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Wyniki wyszukiwania dla: moleular modelling
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Modelling of Asphalt Mixes under Long Time Creep at Low Temperatures
PublikacjaProper description of asphalt mixtures behavior under long time load is one of the most important factors in analyses of strain and stress relations at low temperatures both from traffic and environmental loads. For example different models of thermal stress accumulation require different approaches of description of asphalt concrete. But in all cases it is required to describe its behavior under long time loading, which in some...
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Adaptive estimation of the transformer stray capacitances for DC–DC converter modelling
PublikacjaNew low cost and accurate estimation method of transformer stray capacitances for wide band DC–DC converter modelling and design is proposed. The Wiener filter (WF) method is applied to estimate the transformer impedance – referred to the selected transformer winding configurations. Laboratory tests are used to adapt the filter, that is to find optimal impedance which minimises mean square error between measured, noise perturbed...
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A SHORT REVIEW OF BLOOD FLOW MODELLING METHODS: FROM MACRO- TO MICROSCALES
PublikacjaThe aim of this paper it to review various scale approaches to the blood flow modelling. Blood motion may be described by three types of mathematical models according to the observed scales or resolutions, namely microscopic, mesoscopic and macroscopic descriptions. The above approaches are discussed together with their advantages and disadvantages. Several results of mesoscopic simulations are presented with particular attention...
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Improving the Accuracy in Sentiment Classification in the Light of Modelling the Latent Semantic Relations
PublikacjaThe research presents the methodology of improving the accuracy in sentiment classification in the light of modelling the latent semantic relations (LSR). The objective of this methodology is to find ways of eliminating the limitations of the discriminant and probabilistic methods for LSR revealing and customizing the sentiment classification process (SCP) to the more accurate recognition of text tonality. This objective was achieved...
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Improved Uniform Sampling in Constrained Domains for Data-Driven Modelling of Antennas
PublikacjaData-driven surrogate modelling of antenna structures is an attractive way of accelerating the design process, in particular, parametric optimization. In practice, construction of surrogates is hindered by curse of dimensionality as well as wide ranges of geometry parameters that need to be covered in order to make the model useful. These difficulties can be alleviated by constrained performance-driven modelling with the surrogate...
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Comparative analysis of spectral and cepstral feature extraction techniques for phoneme modelling
PublikacjaPhoneme parameter extraction framework based on spectral and cepstral parameters is proposed. Using this framework, the phoneme signal is divided into frames and Hamming window is used. The performances are evaluated for recognition of Lithuanian vowel and semivowel phonemes. Different feature sets without noise as well as at different level of noise are considered. Two classical machine learning methods (Naive Bayes and Support...
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The statistical impact of experimental result scatter of asphalt mixtures on their numerical modelling
PublikacjaThe paper presents selected test results of asphalt mixture conducted in low temperatures. The obtained parameters are highly diverse. It concerns ultimate breaking loads, stiffness parameters related to Young's modulus but also the fracture course. Statistical analysis upon the results makes it possible to relevantly estimate the material-defining parameter values. Such a random approach leads to the mean values of breaking and...
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Identification and non-integer order modelling of synchronous machines operating as generator
PublikacjaThis paper presents an original mathematical model of a synchronous generator using derivatives of fractional order. In contrast to classical models composed of a large number of R-L ladders, it comprises half-order impedances, which enable the accurate description of the electromagnetic induction phenomena in a wide frequency range, while minimizing the order and number of model parameters. The proposed model takes into account...
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Quadratic stochastic operators as a tool in modelling the dynamics of a distribution of a population trait
PublikacjaQuadratic stochastic operators can exhibit a wide variety of asymptotic behaviours and these have been introduced and studied recently. In the present work we discuss biological interpretations that can be attributed to them. We also propose a computer simulation method to illustrate the behaviour of iterates of quadratic stochastic operators.
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The Influence of Modelling Material Zones on Strains and Stresses at Weld Toe Notch
PublikacjaThe latest development in the field of welding technology enabled prefabrication of thin-walled sandwich structures in an industrial scale. Sandwich structures fabricated of steel, or aluminium alloy plates and stiffeners are welded with the use of hi-power CO2 lasers. Strength analysis of such structures with the use of finite element method needs proper material modelling.In this paper the material model of steel sandwich panel...
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Analytical Modelling of the Multicell Piezoelectric Motor Based on Three Resonance Actuators
PublikacjaThis paper presents analytical model of the multicell piezoelectric motor. The results, obtained in the field of piezoelectric motors, have pointed out that these motors have potentially high possibilities in the future of special applications. The studied multicell piezoelectric motor have a stator using three rotating mode actuators. A theoretical analysis of operating principle of the rotating mode motor has been described....
