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Wyniki wyszukiwania dla: system theory
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublikacjaWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Analytical Buckling of FG Nanobeams on The Basis of A New One Variable First-Order Shear Deformation Beam Theory
PublikacjaIn this work, buckling analysis of functionally graded (FG) nanobeams based on a new refined beam theory has been analyzed. The beam is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new obtained beam theory has only one variable which leads to one equation similar to the Euler beam theory and also is free of any shear correction factor. The equilibrium equation has been...
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Analytical Buckling of FG Nanobeams on The Basis of A New One Variable First-Order Shear Deformation Beam Theory
PublikacjaIn this work, buckling analysis of functionally graded (FG) nanobeams based on a new refined beam theory has been analyzed. The beam is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new obtained beam theory has only one variable which lead to one equation similar to Euler beam theory and also is free of any shear correction factor. The...
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Employee Well-being in the Perspective of Positive Psychology and of the Job Demands-Resources Theory. The Role of Trust Within the Organization
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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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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Systems of General Grants for Local Governments in Selected EU Countries Against the Background of the General Theory of Fiscal Policy
PublikacjaFiscal policy, including its expenditure aspect, is often discussed and analysed from a variety of angles in the literature on public finances, undoubtedly due to the major importance of this topic. However, not all areas of the expenditure part of fiscal policy have been subjected to in-depth analysis. One of the less discussed tools of fiscal policy consists of general purpose transfers, which are a certain type of expenditure...
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Automated Valuation Model based on fuzzy and rough set theory for real estate market with insufficient source data
PublikacjaObjective monitoring of the real estate value is a requirement to maintain balance, increase security and minimize the risk of a crisis in the financial and economic sector of every country. The valuation of real estate is usually considered from two points of view, i.e. individual valuation and mass appraisal. It is commonly believed that Automated Valuation Models (AVM) should be devoted to mass appraisal, which requires a large...
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Crafting an ultrashort workplace incivility scale and determining cutoffs for varied risk levels through item response theory
PublikacjaWorkplace incivility (WI), characterized by disrespectful or rude behavior in the workplace, is linked to poor mental health and overall well-being. The Workplace Incivility Scale (WIS) is a popular 7-item measure for assessing WI. There is a current need for an ultrashort conceptually clear version of the WIS. In addition, the cutoffs for varied at-risks of WI, requiring intervention, remains unknown. Using data from 426 employees...
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Nonlocal three-dimensional theory of elasticity for buckling behavior of functionally graded porous nanoplates using volume integrals
PublikacjaIn this paper, the buckling of rectangular functionally graded (FG) porous nanoplates based on threedimensional elasticity is investigated. Since, similar researches have been done in two-dimensional analyses in which only large deflections with constant thickness were studied by using various plate theories; therefore, discussion of large deformations and change in thickness of plates after deflection in this study is examined....
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublikacjaThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Evolutionary Sets Of Safe Ship Trajectories: A New Approach To Collision Avoidance
PublikacjaThe paper introduces a new method of solving multi-ship encounter situations for both open waters and restricted water regions. The method, called evolutionary sets of safe trajectories combines some of the assumptions of game theory with evolutionary programming and aims to find optimal set of safe trajectories of all ships involved in an encounter situation. In a two-ship encounter situation it enables the operator of an on-board...
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Free trade with the former COMECON Countries as Unequal Exchange
PublikacjaTwo authors of this chapter were born to the East of what was once The Iron Curtain and two to the West. From both angles, the two systems – capitalism and communism – seemed to be as contrary to each other as possible. Few people are aware that in terms of industrial and trade policy, both classical capitalism and communism had a common root in the theories of German economist Friedrich List (1789-1846) (List, 1841). In fact,...
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Information content of systems as a physical principle
PublikacjaTo explain the conceptual gap between classical and quantum and other, hypothetical descriptions of the world, several principles have been proposed. So far, all these principles have not explicitly included the uncertainty relation. Here we introduce an information content principle ( ICP ) which represents a constrained uncertainty principle. The principle, by taking into account the encoding and decoding properties of a single physical...
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Singlet oxygen-dominated peroxymonosulfate activation by layered crednerite for organic pollutants degradation in high salinity wastewater
PublikacjaAdvanced oxidation processes have been widely studied for organic pollutants treatment in water, but the degradation performance of radical-dominated pathway was severely inhibited by the side reactions between the anions and radicals, especially in high salinity conditions. Here, a singlet oxygen (1O2)-dominated non-radical process was developed for organic pollutants degradation in high salinity wastewater, with layered crednerite...
