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Search results for: monte carlo simulations
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublicationThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublicationThis paper presents a description of an effective method for determining loads due to waves, current and wind acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was...
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ENHANCED EVAPORATION OF THE DROPLETS OF CONDENSATE IN THE ASYMMETRICAL SHOCK WAVE ZONE
PublicationIn the low-pressure part of steam turbine, the state path usually crosses the saturation line in penultimate stages [4,5]. The formation and evolution of these droplets lower the performance of the wet stages of the turbines, and their effects on the efficiency are collectively known as wetness losses [4]. Nowadays, due to work of steam turbines at partial load, process of homogeneous and heterogeneous condensation still is current....
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublicationGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublicationThis paper presents a description of an effective method for determining loads due to waves and current acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was originally...
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Lagrangian model of an isolated dc-dc converter with a 3-phase medium frequency transformer accounting magnetic cross saturation
PublicationThis article presents a nonlinear equivalent circuit model of an isolated dc-dc converter with a 3-phase medium frequency transformer. The model takes into account the magnetic cross saturation of the 3-phase core-type magnetic circuit. The model is suitable in detailed electromagnetic transient simulations of power systems involving isolated dc-dc converters. The model is developed using the Lagrange energy method. It involves...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublicationAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Towards Carbon Neutral Settlements. The Importance of Early-Stage Urban and Energetic Optimizations
PublicationThe aim of the research was to verify the essence of interdisciplinary energy optimizations in earlystage urban design process. A further aim was to the find most optimal design variant and scenario in terms of urban energy efficiency for the future development in Nowy Port, located in Gdansk, Poland - a place requiring complex revitalization. The research combined qualitative and quantitative approaches; an urban design layer...
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DYNAMIC ANALYSIS OF THE IMPACT OF VIBRATION ON HISTORICAL BUILDINGS - AN OWN PROJECT OF EXTERNAL STAIRCASE
PublicationThis 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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The Application Of A Noise Mapping Tool Deployed In Grid Infrastructure For Creating Noise Maps Of Urban Areas
PublicationThe concept and implementation of the system for creating dynamic noise maps in PL-Grid infrastructure are presented. The methodology of dynamic acoustical maps creating is introduced. The concept of noise mapping, based on noise source and propagation models, was developed and employed in the system. The details of incorporation of the system to the PL-Grid infrastructure are presented. The results of simulations performed by...
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Numerical Model of Surface and Quasi-Spherical Sea Noise and Its Application to Analysis of DIFAR Systems
PublicationVarious types of passive sonar systems are used to detect submarines. These activities are complex and demanding. Therefore, computer simulations are most often used at the design stage of these systems. For this reason, it is also necessary to simulate the acoustic ambient noise of the sea. The article proposes a new numerical model of surface and quasi-spherical sea noise and presents its statistical parameters. The results of...
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Geometrically nonlinear FEM analysis of 6-parameter resultant shell theory based on 2-D Cosserat constitutive model
PublicationWe 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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Numerical FDM modelling of wave propagation in concrete structure
PublicationThe article presents application of finite difference method to damage detection and its size evaluation in concrete structure by elastic wave propagation method. The simulations of wave propagation in concrete structure were performed for six different damage scenarios. Damages were modelled as areas with changed material properties. Investigation focused on the influence of damage size on the energy of wave reflection. Presented...
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublicationMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...
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Fast EM-driven optimization using variable-fidelity EM models and adjoint sensitivities
PublicationA robust and computationally efficient technique for microwave design optimization is presented. Our approach exploits variable-fidelity electromagnetic (EM) simulation models and adjoint sensitivities. The low-fidelity EM model correction is realized by means of space mapping (SM). In the optimization process, the SM parameters are optimized together with the design itself, which allows us to keep the number...
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Experimental and numerical investigations for GPR evaluation of reinforced concrete footbridge
PublicationThe GPR method has increasingly found application in non-destructive testing of reinforced concrete structures. This paper presents the new approach of modelling of the electromagnetic wave propagation for reinforced concrete structures with a complex system of the reinforcement. Simulations of the GPR field were performed on a three-dimensional model of a footbridge using the FDTD method. Numerical maps were compared with results...