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Interactive Prototypes in Teaching User-Centred Design and Business Process Modelling
PublikacjaThis publication describes experiences gathered during the use of interactive prototyping in two areas: design of user interfaces for a touch screen information kiosk and interactive prototyping of business processes. Prototyping is promoted here as a technique useful for both visualizing design concepts and for stimulating communication within relevant teams. Developing interactive prototypes of use interfaces is discussed here...
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Numerical modelling of moored floating structures using SPH. Preliminary results
PublikacjaThis article presents partial results of the works carried out under the research project "The development of the methodof modeling the dynamics of the floating (offshore) objects subjected to the environment influence", which aims at developing computational methods for modeling the dynamics of offshore structures.The article contains the description of the method of modeling the hydrodynamic impacts using SPH method and the description...
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A novel heterogeneous model of concrete for numerical modelling of ground penetrating radar
PublikacjaThe ground penetrating radar (GPR) method has increasingly been applied in the non-destructive testing of reinforced concrete structures. The most common approach to the modelling of radar waves is to consider concrete as a homogeneous material. This paper proposes a novel, heterogeneous, numerical model of concrete for exhaustive interpretation of GPR data. An algorithm for determining the substitute values of the material constants...
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Optimal Design of Transmitarray Antennas via Low-Cost Surrogate Modelling
PublikacjaOver the recent years, reflectarrays and transmitarrays have been drawing a considerable attention due to their attractive features, including a possibility of realizing high gain and pencil-like radiation patterns without the employment of complex feeding networks. Among the two, transmitarrays seem to be superior over reflectarrays in terms of achieving high radiation efficiency without the feed blockage. Notwithstanding, the...
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Modelling and simulations in time-fractional electrodynamics based on control engineering methods
PublikacjaIn this paper, control engineering methods are presented with regard to modelling and simulations of signal propagation in time-fractional (TF) electrodynamics. That is, signal propagation is simulated in electromagnetic media described by Maxwell’s equations with fractional-order constitutive relations in the time domain. We demonstrate that such equations in TF electrodynamics can be considered as a continuous-time system of...
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Road safety analysis in Poland using time-series modelling techniques
PublikacjaA number of international studies argue that there is a correlation between the number of traffic fatalities and the degree of public activity. The studies use the unemployment rate to support that argument. As unemployment grows miles travelled fall, a factor known to affect road safety. This relationship seems to be true for Poland, as well. The model presented in the paper is intended to prove it. It is a structural time-series local...
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FE-modelling of strain localization in concrete with coupled elasto-plasticity and damage
PublikacjaW artykule przedstawiono wyniki numerycznej dla zginania belki betonowej przy zastosowaniu modelu sprężysto-plastycznego, modelu z degradacja sztywności i modelu połączonego sprężysto-plastycznego z degradacją sztywności. Wszystkie modele rozszerzono o długość charakterystyczną mikrostruktury za pomocą teorii nielokalnej.
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Multi-scale modelling of concrete beams subjected to three-point bending
PublikacjaW artykule przedstawiono wyniki numeryczne MES dwuskalowego modelowania belek betonowych z nacięciem na poziomie skali makro i mezo. Obliczenia wykonano przy wykorzystaniu modelu degradacji sztywności z nielokalnym osłabieniem. Beton został opisany na poziomie skali mezo jako stochastyczny materiał 3-składnikowy złożony z kruszywa, zaczynu cementowego oraz stref kontaktu. Natomiast na poziomie skali makro został opisany jako materiał...
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J. FE modelling of cracks in concrete elements within continuum mechanics.
PublikacjaW artykule przedstawiono wyniki symulacji rys zakrzywionych w elementach betonowych w warunkach mieszanego sposobu obciążenia. Symulacje wykonano przy zastosowaniu 3 różnych modeli: modelu sprężysto-plastycznego, modelu w ramach mechaniki zniszczeniowej i modelu z rysami obracającymi się.
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Modelling of localization of deformation in quasi-brittle materials with a continuum and discrete model
PublikacjaW artykule przedstawiono wyniki obliczeń lokalizacji odkształceń w materiałach kruchych przy zastosowaniu 2 modeli w ramach mechaniki ośrodka ciągłego i jednego modelu w ramach ośrodka dyskretnego. W przypadku pierwszy zastosowano model sprężysto-plastyczny i model zniszczeniowy rozszerzony o długość charakterystyczną mikrostruktury. W przypadku drugim przyjęto model rusztowy złożony z beleczek.
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Bounding approach to parameter estimation without prior knowledge on modeling error and application to quality modeling in drinking water distribution systems
PublikacjaW artykule rozważana jest estymacja parametrów modelu autoregresji z ruchoma średnią i sygnałem wejściowym (ARMAX) z wykorzystaniem przedziałowego modelu błędu. Zakłada się, że granice błędu struktury modelu są nieznane, bądź znane, ale bardzo konserwatywne. Dla zmniejszenia tego konserwatyzmu proponowane jest idea modeli punktowo-parametrycznych, w której występują zbiory parametrów i błędu modelu odpowiadające wszystkim wejściom....
