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Wyniki wyszukiwania dla: 2D molecular descriptors
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Analysis of magnetic field inside thin-layer ferromagnetic objects
PublikacjaResults of the numerical analysis of the magnetic field inside an infinitely long, thin-layer ferromagnetic pipe with and without a barrier were presented in this paper. Two wires with current symmetrically placed on two sides of the pipe are the sources of magnetic field. Numerical calculations for the quasi-steady state for chosen frequency band were carried out in the Flux 2D.
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublikacjaCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Computer vision techniques applied for reconstruction of seafloor 3D images from side scan and synthetic aperture sonars data
PublikacjaThe Side Scan Sonar and Synthetic Aperture Sonar are well known echo signal processing technologies that produce 2D images of the seafloor. Both systems combines a number of acoustic pings to form a high resolution image of seafloor. It was shown in numerous papers that 2D images acquired by such systems can be transformed into 3D models of seafloor surface by algorithmic approach using intensity information, contained in a grayscaled...
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublikacjaThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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EXPERIMENTAL AND NUMERICAL INVESTIGATIONS OF CONCRETE BEHAVIOUR AT MESO-LEVEL DURING QUASI-STATIC SPLITTING TENSION
PublikacjaThe paper describes experimental and numerical results of quasi-static splitting tensile tests on concrete specimens at meso-scale level. The loading strip was made of plywood or steel. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: 3D x-ray micro-computed tomography, 2D scanning electron microscope and manual 2D digital microscope. The discrete element method was used to directly...
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Flood Modelling and Risk Analysis of Cinan Feizuo Flood Protection Area, Huaihe River Basin
PublikacjaThis study evaluated multiple aspects of flood risks and effects on the Cinan Feizuo flood protection area in the Huaihe River basin. Flooding remains a leading problem for infrastructure, especially in urban, residential areas of the region. Effective flood modeling for urbanized floodplains is challenging, but MIKE (ID-2D) is paramount for analyzing and quantifying the risk in the vulnerable region. The Saint-Venant equation...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublikacjaHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Wrzenie na poziomym pęku rur gładkich i z powłoką porowatą. Część II
PublikacjaPrzedstawiono wyniki systematycznych badań przejmowania ciepła podczas wrzenia wody, metanolu i R141b na pęku rur gładkich i z powłoką porowatą. Badania przeprowadzono dla pęków rur z trójkatnym przestawnym układem rurek o podziałce 1.7d oraz 2d, przy ciśnieniu atmosferycznym i podciśnieniu w zbiorniku pomiarowym.
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Chapter 1. Modelling of temperature field of cylindrical pool boiling heating section
PublikacjaPoddano analizie fundamentalny problem określania temperatury powierzchni, na której zachodzi wrzenie. Rozpatrzono dwa przypadki ogrzewania sekcji: z zastosowaniem grzejnika patronowego oraz użyciem sekcji jako elementu oporowego. Sformułowano i rozwiązano zagadnienia brzegowe 1D, 2D ORAZ 3D. Przedstawiono wyniki obliczeń numerycznych z zastosowaniem MES.
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Creating a radiological database for automatic liver segmentation using artificial intelligence.
PublikacjaImaging in medicine is an irreplaceable stage in the diagnosis and treatment of cancer. The subsequent therapeutic effect depends on the quality of the imaging tests performed. In recent years we have been observing the evolution of 2D to 3D imaging for many medical fields, including oncological surgery. The aim of the study is to present a method of selection of radiological imaging tests for learning neural networks.
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Modelowanie jednoosiowego rozciągania i ściskania betonu na poziomie kruszywa
PublikacjaW artykule przedstawiono wyniki symulacji betonu 2D podczas jednoosiowego ściskania i jednoosiowego rozciąganiu stosując metodę elementów dyskretnych na poziomie kruszywa. W obliczeniach wyróżniono 4 fazy betonu na poziomie mezoskali. Uzyskano dobrą zgodność wyników numerycznych z doświadczalnymi odnośnie krzywej naprężenie-odkształcenie oraz obszaru pękania.
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Transdermal transport of collagen and hyaluronic acid using water in oil microemulsion
PublikacjaCollagen and hyaluronic acid (HA) are biopolymers that affect the appearance and condition of the skin. Delivery of these compounds into the skin is highly challenging since have a number of disadvantageous properties, such as high molecular weight and hydrophilicity. Here, we evaluated the transdermal penetration of low and high molecular weight collagen and HA from microemulsions. A number of microemulsion formulations, differing...