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COLREGS compliance in Evolutionary Sets of Cooperating Ship Trajectories
PublikacjaIn general, Evolutionary Sets of Cooperating Ship Trajectories combine some of the assumptions of game theory with evolutionary programming and aim to find optimal set of cooperating trajectoriesof all ships involved in an encounter situation. In a two-ship encounter situation the method enables the operator of an on-board collision-avoidance system to predict the most probable behaviour of atarget and to plan the own manoeuvres...
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ON EGNOS MONITORING IN LOCAL CONDITIONS
PublikacjaAny SBAS system should deliver to the user corrections to pseudoranges as well as information about the system integrity. In theory, as soon as the system is permanently monitored by RIMS stations, it is impossible to deliver the fault information to the user. However many observations shows that accuracy of EGNOS service in the same time are different in different places, which shows the influence of local conditions on them....
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Dynamic analysis of the impact of the wind spectrum according to the theory of Davenport for lightweight structures of the roof in sports hall Czyzyna in Cracow.
PublikacjaThe main aim of this analysis is to characterize numerical simulations connected with modeling dynamic influence of wind on the lightweight structures of the roof in sports hall – “Czyżyna”. This hall is built in Cracow. The article also involves the proposals of the solutions connected with dynamic influence of the wind – Davenport’s method has been used. These proposals have not been taken into consideration at the detailed engineering...
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane-Mindlin theory with application to damage detection
PublikacjaThis paper presents results of experimental and numerical analyses of in-plane waves propagatingin a 5 mm-thick steel plate in the frequency range of 120-300 kHz. For such a thickness/frequency ratio,extensional waves reveal dispersive character. To model in-plane wave propagation taking into account thethickness-stretch effect, a novel 2D spectral element, based on the Kane-Mindlin theory, was formulated. Anapplication of in-plane...
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Ilościowy opis zagadnień inzynierii środowiska - teoria i praktyka = Quantitative description of environental engineering probles- theory and practice
PublikacjaOmówiono funkcjonalna strukturę metod obliczeniowych, stosowanych w inzynierii środowiska, w szczególności podczas projektowania obiektów technicznych. Zwrócono uwagę na charakterystykę kryteriów projektowych. Przedstawiono trzy przykłady problemów praktycznych, wskazując na błędy, popełnione podczas ich rozwiązywania.
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Geometrically nonlinear FEM analysis of FGM shells based on neutral physical surface approach in 6-parameter shell theory
PublikacjaThe paper presents the formulation of the elastic constitutive law for functionally graded materials (FGM) on the grounds of nonlinear 6-parameter shell theory with the 6th parameter being the drilling degree of freedom. The material law is derived by through-the-thickness integration of the Cosserat plane stress equations. The constitutive equations are formulated with respect to the neutral physical surface. The influence of...
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Geometrically nonlinear FEM analysis of 6-parameter resultant shell theory based on 2-D Cosserat constitutive model
PublikacjaWe develop the elastic constitutive law for the resultant statically and kinematically exact, nonlinear, 6-parameter shell theory. The Cosserat plane stress equations are integrated through-the- thickness under assumption of the Reissner-Mindlin kinematics. The resulting constitutive equations for stress resultant and couple resultants are expressed in terms of two micropolar constants: the micropolar modulus Gc and the micropolar...
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Application of theory of semi-Markov processes to determining distribution of probabilistic process of marine accidents resulting from colission of ships
PublikacjaIn this paper is presented possible application of the theory of semi-Markov processes to elaborating an eight-state model of the process of occurrence of serviceability state and unserviceability states of sea-going ships making critical manoeuvres during their entering and leaving the ports. In the analysis it was taken into account that sea-going ships are in service for a very long time t (t → ∞). The model was elaborated to...
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Finite elements based on a first-order shear deformation moderate rotation shell theory with applications to the analysis of composite structures
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane–Mindlin theory with application to damage detection
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublikacjaThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Bending analysis of functionally graded nanoplates based on a higher-order shear deformation theory using dynamic relaxation method
PublikacjaIn this paper, bending analysis of rectangular functionally graded (FG) nanoplates under a uniform transverse load has been considered based on the modified couple stress theory. Using Hamilton’s principle, governing equations are derived based on a higher-order shear deformation theory (HSDT). The set of coupled equations are solved using the dynamic relaxation (DR) method combined with finite difference (FD) discretization technique...
