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Search results for: INVERSE%20MODELING
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Exploring the cocrystallization potential of urea and benzamide
PublicationThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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R&D in a post centrally-planned economy: The macroeconomic effects in Poland
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublicationPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation
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The effective elastic properties of human trabecular bone may be approximated using micro-finite element analyses of embedded volume elements.
PublicationBoundary conditions (BCs) and sample size affect the measured elastic properties of cancellous bone. Samples too small to be representative appear stiffer under kinematic uniform BCs (KUBCs) than under periodicity-compatible mixed uniform BCs (PMUBCs). To avoid those effects, we propose to determine the effective properties of trabecular bone using an embedded configuration. Cubic samples of various sizes (2.63, 5.29, 7.96, 10.58...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublicationWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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A hypothesis for GPCR activation
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Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Pompownie dużej mocy z falownikiem wędrującym średniego napięcia
PublicationArtykuł zawiera rys rozwoju napędów przekształtnikowych w stacjach pomp, w szczególności regulacji wydatku kilku pomp, po kolei, przez jeden przemiennik częstotliwości. Omówiono podstawy teoretyczne zjawiska pola niestłumionego i napięcia resztkowego silników, które utrudniają szybkie przełączania silnika pompy pomiędzy zasilaniem regulowanym przez falownik a zasilaniem z sieci. Przedstawiono zasady transferu (przełączania) synchronicznego...
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Sprawczość vs wspólnotowość w postrzeganiu zespołów zróżnicowanych kulturowo
PublicationArtykuł dotyczy problematyki postrzegania i oceny zalet i wad pracy w zespołach zróżnicowanych kulturowo, a w szczególności psychospołecznych wymiarów takiej oceny. Wyniki dotychczasowych badań wskazują, że decyzja o możliwości współpracy z innymi ludźmi poprzedzana jest oceną dokonywaną w odniesieniu do dwóch podstawowych wymiarów wartościowania: sprawczości i wspólnotowości. Koncentracja na efektywności działania ukierunkowanego...
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Luminance Distribution Measurements in CAVE-Type Virtual Reality Systems
PublicationIn this article, the immerse 3D visualization lab just opened at the Gdańsk University of Technology is presented. The effect of user “immersion,” it such virtual reality systems, is largely dependent on the optical properties of projected images. Luminance distribution of screens was measured and the luminance uniformity was determined and discussed.
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Nitrate and nitrite silver complexes with weakly coordinating nitriles
PublicationSimple system of weak nitrile ligands and silver nitrite/nitrate allowed the formation and isolation of coordination compounds of diverse nuclearity and dimensionality. The extension of the network does not enhance the luminescent properties of the ligands however it gives rise to the new MLCT bands in the visible region.
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Distinction of clenbuterol intake from drug or contaminated food of animal origin in a controlled administration trial – the potential of enantiomeric separation for doping control analysis
PublicationThe differentiation of clenbuterol abuse and unintentional ingestion by contaminated meat is crucial with respect to the valuation of an adverse analytical finding in human sports doping control. The proportion of the two enantiomers of clenbuterol may serve as potential discriminating parameter. For the determination of the individual enantiomers, specific methods were developed and validated for the different matrices under investigation...
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Przekształtniki tranzystorowe działające w trybie prądu trójkątnego
PublicationPrzekształtniki oparte na węgliku krzemu mogą być analizowane jako źródła napięcia lub prądu niezależnie od topologii przy odpowiednich parametrach filtru wyjściowego. Szczególnie interesujące są falowniki napięcia działające w trybie prądu trójkątnego. W referacie przedstawiono sterowanie trójfazowym falownikiem napięcia posiadającym właściwości źródła prądu. Pokazano, jak dobrać parametry filtru wyjściowego falownika. Oceniono...