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Light-Modulated Sunscreen Mechanism in the Retina of the Human Eye
PublikacjaThe functioning of the human eye in the extreme range of light intensity requires a combination of the high sensitivity of photoreceptors with their photostability. Here, we identify a regulatory mechanism based on dynamic modulation of light absorption by xanthophylls in the retina, realized by reorientation of pigment molecules induced by trans–cis photoisomerization. We explore this photochemically switchable system using chromatographic...
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Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols
PublikacjaCoumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which...
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The impact of lipophilicity on environmental processes, drug delivery and bioavailability of food components
PublikacjaLipophilic properties of the compound allow to predict its fate in living organisms and to propose the models of chemicals transport and accumulation in the ecosystem. Lipophilicity is also useful as the characteristic of chemicals in respect to their optimal attributes for specific biological and non-biological tasks. The lipophilicity descriptors define the potency of endo- and xenobiotics to metabolic transformations and their...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublikacjaPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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New method for personalization of avatar animation
PublikacjaThe paper presents a method for creating a personalized animation of avatar utilizing fuzzy inference. First the user designs a prototype version of animation, with keyframes only for important poses, roughly describing the action. Then animation is enriched with new motion phases calculated by the fuzzy inference system using descriptors given by the user. Various degrees of motion fluency and naturalness are possible to achieve....
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Analysis of Asymmetrical Rolling Process of Multilayer Plates
PublikacjaW niniejszej pracy przedstawiono wyniki badań numerycznych asymetrycznego procesu walcowania blach wielowarstwowych M1E-Al99,8-AlMg5. Modelowanie numeryczne procesu walcowania blach wielowarstwowych przeprowadzono w programie Forge 2D, którego obliczenia bazują na metodzie elementów skończonych. Przedstawione w pracy wyniki umożliwiły przeprowadzenie analizy procesu walcowania blach wielowarstwowych.
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Targeting DNA Topoisomerase II in Antifungal Chemotherapy.
PublikacjaTopoisomerase inhibitors have been in use clinically for the treatment of several diseases for decades. Although those enzymes are significant molecular targets in antibacterial and anticancer chemotherapy very little is known about the possibilities to target fungal topoisomerase II (topo II). Raising concern for the fungal infections, lack of effective drugs and a phenomenon of multidrug resistance underlie a strong need to expand...
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Floodsar: Automatic mapping of river flooding extent from multitemporal SAR imagery
PublikacjaFloodsar is an open-source tool for automatic mapping of the flood extent from a time series of synthetic aperture radar (SAR) imagery. Floodsar is unsupervised, however, it requires defining the parameters search space, geographical area of interest, and some river gauge observations (e.g. water levels or discharges) time series that overlap temporarily with the SAR imagery. Applications of Floodsar are mainly in real-time monitoring...
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Pressure-induced flow processing behind the superior mechanical properties and heat-resistance performance of poly(butylene succinate)
PublikacjaWe propose a pressure-induced flow (PIF) processing method for the simultaneous enhancement of strength, toughness, and heat resistance of biodegradable poly(butylene succinate) (PBS). The pressure and temperature were systematically adjusted to optimize the tensile strength of PBS. Under the optimized processing conditions, the structured PBS was characterized by relatively high strength of 89.5 MPa, toughness of 21.4 kJ·m−2 ,...
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Comparison of the exponential thermal transient parameterization methods with the SMTP method in the unipedicled DIEP flap computer modelling and simulation
PublikacjaThe aim of this paper is to compare the spatial contrast of the image descriptors obtained via three different thermal transient parameterization methods in Active Dynamic Thermography. The thermal constants and amplitude values of the one- and two- exponential parametrization are compared to the Simplified Magnitude-Temporal Parametrization method (SMTP). The comparison is performed using the data obtained by simulating the cold...
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Comparative Study of Self-Organizing Maps vs. Subjective Evaluation of Quality of Allophone Pronunciation for Nonnative English Speakers
PublikacjaThe purpose of this study was to apply Self-Organizing Maps to differentiate between the correct and the incorrect allophone pronunciations and to compare the results with subjective evaluation. Recordings of a list of target words, containing selected allophones of English plosive consonants, the velar nasal and the lateral consonant, were made twice. First, the target words were read from the list by 9 non-native speakers and...