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FEM approach to estimate the behaviour of biocomposite metal-surface coating system
PublicationA three dimensional (3D) model of biocomposite metal-surface coating system, which is influenced byknown external forces, is proposed. This model consists of the metallic substrate (Ti6Al4V) and thehydroxyapatite (HA) coating. Using FEM (finite element method), strain-stress maps of model weregenerated for investigating relations between the extreme stress of HA coating and the magnitude ofexternal force and the thickness of the...
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Small rov to detection and identification of dangerous underwater objects
PublicationA small unmanned underwater vehicle (UUV) to inspection of an undersea space is presented in the paper. Its behavior is controlled by a trained pilot. Correct detection and identification of targets depends on vehicle'sprecise displacement along a predefined route. Nowadays, the UUVs are equipped with an automatic control system to execute some basic maneuvers without constant human interventions. Hence, in the paper, an autopilot...
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Doppler effect in the CW FM sonar
PublicationWhen sonars are used for military purposes they have to ensure unobtrusive operation, a feature that can be potentially secured by 'silent sonar' or continuous wave frequency modulation sonars (CW FM sonars). The article presents how these sonars operate and identifies the relations between their parameters. The Doppler effect and its impact on the CW FM sonar are studied to identify how it affects the sonar's parameters. The results...
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Robustified estimators of radar elevation angle using a specular multipath model
PublicationWe consider the problem of estimating the elevation angle in the presence of multipath. The proposed method belongs to the class of maximum likelihood-like estimators and employs a modified specular reflection model that accounts for the uncertainty of the steering vector by assuming that they are subject to unknown deterministic perturbations with bounded norms. The analysis, performed using convex optimization methods, allows...
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Influence of the Square Wave Voltage on Dynamical Properties of a Flat Voltammetric Electrode in the Time Domain by the Electrochemical Reversible Reaction
PublicationIn this article there is a presentation of the analysis of the polarizing voltage shape influencing dynamic properties of voltammetric electrodes when on their surface reversible reaction takes place in the time domain. The electrode polarization with linearly increasing voltage and with a square component, was analyzed. The analysis that were conducted showed that the voltammetric electrode behaves like a first order transducer....
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Influence of Flat Lapping Kinematics on Machinability of Ceramics
PublicationNew tools for flat grinding of ceramics are presented in the paper. Electroplated CBN tools (B64 and B107) were used in a modified single-disc lapping machine configuration. The results from experiments, such as the material removal rate and surface roughness parameters are presented and analyzed. Numerical simulations, based on the model for the shape error and tool wear estimation in machining with flat lapping kinematics, are...
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How much a geometrical model of a honeycomb seal can be simpli ed in the CFD calculation
PublicationThis paper presents the inuence of geometry simplication on the results obtained in the computational fluid dynamics simulation. The subject of simulation was part of the honeycomb seal located at the inlet to high pressure part of a steam turbine. There were three different geometrical models assumed in the calculations. First one was two-dimensional case and two others were three dimensional, one with the radius of curvature...
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LINEAR CHARACTERISTICS OF THE SLOSHING PHENOMENON FOR THE PURPOSE OF ON-BOARD SHIP'S STABILITY ASSESSMENT
PublicationThe paper presents results of experimental research and numerical simulations of the sloshing phenomenon. The research was focused on computation of the heeling moment affecting stability of a vessel. The proposed linearisation enables application of the results to the assessment of the ship's stability. The dependence of the heeling moment upon localisation of a tank in the ship's hull is analysed. The heeling moment obtained...
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Parametric method applicable in calculating breakout force and time for lifting axisymmetric objects from seabed.
PublicationThe issue of calculating parameters for lifting objects of axisymmetric shapes from the seabed is studied. The article presents the results of numerical simulation examination of the equation formulated by Foda for the force needed to extricate the object from the seabed depending on soil and water parameters, extrication speed, and object diameter. The simulations were performed within the range of parameters characteristic for...