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Hardware cryptography coprocessor for system on chip soft processor
PublicationW artykule przedstawiono realizację sprzętową i programową szyfrującejo i deszyfrującego algorytmu AES.Obydwie implementacje zostały zralizowane z wykorzystaniem układu Virtex II i przetestowane. Jako kryterium porónawcze wybrano zużycie zasobów układu oraz wydajność. Realizacja sprzętowa wykonuje operację szyfrowania 2 dekady szybcie niż wersja programowa, ale wymaga pięciokrotnie więcej zasobówIn this paper hardware and software...
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Validation of Interpolation Algorithms for Multiscale UV-VIS Imaging Using UAV Spectrometer
PublicationIn this study, we present a comparison of popular methods for the interpolation of irregular spatial data in order to determine the applicability of each algorithm for hyperspectral reflectance estimation. The algorithms were benchmarked against a very high-resolution orthoimage from an RGB camera and medium-resolution satellite imagery from Sentinel-2A. We tested five interpolation algorithms: Triangulated Irregular Network (TIN),...
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On the Matano Plane Position in Multicomponent Diffusion Couples
PublicationEven though several methods of diffusion analysis avoid a necessity for the Matano plane determination, the Matano plane locations are of interest in the multicomponent couples and when tracer experiments are performed. The positions of the Matano plane calculated from the concentration profiles should be exactly the same. However, due to experimental errors, the results can differ significantly. In the paper we consider Matano...
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On the Matano Plane Position in Multicomponent Diffusion Couples
PublicationEven though several methods of diffusion analysis avoid a necessity for the Matano plane determination, the Matano plane locations are of interest in the multicomponent couples and when tracer experiments are performed. The positions of the Matano plane calculated from the concentration profiles should be exactly the same. However, due to experimental errors, the results can differ significantly. In the paper we consider Matano...
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Measurements of fundamental properties of homogeneous tissue phantoms
PublicationWe present the optical measurement techniques used in human skin phantom studies. Their accuracy and the sources of errors in microscopic parameters’ estimation of the produced phantoms are described. We have produced optical phantoms for the purpose of simulating human skin tissue at the wavelength of 930 nm. Optical coherence tomography was used to measure the thickness and surface roughness and to detect the internal inhomogeneities....
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Approach for Determination of Functioning of Lower Limb Muscles
PublicationThe purpose of the study is elaboration of approach for determination of functioning of chosen muscles that are essential for gait performance (Tibialis Anterior, Rectus Femoris, Gastrocnemius Medialis, Biceps Femoris). The scope of the study involves the analysis of the symmetric planar motion performing in the sagittal plane of the body by applying planar multibody model and electromyography signals (EMG) registered over normal...
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Quadrotor Flight Controller Design Using Classical Tools
PublicationA principal aspect of quadrocopter in-flight operation is to maintain the required attitude of the craft’s frame, which is done either automatically in the so-called supervised flight mode or manually during man-operated flight mode. This paper deals with the problem of flight controller (logical) structure and algorithm design dedicated for the man-operated flight mode. The role of the controller is to stabilise the rotational...
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Effect of Axial Porosities on Flexomagnetic Response of In-Plane Compressed Piezomagnetic Nanobeams
PublicationWe investigated the stability of an axially loaded Euler–Bernoulli porous nanobeam considering the flexomagnetic material properties. The flexomagneticity relates to the magnetization with strain gradients. Here we assume both piezomagnetic and flexomagnetic phenomena are coupled simultaneously with elastic relations in an inverse magnetization. Similar to flexoelectricity, the flexomagneticity is a size-dependent property. Therefore,...
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Linear Micropolar Elasticity Analysis of Stresses in Bones Under Static Loads
PublicationWe discuss the finite element modeling of porous materials such as bones using the linear micropolar elasticity. In order to solve static boundary-value problems, we developed new finite elements, which capture the micropolar behavior of the material. Developed elements were implemented in the commercial software ABAQUS. The modeling of a femur bone with and without implant under various stages of healing is discussed in details
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Interaction Between Storm Water Conduit Flow and Overland Flow for Numerical Modelling of Urban Area Inundation
PublicationNowadays we can observe increasing frequency of inundations in cities. This makes accurate predicting of inundations more important than ever. Numerical modeling of this issue requires complex approach with simultaneous calculations of pipe flow and surface flow. In this paper, after a short review of known methods used for solving pipe and surface flow, we will try to answer the question if presented methods would be sufficiently...