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Random field modelling of mechanical behaviour of corroded thin steel plate specimens
PublikacjaThe objective of this work is to explore the possibility of corrosion degradation modelling of thin steel plate specimens with the use of random field approach. The mechanical properties are obtained via the nonlinear Finite Element Analysis with the use of an explicit dynamic solver. The fully nonlinear material model is adopted to obtain the proper stress-strain response. Sensitivity analysis considering the main statistical...
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Biometric identity verification
PublikacjaThis chapter discusses methods which are capable of protecting automatic speaker verification systems (ASV) from playback attacks. Additionally, it presents a new approach, which uses computer vision techniques, such as the texture feature extraction based on Local Ternary Patterns (LTP), to identify spoofed recordings. We show that in this case training the system with large amounts of spectrogram patches may be difficult, and...
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Integration of thermographic data with the 3D object model
PublikacjaThe aim of the paper is to present new method for merging the 3D model data of the measured object with thermograms. Our technique is based on the combination of visual 3D imaging technique and thermal imaging technique, which maps the 2D thermograms on to 3D anatomical mesh model. The combination of these imaging modalities allows the generation of combined 3D and thermal data from which thermal signatures can be verified and...
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Algorytm diagnostyczny na potrzeby samotestowania mikrosystemów analogowo-cyfrowych opartych na mikrokontrolerach.
PublikacjaPrzedstawiono procedurę samotestowania sieci analogowo-cyfrowych mikrosystemów elektronicznych opartych na mikrokontrolerach. Algorytm ten bazuje na metodzie 2D lokalizacji pojedynczych uszkodzeń parametrycznych. Składa się z części przedtestowej, w której tworzy się słownik uszkodzeń na komputerze PC i testowej zaimplementowanej w programie mikrokontrolera, która to dokonuje detekcji i lokalizacji pojedynczych uszkodzeń...
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Wpływ konfiguracji czujników w zagadnieniu detekcji uszkodzeń
PublikacjaW artykule przedstawiono algorytm detekcji uszkodzeń punktowych w elementach 2D z wykorzystaniem fal Lamba, które propagują w płytach o grubości porównywalnej do długości fali. Przedstawiono wyniki obliczeń numerycznych dotyczących lokalizacji uszkodzenia w płycie stalowej. Omówiono wpływ liczby czujników i ich konfigurację na jednoznaczność uzyskanego rozwiązania w postaci położenia uszkodzenia.
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Isolation of xanthone and benzophenone derivatives from Cyclopia genistoides (L.) Vent. (honeybush) and their pro-apoptotic activity on synoviocytes from patients with rheumatoid arthritis
PublikacjaA fast and efficient method for the isolation of the C-glucosidated xanthones mangiferin and isomangiferin from the South-African plant Cyclopia genistoides was developed for the first time. Two benzophenone derivatives: 3-C-β-glucosides of maclurin and iriflophenone, were isolated from C. genistoides extracts using semi-preparative. The structures of the compounds were determined by 1D and 2D NMR experiments and/or LC-DAD-ESI–MS.
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Modeling organic nitrogen conversions in activated sludge bioreactors
PublikacjaOpracowano model przemian azotu organicznego (Norg)jako rozszerzenie Modelu Osadu Czynnego Nr 2d (ASM2d). Nowy model zawiera trzy frakcje Norg: rozpuszczoą, koloidalną i zawesinową. Każda frakcja została podzielona na dwie podfrakcje - rozkładalną i nierozkładalną. Model został zweryfikowany w oparciu o wyniki badań eksperymentalnych w oczyszczalni ścieków Gdańsk-Wschód.
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Why Are Left-Handed G-Quadruplexes Scarce?
PublikacjaG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublikacjaGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Towards large-scale application of nanoporous materials in membranes for separation of energy-relevant gas mixtures
PublikacjaMembranes containing nanoporous materials (such as zeolites, metal–organic materials and 2D materials such as graphene derivatives) may allow more efficient separation of gas mixtures relevant to emerging energy technologies. For example, such membranes could be applied in the separation of gases containing mixtures of carbon dioxide (CO2) and hydrogen (H2). However, these membranes are currently at a relatively low technology...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Dissociation of furan-2-carboxylic acid by low energy electrons
PublikacjaElectron attachment to molecular target can lead to a variety of negative fragment ions. We experi- mentally probe the main dissociative electron attachment channels in furan-2-carboxylic acid (C3H3O2 − COOH) - a molecular target composed of two important structural units: a furan ring and a carboxylic group. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV. Our detection setup...