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Multiple reference frame theory in the synchronous generator model considering harmonic distortions caused by nonuniform pole shoe saturation
PublikacjaThe paper describes a synchronous generator model developed based on the multiple reference frame theory. The main physical phenomena included in the model are the machine armature non-sinusoidal voltage waveform and the influence of armature current in load conditions on the armature voltage waveform higher harmonic components. The modified multiple reference frame theory model is proposed. In this modified theory model the field...
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Fatigue life prediction of notched components under size effect using strain energy reformulated critical distance theory
PublikacjaNotch and size effects show significant impact on the fatigue performance of engineering components, which deserves special attention. In this work, a strain energy reformulated critical distance theory was developed for fatigue life prediction of notched components under size effect. Experimental data of different notched specimens manufactured from GH4169, TC4, TC11 alloys and low carbon steel En3B were used for model validation...
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Observation on red blood cells fluctuations by diffraction phase microscopy
PublikacjaNowadays there is quite huge need for more and more precise and effective fast diagnostics methods in hematology diseases. One of the most important blood components are erythrocytes – Red Blood Cells (RBCs). Due to their size they are easy to observe using microscopy. It is commonly known that the shape and lifetime of RBCs allows for early disease identification. Authors present special measurement system for RBCs fluctuations...
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A robust sliding mode observer for non-linear uncertain biochemical systems
PublikacjaA problem of state estimation for a certain class of non-linear uncertain systems has been addressed in this paper. In particular, a sliding mode observer has been derived to produce robust and stable estimates of the state variables. The stability and robustness of the proposed sliding mode observer have been investigated under parametric and unstructured uncertainty in the system dynamics. In order to ensure an unambiguous non-linear...
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Numbers, Please: Power- and Voltage-Related Indices in Control of a Turbine-Generator Set
PublikacjaThis paper discusses the proper selection and interpretation of aggregated control performance indices values mirroring the quality of electrical energy generation by a turbine-generator set cooperating with a power system. Typically, a set of basic/classical and individual indices is used in energy engineering to ensure the mirroring feature and is related to voltage, frequency and active or reactive power deviations from their...
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A Model of Thermal Energy Storage According to the Convention of Bond Graphs (BG) and State Equations (SE)
PublikacjaThe main advantage of the use of the Bond Graphs method and State Equations for modeling energy systems with a complex structure (marine power plants, hybrid vehicles, etc.) is the ability to model the system components of different physical nature using identical theoretical basis. The paper presents a method of modeling thermal energy storage, which is in line with basic BG theory. Critical comments have been put forward concerning...
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Rough Set Based Modeling and Visualization of the Acoustic Field Around the Human Head
PublikacjaThe presented research aims at modeling acoustical wave propagation phenomena by applying rough set theory in a novel manner. In a typical listening environment sound intensity is determined by numerous factors: a distance from a sound source, signal levels and frequencies, obstacles’ locations and sizes. Contrarily, a free-field is characterized by direct, unimpeded propagation of the acoustical waves. The proposed approach is...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Financial Markets and Bankruptcy Systems: Is there a Relationship?
PublikacjaPurpose: Filling the cognitive gap in the theory of ex-post transaction costs, i.e., at the stage of enforcing market transactions by examining the relationship between friendliness/severity of the bankruptcy and restructuring law towards debtors, the level of development of financial markets, the effectiveness of the judicial system and the rate of debt recovery. Design/Methodology/Approach: In the research, the following methods...
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CREATING A RANKING OF DIAGNOSTIC PARAMETERS FOR THE DYNAMIC PROCESS OF A MARINE COMBUSTION ENGINE IN THE ASPECT OF MULTI-CRITERIA EVALUATIONS
PublikacjaThe change of some of the engine’s structural parameters affects the change of toxic compound emission in exhaust gases. It mainly applies to the damage sustained by the charge exchange system as well as the fuel system and the engine supercharging system. These changes are definitely higher during dynamic states and the related transient states. As such, it is possible to speak of a diverse sensitivity of the diagnostic parameters...