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Zastosowanie modułu symulacji dynamicznej programu CAD w analizie układu napędowego elektronarzędzia
PublicationW referacie przedstawiono analizę mechanicznego układu przeniesienia napędu elektronarzędzia (wyrzynarki elektrycznej) przy zastosowaniu Modułu Symulacji Dynamicznej (MSD) programu Autodesk Inventor (AI). Opracowano modele 3D poszczególnych części elektronarzędzia i połączono je przy zachowaniu tzw. kinematyki odwrotnej. Przeprowadzono analizę wpływu poszczególnych węzłów kinetycznych na przebieg momentu na wale silnika elektrycznego....
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Recent advances in 3D bioprinted tumor models for personalized medicine
PublicationCancerous tumors are among the most fatal diseases worldwide, claiming nearly 10 million lives in 2020. Due to their complex and dynamic nature, modeling tumors accurately is a challenging task. Current models suffer from inadequate translation between in vitro and in vivo results, primarily due to the isotropic nature of tumors and their microenvironment's relationship. To address these limitations, hydrogel-based 3D bioprinting...
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The multiscalar control of induction motor with the sliding mode controllers
PublicationThe control structure of induction motor is proposed in this paper. The structure of multiscalar control with conventional PI - controllers is well known in literature. The sliding mode multiscalar control (SMMC) conception is presented in this paper. The induction motor is fed by voltage source inverter. Comparison between two multiscalar control method is showed.
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Oversizing the photovoltaic generator capacity in a micro photovoltaic plant
PublicationA significant part of photovoltaic micro installations in Poland is characterized by photovoltaic generator oversizing in relation to the inverter. The idea of oversizing, however, still raises doubts among some plant owners. In the paper, the energy yield of installation with an oversized and not oversized photovoltaic generator is presented on selected examples, showing the legitimacy of oversizing.
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Port-based approach to distributed transfer function method
PublicationIn the paper there is presented an uniform, port-based approach to modeling of both lumped and distributed parameter systems. Port-based model of distributed system has been defined by application of distributed transfer function method (DTFM). The approach proposed combines versatility of port - based modeling and accuracy of distributed transfer function method. It enables to formulate appropriate input data for computer analysis...
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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublicationThis paper presents a new approach for variability analysis of microwave devices with a high dimension of uncertain parameters. The proposed technique is based on modeling an approximation of system by its poles and residues using several modeling methods, including ordinary kriging, Adaptive Polynomial Chaos (APCE), and Support Vector Machine Regression (SVM). The computational cost is compared with the traditional Monte-Carlo...
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Value of Age Diversity – Declarations and Practice in Polish Organizations
PublicationThe present article relates to management of age diverse teams in organisations and enterprises located in Poland. Managing diversity is an active and conscious process leading not only to a lack of discriminatory conduct but above all to making full use of the potential of the team. The potential resulting from the diversity of knowledge, skills and experience. The diversity of the age of the team members is in fact a differentiation...
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Common-Mode Voltage and Bearing Currents in PWM Inverters: Causes, Effects and Prevention
PublicationIn modern induction motor drives an increase of transistors' switching frequency and a decrease of switching times are the sources of some serious problems. The high dv/dt and the common mode voltage generated by the inverter PWM control results in the appearances of bearing currents, shaft voltages, motor terminal overvoltages, the decrease of motor efficiency, and electromagnetic interference. The aspects of common mode (CM)...