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublikacjaPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Molecular-dynamics simulation of clustering processes in sea-ice floes
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Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublikacjaExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Molecular targets for antifungals in amino acid and protein biosynthetic pathways
PublikacjaFungi cause death of over 1.5 million people every year, while cutaneous mycoses are among the most common infections in the world. Mycoses vary greatly in severity, there are long-term skin (ringworm), nail or hair infections (tinea capitis), recurrent like vaginal candidiasis or severe, life-threatening systemic, multiorgan infections. In the last few years, increasing importance is attached to the health and economic problems...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublikacjaInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Cation diffusion coefficients in CuAgI via molecular dynamics simulations
PublikacjaPraca prezentuje wyniki analizy strukturalnej otrzymane poprzez symulacje dynamiczno-molekularne (zespół NpT, dwuciałowy potencjał Vashisty-Rahmana) superjonowego związku o składzie (1-x)Cu-xAg-I, x = 0.0, 0.25, 0.5, 0.75, 1.0). Wyznaczono wartość współczynnika dyfuzji kationów i energii aktywacji w funkcji składu szkła i temperatury. Otrzymane rezultaty porównano z danymi literaturowymi.
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Current molecular methods for the detection of hepatitis B virus quasispecies
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Current rectification in molecular junctions produced by local potential fields
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Molecular Dynamics of a Vasopressin V2 Receptor in a Phospholipid Bilayer Membrane
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The structure of rarefied and densified PbSiO3 glass: a molecular dynamics study.
PublikacjaArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychstruktury rozrzedzonego i zagęszczonego szkła PbSiO3 (w zakresie gęstości od 3000 kg/m3 do 8000 kg/m3). Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano ze strukturą szkła PbSiO3 o normalnej gęstości (5970kg/m3) oraz ze strukturą rozrzedzonych i zagęszczonych szkieł PbGeO3.
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Cationic or anionic surfactant oscillators for molecular recognition of taste substances
PublikacjaOtrzymano krzywe oscylacyjne róznicy potencjału elektrochemicznego miedzy fazami wodnymi oscylatora zawierajacego jonowy surfanktant. Były one analizowane poprzez konsrukcje portretów fazowych uzywając metody opóźnienia czasowego. Kształt portertów fazowych jest rożny dla układów z kationowym lub anionowym surfanktantem. Szeregi wzrostu powierzchni atraktorów dla tych dwoch oscylatorów sa także rózne.
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Oscillators with anionic surfactants as systems for molecular recognition of taste substances
PublikacjaZaprezentowano, charakterystyki oscylacyjne układów trojfazowych, ktore mogą byc uzyte do rozpoznawania substancji smakowych. Zaobserwowano, że zmiany osylacyjne róznicy potencjału elektrycznego miedzy fazami wodnymi zależą od rodzaju substancji smakowej obecnej w układzie. Ich rózne wartosci poczatkowe są ważną cechą z punktu mozliwości zastosowania tych układów w sensorach smaku. Dla kazdego układu wyznaczono portrety fazowe...
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublikacjaThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublikacjaThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublikacjaThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
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Slow growth conservation and molecular characterization of Deutzia scabra Thunb
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Molecular Insight into the Self-Assembly Process of Cellulose Iβ Microfibril
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PF5 and PCl5 interacting with water – Comparative study at the molecular level
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Functionalized polypyrroles. New molecular materials for electrocatalysis and related applications
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Raman spectroscopy analysis of molecular configuration forms of the macular xanthophylls
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Porphyrazines as Molecular Scaffolds: Flexible Syntheses of Novel Multimetallic Complexes
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FT-IR studies of molecular interactions in formamide-methanol mixtures
PublikacjaTechniką ATR zmierzono widma FT-IR roztworów metanolu(MeOH) i formamidu(FA) w całym zakresie ich składu. Przeprowadzono analizę faktorową widm, która wykazała obecność dwóch kompleksów molekularnych matanolu z formamidem. Na podstawie profilów stężeniowych indywiduów absorbujących wyznaczono średni skład kompleksów w zależności od składu mieszaniny. Przeprowadzono również analizę pasma CO formamidu metodą widm różnicowych. Wyniki...
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Molecular interaction sensors: a new detector platform for separation methods
PublikacjaPotencjometria jest nową metodą detekcji dla chromatografii cieczowej (LC)i elektroforezy kapilarnej (CE). Zastosowanie potencjometrii dla chromatograficznych technik wynika z faktu, że sygnał z detektora jest zależny od stanu rozdzielenia analitów nad pokryciem sensora i od rodzaju eluentu. Rozdzielenie analitu powoduje zmiany potencjału, a zmiany te można zaklasyfikować jako potencjometryczne. Do opisu ilościowego potrzebny jest...
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Parkinson’s disease: Etiopathogenesis, molecular basis and potential treatment opportunities
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublikacjaSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...