture, a process that is quite well described. The solubility of CO2 in ILs can be used as a model to investigate gas absorption processes. The aim is to find the relationships between the solubility of CO2 and other variables—physicochemical properties and parameters related to greenness. In this study, 12 variables are used to describe a dataset...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublikacjaExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Isocyanate-Free Polyurethanes
PublikacjaIsocyanate-free polyurethanes (also called non-isocyanate polyurethanes, or NIPUs) are alternatives to the conventional (commercially used) polyurethanes synthesized using di- or polyisocyanates, polyols, and chain extenders with low molecular weight. The major routes of NIPUs’ synthesis involve polyaddition of cyclic carbonates and di- or polyamines, polycondensation of carbamates, and diols. The most important intermediates are...
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Synthesis of some quaternary N-(1,4-anhydro-5-deoxy-D,L-ribitol-5-yl)ammonium salts
PublikacjaOpisano matodę pomyślnego usuwania izopropylidenowych grup ochronnych z 1,4-anhydro-2,3-O-izopropylideno-5-O-tozylo-D,L-rybitolu i czwartorzędowych soli N-(1,4-anhydro-5-deoksy-D,L-rybitolo-5-yl)amoniowych. Struktury otrzymanych związków zostały określone przy pomocy analizy spektralnej, w tym 2D NMR. Otrzymano także dane dyfrakcyjne dla monokryształów 1,4-anhydro-5-O-tozylo-D,L-rybitolu i jego pochodnych 2,3-O-izopropylidenowych.
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane-Mindlin theory with application to damage detection
PublikacjaThis paper presents results of experimental and numerical analyses of in-plane waves propagatingin a 5 mm-thick steel plate in the frequency range of 120-300 kHz. For such a thickness/frequency ratio,extensional waves reveal dispersive character. To model in-plane wave propagation taking into account thethickness-stretch effect, a novel 2D spectral element, based on the Kane-Mindlin theory, was formulated. Anapplication of in-plane...
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Two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaWe consider a non-relativistic two-dimensional (2D) hydrogen-like atom in a weak, static, uniform magnetic field perpendicular to the atomic plane. Within the framework of the Rayleigh-Schr¨odinger perturbation theory, using the Sturmian expansion of the generalized radial Coulomb Green function, we derive explicit analytical expressions for corrections to an arbitrary planar hydrogenic bound-state energy level, up to the fourth...
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Analiza procesu asymetrycznego walcowania blachy bimetalowej Al-Cu
PublikacjaW pracy określono wpływ asymetrii prędkości obwodowej walców na wygięcie blachy bimetalowej Al-Cu. Wprowadzenie asymetrycznego procesu walcowania do wytwarzania blach bimetalowych ma na celu zwiększenie prędkości płynięcia warstwy o większym oporze odkształcenia oraz zwiększenie równomierności rozkładu odkształcenia całkowitego na warstwy pasma. Ponadto w pracy określono optymalne wartości współczynnika asymetrii av, dla których...
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Dynamic effect of the vehicle passing under lightweight footbridge.
PublikacjaThe paper describes a numerical study of dynamic response of cable-stayed steel footbridge for a big lorry passing underneath. The footbridge is an existing object crossing Wolska street in Warsaw. The structural model of footbridge was verified by dynamic test loading. A numerical study of a vehicle passing under footbridge is presented. 2D and 3D incompressible flow fields are modeled using sliding mesh in transient CFD computation....
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Numerical investigations on early indicators of fracture in concrete at meso-scale.
PublikacjaFracture is a major reason of the global failure of concretes. The understanding of fracture is important to ensure the safety of structures and to optimize the material behaviour. In particular an early prediction possibility of fracture in concretes is of major importance. In this paper, concrete fracture under bending was numerically analysed using the Discrete Element Method (DEM). The real mesoscopic structure of a concrete...
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Seafloor Characterisation Using Underwater Acoustic Devices
PublikacjaThe problem of seafloor characterisation is important in the context of management as well as investigation and protection of the marine environment. In the first part of the paper, a review of underwater acoustic technology and methodology used in seafloor characterisation is presented. It consists of the techniques based on the use of singlebeam echosounders and seismic sources, along with those developed for the use of sidescan...
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seafloor characterisation combined approach using multibeam sonar echo signal processing and image analysis
PublikacjaThe authors propose the approach to seafloor characterisation which relies on the combined, concurrent use of two different techniques: (i) multibeam sonar image analysis and (ii) multibeam seabed echoes processing. The first technique is based on constructing the grey-level sonar images of the seabed extracted from the echoes received in the consecutive soundings. Then, the set of parameters describing the local region of sonar...