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Wyniki wyszukiwania dla: molecular dynamic simulation
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Modeling and Simulation for Exploring Power/Time Trade-off of Parallel Deep Neural Network Training
PublikacjaIn the paper we tackle bi-objective execution time and power consumption optimization problem concerning execution of parallel applications. We propose using a discrete-event simulation environment for exploring this power/time trade-off in the form of a Pareto front. The solution is verified by a case study based on a real deep neural network training application for automatic speech recognition. A simulation lasting over 2 hours...
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Modeling of wood frame structures with different insulation materials under damaging dynamic loading
PublikacjaWood frame buildings are very popular in regions that are exposed to different dynamic excitations, such as damaging earthquakes. Their seismic resistance is really important in order to prevent structural damages and human losses. This paper presents the results of advanced numerical investigation carried out using the FEM. Based on the models of wall panels, the numerical model of real structure of the wood frame building has...
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Parametric versus nonparametric modelling of dynamic susceptibility contrast enhanced MRI based data
PublikacjaDynamic tracking of a bolus of a paramagnetic agent (dynamic susceptibility contract - DSC) in MRI (magnetic resonance imaging) measurements is successfully used for assessment of the tissue perfusion and the other features and functions of the brain (i.e. cerebral blood flow - CBF, cerebral blood volume - CBV, mean transit time - MTT). The parametric and nonparametric approaches to the identification of MRI models are presented...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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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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Linear Time-Varying Dynamic-Algebraic Equations of Index One on Time Scales
PublikacjaIn this paper, we introduce a class of linear time-varying dynamic-algebraic equations (LTVDAE) of tractability index one on ar- bitrary time scales. We propose a procedure for the decoupling of the considered class LTVDAE. Explicit formulae are written down both for transfer operator and the obtained decoupled system. A projector ap- proach is used to prove the main statement of the paper and sufficient conditions of decoupling...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Dynamic Headspace Sampling as an Initial Step for Sample Preparation in Chromatographic Analysis
PublikacjaThis work represents a brief summary of the use of dynamic headspace (DHS) as a technique for sample preparation in chromatographic analysis. Despite numerous developments in the area of analyte isolation and enrichment, DHS remains one of the fundamental methods used with GC. In our opinion, interest in this technique will not diminish significantly because it conforms to stipulations of green analytical chemistry. Moreover, DHS...
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Low-Cost EM-Simulation-Driven Multi-Objective Optimization of Antennas
PublikacjaA surrogate-based method for efficient multi-objective antenna optimization is presented. Our technique exploits response surface approximation (RSA) model constructed from sampled low-fidelity antenna model (here, obtained through coarse-discretization EM simulation). The RSA model enables fast determination of the best available trade-offs between conflicting design goals. A low-cost RSA model construction is possible through...
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Fast Simulation-Driven Design of a Planar UWB Dipole Antenna with an Integrated Balun
PublikacjaThe paper presents a design of an ultra-wideband (UWB) antenna with an integrated balun. A fully planar balun interfacing the microstrip input of the structure to the coplanar stripline (CPS) input of the dipole antenna is introduced. The electromagnetic (EM) model of the structure includes the dipole, the balun, and the microstrip input to account for interactions over the UWB band. The EM model is adjusted for low reflection...
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DYNAMIC ANALYSIS OF THE IMPACT OF VIBRATION ON HISTORICAL BUILDINGS - AN OWN PROJECT OF EXTERNAL STAIRCASE
PublikacjaThis article presents numerical simulations that concern modeling of interaction of the external staircase’s construction with the observation deck on historic water tower located at Gdansk University of Technology. The interaction occurring according to various methods of the staircase's construction support on the wall of the historic tower was compared. The external staircase that allows for entering onto the monument was subjected...