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Koncepcja, realizacja i analiza nowego typu silnika piezoelektrycznego o strukturze wielokomórkowej
PublicationDotychczasowe wyniki badań w obszarze aktuatorów piezoelektrycznych, wskazują ich potencjalnie duże możliwości w przyszłych zastosowaniach specjalnych. W artykule przedstawiono proces projektowania nowego typu silnika piezoelektrycznego. Opisane zostały wybrane topologie maszyn piezoelektrycznych. Przedstawiono wady i zalety silnika ultrasonicznego z falą biegnącą oraz silnika o ruchu obrotowym. W ramach realizacji projektu...
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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
PublicationPancreatic 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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ANALYSIS OF THE IMPACT OF THE PLANNED SEWAGE DISCHARGE FROM THE ‘NORTH’ POWER PLANT ON THE VISTULA WATER QUALITY
PublicationThe paper presents results of analysis of the industrial sewage discharge impact from the ‘North’ Power Plant on the Vistula water quality around 45+330 of the river kilometer. For the analysis, the two-dimensional models of flow, impurities and temperature transport were used. Hydrological conditions of the analyzed section of the river, characteristic flows and bathymetry of the riverbed in the first instance were defined....
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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HILS for the Design of Three-Wheeled Mobile Platform Motion Surveillance System with a Use of Energy Performance Index
PublicationCurrent tendency in mechatronic design requires the use of comprehensive development of an environment, which gives the possibility to prototype, design, simulate and integrate with dedicated hardware. The paper discusses the Hardware-In-the-Loop Simulations (HILS) mechatronic technique, used during the design of the surveillance system based on energy performance index. The presented test configuration (physical controller – emulated...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Processing of point cloud data retrieved from terrestrial laser scanning for structural modeling by Finite Element Method
PublicationFinite Element Method is one most popular contemporary method of strength analysis. The method is an advanced method for solving differential equations, based on discretization, which means that area is divided into finite elements. Each finite element has a solution of the equation approximated by specific functions and performing the actual calculations only for nodes of this division. Finite Element Method is widely used in...
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Accelerated design optimization of miniaturized microwave passives by design reusing and Kriging interpolation surrogates
PublicationElectromagnetic (EM) analysis has become ubiquitous in the design of microwave components and systems. One of the reasons is the increasing topological complexity of the circuits. Their reliable evaluation—at least at the design closure stage—can no longer be carried out using analytical or equivalent network representations. This is especially pertinent to miniaturized structures, where considerable EM cross-coupling effects occurring...
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Expedited antenna optimization with numerical derivatives and gradient change tracking
PublicationDesign automation has been playing an increasing role in the development of novel antenna structures for various applications. One of its aspects is electromagnetic (EM)-driven design closure, typically applied upon establishing the antenna topology, and aiming at adjustment of geometry parameters to boost the performance figures as much as possible. Parametric optimization is often realized using local methods given usually reasonable...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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On the influence of shell element properties on the response of car model in crash test
PublicationIt goes without saying that numerical simulations play important role in the modern engineering practice. Contemporary CAD environments combined with FEM solvers, along with computer power of modern processors, give the engineer fast and efficient tool. Ultimately, however it is the user alone who is responsible for the correctness of the results. As long as the FEM calculations remain in the sphere of academic exercise, the inevitable...
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Strength parameters of masonry walls in modelling historic constructions
PublicationThe paper presents the determination of the basic material properties of a historic brickwork. Experimental studies were used to identify the basic material properties of bricks. The mechanical properties of the masonry, as an orthotropic homogenized material, were calculated. Then, numerical simulations using the Finite Element Method (FEM) were performed to verify the experimental outcomes. Macromodels with element sizes of 40,...
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Data-driven models for fault detection using kernel pca:a water distribution system case study
PublicationKernel Principal Component Analysis (KPCA), an example of machine learning, can be considered a non-linear extension of the PCA method. While various applications of KPCA are known, this paper explores the possibility to use it for building a data-driven model of a non-linear system-the water distribution system of the Chojnice town (Poland). This model is utilised for fault detection with the emphasis on water leakage detection....