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Appendix E
PublicationThe advance of variable speed drives systems (VSDs) engineering highlights the need of specific technical guidance provision by electrical machines and drives manufacturers, so that such applications can be properly designed to present advantages in terms of both energy efficiency and expenditure. This book presents problems and solutions related to inverter-fed electrical motors. Practically orientated, the book describes the...
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Space vector modulation in multilevel inverters of the servo drives of the trajectory measurements telescopes
PublicationUsing the MatLab/Simulink mathematical model of a three-phase three-level voltage inverter, the influence of the space-vector modulation (SVM) algorithm on the pulsations of the current (torque) of an AC motor in the range of low rotation speeds is considered. It is shown that the SVM of the second kind does not provide a pulsations level comparable to the pulsations of a sinusoidal pulse-width modulation (SPWM), both in the static...
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Hazards of a flooding event in the city of Gdansk and possible forms of preventing the phenomenon – case study
PublicationThe main objective is to examine the urban flood hazard in the city of Gdansk and to determine the possibilities of preventing this phenomenon. Hydrological and hydraulic modeling was used for the case study analysis of urban flood in Strzyża basin, applying the HEC-HMS and HEC-RAS systems. The result of modeling with the assumption of torrential rainfall with a duration of t = 1 h (from 35 to 58 mm) is the probability of pluvial...
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Uproszone modelowanie sieci dystrybucyjnej na potrzeby analiz przyłączeniowych
PublicationW artykule przedstawiono rozważania na temat sposobu modelowania sieci średniego (SN) i niskiego (nn) napięcia na potrzeby wykonywania analiz przyłączeniowych przez operatorów sieci dystrybucyjnej. Przeprowadzono dyskusję na temat możliwych do wykonania uproszczeń w modelowaniu sieci, które są do zaakceptowania z punktu widzenia uzyskiwanego wyniku końcowego. Głównym elementem wymuszającym uproszenia w modelowaniu jest środowisko...
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Fast geometry scaling of UWB band-notch antennas
PublicationImplementation of band-notch capability plays an important role in the design of ultra-wideband (UWB) antennas. At the same time, appropriate sizing of antenna geometry parameters in order to precisely allocate the notch at the required frequency as well as to ensure sufficient reflection level is quite challenging and has to be based—for reliability reasons—on full-wave electromagnetic (EM) simulations of the structure. In this...
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Isothiocyanates may chemically detoxify mutagenic amines formed in heat processed meat
PublicationMeat consumption represents a dietary risk factor increasing the incidence of common cancers, probably due to carcinogenic amines (HAAs) formed upon meat heating. Interestingly, cancers whose incidence is increased by meat consumption, are decreased in populations consuming brassica vegetables regularly. This inverse correlation is attributed to brassica anticarcinogenic components, especially isothiocyanates (ITCs) that stimulate...
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Rapid dimension scaling of compact microwave couplers with power split correction
PublicationIn this paper, a technique for rapid re-design ofcompact microwave couplers with respect to operating frequency is discussed. Our methodology involves an inverse surrogate model setup using several reference designs optimized (at the level of equivalent circuit representation of the coupler) for a set of operating frequencies within a range of interest. The surrogate establishes the relationship between the operating frequency...
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Mechatronics design, modelling and controlling of the Stewart-Gough platform
PublicationThis paper presents a mechatronics design of a low cost Stewart-Gough platform (SGP) with rotary actuators. The designed SGP is supposed to be applied in a ball & plate control system. The synthesis of the ball & plate control system is also within the subject of the paper. A mechatronics design process of the SGP was conducted with computer-aided design (CAD) software. Unique analytical solutions of an inverse kinematics problem...
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Effect of illumination on noise of silicon solar cells
PublicationTransport and noise properties of silicon solar cells in darkness and under illumination have been studied. The measurements were carried out for both reverse and forward bias of the device. The changes in the sample behaviour are due to the variation of PN junction dynamic resistance and, also, the occurence of both 1/f and generation-recombination noise components