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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Simulation of the Remanence Influence on the Transient States of the Single-Phase Transformer Including Feedback Preisach Model
PublikacjaThis paper presents the results of the experimental and simulation investigation concerning the influence of remanence in the core of a single-phase transformer at the no-load transient state. Experimental studies consisted of the discharge of the capacitor through the primary winding at several different values of the residual magnetic flux. The paper presents a model of the transformer test system, taking into account the magnetic...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Experimental dynamic study on a timber-frame house using shaking table
PublikacjaThe aim of this paper is to show the results of the shaking table experimental study concerning the behaviour of the model of the timber-frame house under earthquake excitation and impact loading. In order to determine the basic dynamic properties of the undamaged structure, the free vibration and the sweep-sine tests were first conducted. Then, the model was excited using the time history record of the El Centro earthquake of...
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Fading Characteristics for Dynamic Body-to-Body Channels in Indoor and Outdoor Environments
PublikacjaThis paper presents an analysis of the fading characteristics in dynamic body-to-body channels, based on measurements performed at 2.45 GHz in indoor and outdoor environments. The statistical analysis of the small- and large-scale fading shows that the Nakagami Distribution is the best model for the former and the Log-Normal one for the latter. An important influence of body shadowing...
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Artificjal environment for simulation of emergent behaviour
PublikacjaPrzedstawiono opracowane środowisko dla modelowania zjawisk, w których współdziałanie wielu prostych jednostek prowadzi do powstawania złozonych struktur. Sposób oddziaływania jednostki zawarty jest w jej strukturze, która interpretowana jest poprzez specjalnie zdefiniowany język podobny do Prologu.
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Virtual instruments for stroboscopic effects simulation
PublikacjaPrzedstawiono korzyści wynikające z wykorzystania edukacyjnych przyrządów wirtualnych w nauczaniu metrologii. Jako przykład pokazano przyrządy wirtualne umożliwiające zasymulowanie efektu stroboskopowego, m.in. do analizy działania częstościomierza rezonansowego.
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Simulation and measurements for the substance identification by AFM
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Image simulation and annotation for color blinded
PublikacjaW pracy przedstawiono metody symulacji obrazów widzianych przez osoby ze ślepota barw. Ukazano również metody tworzenia obrazów ukazujących różnicę w percepcji kolorów pomiędzy normalnym obserwatorem a osobą ze ślepotą barw. W artykule opisano również metodę interaktywnego opisu koloru wskazywanego piksela obrazu. W rezultacie użytkownik ze ślepota barw może uzyskać informacje opisowe o występujących w obrazie kolorach.
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Simulation and identification of damage in bar structures.
PublikacjaPraca zawiera opis i testy 3 procedur badawczych dotyczących lokalizacjizniszczeń w konstrukcjach. Procedury bazują na danych modalnych jakie obiektgeneruje podczas swoich drgań tzn. częstościach własnych i postaciach drgań Badane są zmiany podatności układu, zmiany krzywizn postaci drgań i wrażli-wość częstości na założone zniszczenia. Odpowiednie procedury wiążące się ztymi trzema metodami są przestestowane na przykładzie wspornika...
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Analysis and simulation of the reliable multicast protocol.
PublikacjaArtykuł przedstawia badania dotyczące protokołu grupowego porządkowania wiadomości-RMP. Opisana została podstawowa idea algorytmów działania protokołu oraz jego najważniejsze własności. Ponadto został on zimplementowany jako część symulatora protokołów komunikacji grupowej. Wyniki badań i dogłębna analiza mechanizmów działania protokołu pozwoliła na wprowadzenie szeregu modyfikacji w stosunku do oryginalnej specyfikacji,...
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Systems modeling and simulation for environmental management.
PublikacjaW pracy omówiono podstawy systemowego modelowania i symulacji w szerokim zakresie zagadnień związanych z zarządzaniem przepływami informacji w środowisko naturalnym.
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Numerical simulation of hardening of concrete plate
PublikacjaThe paper presents a theoretical formulation of concrete curing in order to predict temperature evolution and strength development. The model of heat flow is based on a well-known Fourier equation. The numerical solution is implemented by means of the Finite Difference Method. In order to verify the model, the in situ temperature measurements at the top plate of a road bridge were carried out. A high agreement between numerical...