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Seafloor characterisation using multibeam data: sonar image properties, seabed surface properties and echo properties
PublikacjaIn the paper, the approach to seafloor characterisation is presented. The multibeam sonars, besides their well verified and widely used applications like high resolution bathymetry and underwater object detection and imaging, are also the promising tool in seafloor characterization and classification, having several advantages over conventional single beam echosounders. The proposed approach relies on the combined, concurrent use...
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Establishing the allosteric mechanism in CRISPR‐Cas9
PublikacjaAllostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Here, we report on the critical role of molecular dynamics (MD) simulations in discovering the mechanism of allosteric communication within CRISPR‐Cas9, a leading genome editing machinery with enormous promises for medicine and biotechnology. MD revealed how allostery intervenes during at least three...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublikacjaThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Dynamic mechanical properties and flexing fatigue resistance of tire sidewall rubber as function of waste tire rubber reclaiming degree
PublikacjaA stepwise downsizing method of gel particles in reclaimed rubber to a micro-nano scale and its excellent dynamic performance in tire sidewall were introduced by this work. The results showed that the size of gel particles decreased from several micrometers to micro-nanometers with the increase of reclaiming degree, accompanied by reduced molecular weight and widened molecular weight distribution of sol fraction. The addition of...
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System for characterisation and multidimensional imaging of seafloor using multibeam sonar data
PublikacjaMultibeam sonars are widely used in applications like high resolution bathymetry measurements, underwater object detection and imaging, etc. Also, they are the promising tool in seafloor characterisation and classification, having several advantages over conventional single beam echosounders. The proposed approach to seafloor classification relies on the combined use of three different techniques. In each of them, a set of descriptors...
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A new diagnostic method for evaluation of cardiosurgery wound healing
PublikacjaOne of important and still unsolved problems in medicine is the question of objective and quantitative evaluation of post-surgery wound healing. The aim of this research is to analyse possibility and value of using the newly elaborated infrared imaging procedure – Active Dynamic Thermography (ADT) – for quantitative description of wound healing processes in cardiosurgery. Both, classical thermal figures of merit as well as ADT...
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Histogram of Gradients with Cell Average Intensity for Human Detection
PublikacjaThe modification of the descriptor in human detector using Histogram of Oriented Gradients and support vector machine is presented. The proposed modification requires inserting the average cell intensitiesresulting with the increase of the length of the descriptor from 3780 to 4200 values, but it is easy to compute and instantly gives 14-26% of miss rate improvement at 10^-4 False Positives Per Window (FPPW). The modification...
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Controlling computer by lip gestures employing neural network
PublikacjaResults of experiments regarding lip gesture recognition with an artificial neural network are discussed. The neural network module forms the core element of a multimodal human-computer interface called LipMouse. This solution allows a user to work on a computer using lip movements and gestures. A user face is detected in a video stream from a standard web camera using a cascade of boosted classifiers working with Haar-like features....
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Resolving conflicts in object tracking for automatic detection of events in video
PublikacjaW referacie przedstawiono algorytm rozwiązywania konfliktów w śledzeniu obiektów ruchomych. Proponowana metoda wykorzystuje predykcję stanu obiektu obliczaną przez filtry Kalmana oraz dopasowuje wykryte obiekty do struktur śledzących ich ruch na podstawie deskryptorów koloru i tekstury. Omówiono specyficzne sytuacje powodujące konflikty, takie jak rozdzielanie obiektów. Przedstawiono wyniki testów. Algorytm może być zastosowany...
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Polymer Modified Bitumen
PublikacjaIn this paper we present the benefits of using polymers as an asphalt modifiers, especially the low molecular weight reactive compounds, which are capable of forming an polymer network with bitumen "in situ" in the process of its modification.
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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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Visual method for detecting critical damage in railway contact strips
PublikacjaEnsuring an uninterrupted supply of power in the electric traction is vital for the safety of this important transport system. For this purpose, monitoring and diagnostics of the technical condition of the vehicle's power supply elements are becoming increasingly common. This paper presents a new visual method for detecting contact strip damage, based on measurement and analysis of the movement of the overhead contact line (OCL)...
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Copper(I) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
PublikacjaReaction of copper(I) halides with chiral dithiodianthranilidesmdtaandbdtaafforded polymeric complexeswhere polynuclear CuX clusters were linked together by ditopic bridging ligands into 1D chains or 2D layerstructures. In the case of racemic ligands double stranded chain polymers were formed where the Cu4X4(X = I or Br) cores are connected by enantiomeric pairs of the ditopic ligands. In contrast, a homochiralmdtaligand created...