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THE IDENTIFICATION OF TOXIC COMPOUND EMISSION SENSITIVITY AS A DIAGNOSTIC PARAMETER DURING DYNAMIC PROCESSES OF THE MARINE ENGINE
PublikacjaChanging some parameters of the engine structure alters the emission of harmful components in the exhaust gas. This applies in particular to the damage of charge exchange system as well as fuel system and engine supercharger. These changes are much greater during the dynamic states and their accompanying transitional processes. The different sensitivity of diagnostic parameters to the same force, coming from the engine structure,...
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Identification of the mechanical properties of the skin by electromechanical impedance analysis of resonant piezoelectric actuator
PublikacjaThis paper is devoted to the analysis and verification of developed piezoelectric sensor/actuator for measuring the mechanical properties of soft tissues, especially human skin. The key element of the measurement structure is an electromechanical system that uses both the reverse piezoelectric effect (vibration generation – stimulation of the tissues in the appropriate frequency range) and direct piezoelectric effect (system response...
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Kα1,2x-ray linewidths, asymmetry indices, and[KM]shake probabilities in elements Ca to Ge and comparison with theory for Ca, Ti, and Ge
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Financial impact analysis of going public at the Warsaw Stock Exchange: Using Fuzzy Set Theory to understand behaviours of mature companies
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A coupled constitutive model for fracture in plain concrete based on continuum theory with non-local softening and eXtended Finite Element Method
PublikacjaThe paper presents a constitutive model for concrete which combines a continuous and discontinuous fracture description. In a continuum regime, two different constitutive laws were used. First, a plasticity model with a Rankine failure criterion and an associated fl ow rule was used. Second, a constitutive law based on isotropic damage mechanics was formulated. In order to capture the width of a localized zone and to obtain mesh-independent...
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General solution of quantum mechanical equations of motion with time-dependent Hamiltonians: A Lie algebraic approach
PublikacjaThe unitary operators U(t), describing the quantum time evolution of systems with a time-dependent Hamiltonian, can be constructed in an explicit manner using the method of time-dependent invariants. We clarify the role of Lie-algebraic techniques in this context and elaborate the theory for SU(2) and SU(1,1). In these cases we give explicit formulae for obtaining general solutions from special ones. We show that the constructions...
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An isogeometric finite element formulation for boundary and shell viscoelasticity based on a multiplicative surface deformation split
PublikacjaThis work presents a numerical formulation to model isotropic viscoelastic material behavior for membranes and thin shells. The surface and the shell theory are formulated within a curvilinear coordinate system,which allows the representation of general surfaces and deformations. The kinematics follow from Kirchhoff–Love theory and the discretization makes use of isogeometric shape functions. A multiplicative split of the surface...
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Ryszard Woźniak dr inż.
OsobyJest absolwentem Wydziału Mechanicznego i Organizacji Politechniki Lubelskiej, gdzie w 1984 uzyskał tytuł magistra inżyniera mechanika w zakresie Mechaniki specjalności Samochody i Ciągniki. W 2002 roku w Politechnice Gdańskiej obronił pracę doktorską na temat: "Hałas opon w warunkach występowania znacznych sił stycznych w strefie styku opony z jezdnią" i uzyskał stopień naukowy doktora nauk technicznych w zakresie budowy i eksploatacji...
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Music Genre Recognition in the Rough Set-Based Environment
PublikacjaThe aim of this paper is to investigate music genre recognition in the rough set-based environment. Experiments involve a parameterized music data-base containing 1100 music excerpts. The database is divided into 11 classes cor-responding to music genres. Tests are conducted using the Rough Set Exploration System (RSES), a toolset for analyzing data with the use of methods based on the rough set theory. Classification effectiveness...
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The Energy of Finance in Refining of Medical Surge Capacity
PublikacjaThe availability of resources and their concentration in the place of greatest need, will not allow us to successfully overcome a medical surge without the energy required to activate these resources and activities, and increase their quantities if necessary, that is why the staff and management of healthcare institutions are forced to making ethical crisis decisions about who wins and who loses. This study highlights the versatility...
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Novel adaptive flux observer for wide speed range sensorless control of induction motor
PublikacjaA new adaptive flux observer of induction motor is presented in the paper. The Lyapunov theory is utilized for derivation of the adaptation law of rotor flux angular speed, which acts as unknown parameter in an augmented induction motor model. In the field weakening region, where stray fluxes are comparable with rotor flux magnitude, the air-gap flux stabilization is proposed. An air-gap flux multiscalar model is derived for stator...