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PROPELLER INVESTIGATIONS BY MEANS OF NUMERICAL SIMULATION
PublikacjaThe analyses of hydroacoustics are of high interest at the moment due to strong impact of hydroacoustic phenomena on marine environment; the noises, generated e.g. by marine traffic, may be harmful for sea life. The analyses presented here are focused on one of main sources of noises generated by ships, i.e. cavitating propeller. The goal of the work is the assessment of the cavitation phenomenon, carried out with the standard...
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Programmatic Simulation of Laser Scanning Products
PublikacjaThe technology of laser scanning is widely used for producing three-dimensional digital representations of geographic features. The measurement results are usually available in the form of 3D point clouds, which are often used as a transitional data model in various remote sensing applications. Unfortunately, while the costs of Light Detection And Ranging scanners have dropped significantly in recent years, they are still considered...
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Simulation of fracture process in fibrous concrete
PublikacjaArtykuł omawia wyniki modelowania procesu zarysowania w elementach betonowych zawierające stalowe włókna przy zastosowaniu dyskretnego modelu kratownicowego. Beton był modelowany na poziomie mezoskali z uwzględnieniem 5 faz: kruszywa, zaczynu cementowego, włókien i obu stref kontaktu. Obliczenia wykonano dla jednoosiowego ściskania oraz jednoosiowego rozciągania.
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Dynamic analysis of temporary steel grandstand subjected to human-induced excitations due to jumping
PublikacjaSteel grandstands are structures that are frequently used during sport games and many other non-sporting events, such as festivals, music concerts, or even politicians rallies, with participation of a large number of attendees. Unfortunately, the presence of unexpected excessive dynamic loads due to unpredictable behaviour of spectators (e.g. synchronized harmonic jumping or swaying) may lead to...
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On low-fidelity models for variable-fidelity simulation-driven design optimization of compact wideband antennas
PublikacjaThe paper addresses simulation-driven design optimization of compact antennas involving variable-fidelity electromagnetic (EM) simulation models. Comprehensive investigations are carried out concerning selection of the coarse model discretization density. The effects of the low-fidelity model setup on the reliability and computational complexity of the optimization process are determined using a benchmark set of three ultra-wideband...
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Supporting development of the smart ship technology by CFD simulation of ship behavior in close to real operational conditions
PublikacjaThe shipping industry is at the milestone of technological development – autonomous ships. Involving smart technologies accelerates development of green and safe shipping. Also IMO regulations, especially EEDI en-hanced application of new technologies. Meeting economic and ecological requirements future ships need to be designed with respect to increased reliability and operational performance. Design process of ships may be improved...
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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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Reinforcement Learning Algorithm and FDTD-based Simulation Applied to Schroeder Diffuser Design Optimization
PublikacjaThe aim of this paper is to propose a novel approach to the algorithmic design of Schroeder acoustic diffusers employing a deep learning optimization algorithm and a fitness function based on a computer simulation of the propagation of acoustic waves. The deep learning method employed for the research is a deep policy gradient algorithm. It is used as a tool for carrying out a sequential optimization process the goal of which is...
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Multi-agent large-scale parallel crowd simulation with NVRAM-based distributed cache
PublikacjaThis paper presents the architecture, main components and performance results for a parallel and modu-lar agent-based environment aimed at crowd simulation. The environment allows to simulate thousandsor more agents on maps of square kilometers or more, features a modular design and incorporates non-volatile RAM (NVRAM) with a fail-safe mode that can be activated to allow to continue computationsfrom a recently analyzed state in...
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Identification of dynamic parameters in the context of diagnostics of steel tank with different level of liquid.
PublikacjaThe paper presents an experimental study to identify the dynamic parameters of a water-filled tank model. The experimental modal analysis approach involving the excitation at one point of the structure and acquisition of vibra tions at selected points distri buted over the tank surface allowed to determine the resonance frequencies, mode shapes and damping ratios. The main aim of the research was to examine the influence of...
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Selected dynamic properties of adaptive proportional observer of induction motor state variables
PublikacjaThis paper presents problems related to the design and the stability of adaptive proportional observer which is used for estimation of magnetic flux and motor speed in sensorless control systems of induction motor. The gain matrix of the observer was chosen by genetic algorithm and alternatively by pole placement method. It has been shown that adaptive proportional observer is stable if the...