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A High-Efficient Low-Voltage Rectifier for CMOS Technology
PublicationA new configuration of rectifier suiting CMOS technology is presented. The rectifier consists of only two nchannel MOS transistors, two capacitors and two resistors; for this reason it is very favourable in manufacturing in CMOS technology. With these features the rectifier is easy to design and cheap in production. Despite its simplicity, the rectifier has relatively good characteristics, the voltage and power efficiency, and...
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Transmission Protocol Simulation Framework For The Resource-Constrained Wireless Sensor Network
PublicationIn this paper a prototype framework for simulation of wireless sensor network and its protocols are presented. The framework simulates operation of a sensor network with data transmission, which enables simultaneous development of the sensor network software, its hardware and the protocols for wireless data transmission. An advantage of using the framework is converging simulation with the real software. Instead of creating...
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Estimation of a single balun parameters on the base of back-to-back measurements
PublicationA method of estimation of a single balun S parameters based on the measured parameters of back-to-back configuration is presented in the paper. Proposed approach is to measure two back-to-back circuits: i) direct connection of baluns and ii) connection with additional transmission line segment between the baluns. Coupling effects in both circuits are calculated from full-wave simulations. Next they are applied to estimate the parameters...
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Effect of mesh deformation on the accuracy of 3D FEM electromagnetic analysis
PublicationIn this paper, the accuracy of 3D FEM electromagnetic simulations in parametric analysis using mesh deformation techniques is discussed. Mesh deformation techniques allow one to preserve the mesh topology while the geometry is changed. It is shown that the application of mesh deformation can provide accurate simulation results even for very large deformations. On the other hand, it is also shown that the technique has to be used...
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Application of IR UWB Spectrum Shaping to IEEE 802.15.4a Standard
PublicationCoexistence of existing narrowband systems and new ultra wideband devices in the same frequency range requires using some interference mitigation techniques, for example based on spectrum shaping. This paper presents efficiency of impulse radio spectrum shaping methods, applied to IEEE 802.15.4a UWB alternate physical layer signals. Basic parameters of 802.15.4a signal structure and outline of proposed spectrum shaping methods...
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GPU Acceleration of Multilevel Solvers for Analysis of Microwave Components With Finite Element Method
PublicationThe letter discusses a fast implementation of the conjugate gradient iterative method with ${rm E}$-field multilevel preconditioner applied to solving real symmetric and sparse systems obtained with vector finite element method. In order to accelerate computations, a graphics processing unit (GPU) was used and significant speed-up (2.61 fold) was achieved comparing to a central processing unit (CPU) based approach. These results...
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On Adaptive Spectrum Estimation of Multivariate Autoregressive Locally Stationary Processes
PublicationAutoregressive modeling is a widespread parametricspectrum estimation method. It is well known that, in the caseof stationary processes with unknown order, its accuracy canbe improved by averaging models of different complexity usingsuitably chosen weights. The paper proposes an extension of thistechnique to the case of multivariate locally stationary processes.The proposed solution is based on local autoregressive...
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Power Hardware-in-the-Loop Approach In Power System Development
PublicationThe main objective of the research is the verification of the Power Hardware-In-The-Loop (PHIL) approach in power system analysis and design. The premise of the article is that using PHIL approach the performance of the power system in steady and transient state conditions can be analysed in real power system conditions. Models of induction machine were developed and real time simulations were performed. Simulation variables were...
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Numerical studies on the influence of selected construction features and road conditions on the performance of road cable barriers
PublicationCable barriers are commonly used on Polish roads, including motorways and local roads. Their main elements are pre-stressed wire ropes, which are usually anchored at two ends in concrete blocks buried in the soil. In this work numerical studies concerning the influence of selected construction features and parameters of the vehicle motion on the performance of cable barriers were performed. Numerical simulations are a useful tool...
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Dynamic Tests and Technical Monitoring of a Novel Sandwich Footbridge
PublicationA novel sandwich composite footbridge is described in this paper, for the first time after it has been put into operation over the Radunia River in the Pruszcz Gdański municipality. This paper presents results of dynamic tests and describes technical monitoring of the footbridge. The dynamic tests were conducted to estimate pedestrian comfort and were compared with the ones from numerical simulations made in the environment of...