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Development of a simulation model of the activities of a transport and forwarding enterprise in the organization of international road cargo transportation
PublikacjaThe object of this study is the process of planning the work of a transport and forwarding company when serving different categories of customers who need organizational support for the delivery of goods by road transport in international traffic. The solved problem is due to the need to devise recommendations for organizing the work of forwarders when interacting with customers of transport and forwarding services that export...
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Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublikacjaMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
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Comparison of properties of the new electro-mechanical model and circumferential model of the inductive-dynamic drive
PublikacjaThe article presents a new electromechanical model of inductive-dynamic drive. The model is implemented in two environments: Maxwell for analyzing electrodynamic phenomena including moving of the disc and Ansys which allows for stress analysis on the basis of the volume forces imported from Maxwell. Additionally, a model validation by comparing with the existing circumferential model was carried out.
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Development Of Dynamic Method For Evaluation Of Corrosion Rate On The Example Of Organic Corrosion İnhibitor
PublikacjaMeasurements of the corrosion rate belong to the most important aspects of materials science. In order to reduce material loss corrosion inhibitors are used. However selection of proper inhibitor should be based on evaluation of its mechanism and effective concentrations. Mechanism of inhibition usually has dynamic character so physicochemical parameters are changing in time. Most of actually used methods...
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Interline power flow controller - properties and control strategy in dynamic states
PublikacjaHigh-power electronic converter topologies, in such forms as Unified Power Flow Controllers (UPFC), Static Compensators (STATCOM) and Interline Power Flow Controllers (IPFC), have been used to enhance and optimize the use of transmission facilities, under the concept of a flexible ac transmission system (FACTS). In Europe, the anticipated proliferation of distributed-generation (DG) in the near future, driven by governmental initiatives...
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublikacjaMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Electrochemical simulation of metabolism for antitumor-active imidazoacridinone C-1311 and in silico prediction of drug metabolic reactions
PublikacjaThe metabolism of antitumor-active 5-diethylaminoethylamino-8-hydroxyimidazoacridinone (C-1311) has been investigated widely over the last decade but some aspects of molecular mechanisms of its metabolic transformation are still not explained. In the current work, we have reported a direct and rapid analytical tool for better prediction of C-1311 metabolism which is based on electrochemistry (EC) coupled on-line with electrospray...
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Dynamic Charging of Electric Buses as a Way to Reduce Investment Risks of Urban Transport System Electrification
PublikacjaNight charging and fast charging are currently the two most common systems for charging electric buses. Despite the fact that numerous trial installations were started, neither of these two systems has obtained unqualified approval of the users. The alternative is to charge vehicles in motion - dynamic charging which combines the advantages of trolleybus transport and of electric buses. One of the advantages is the reduction of...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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Novel application of dynamic electrochemical impedance monitoring to a cataphoretic coating process
PublikacjaThe paper presents a novel method of on-line impedance monitoring of cataphoretic coating application process. Utilization of dynamic electrochemical impedance spectroscopy (DEIS) overcame the fundamental problem connected with non-stationarity of the aforementioned coating deposition process, which eliminates classical impedance spectroscopy technique from a real-time description of cataphoresis. The paper illustrates selected examples...
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Simulation Studies of Control Systems for Doubly Fed Induction Generator Supplied by the Current Source Converter
PublikacjaThe control system for a Doubly Fed Induction Generator (DFIG) supplied by a grid-connected Current Source Converter (CSC) is presented in this paper. Nonlinear transformation of DFIG model to the multi-scalar form is proposed. The nonlinear control strategy of active and reactive power of DFIG is realized by feedback linearization. In the proposed control scheme, the DFIG model and CSI parameters are included. Two Proportional-Integral...
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Quality increase for single-welded joints of thin-walled structures by means of simulation modelling
PublikacjaThe Simulation calculation module and the SolidWorks software package have helped to define the optimal shape and dimensions of single-welded joints which may serve the basis for calculating the process parameters of welding. Having compared the models with different weld cross-sections the authors have defined that the weld height and width do not significantly affect the stress concentration, and the stress concentration and...