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Search results for: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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Comparison of AHP and Numerical Taxonomy Methods Based on Biogas Plant Location Analysis
PublicationThe paper presents a comparison of the multi-criteria Analytic Hierarchy Process (AHP) method and numerical taxonomy in biogas plant location selection. Biogas plants are sources that will significantly contribute to the implementation of the provisions of the energy and climate package for Poland by 2030. Increasing the share of energy produced from renewable sources, e.g. biogas plants, will increase the country’s energy security....
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Distribution Transformer with Multi-Zone Voltage Regulation for Smart Grid System Application
PublicationThe article presents four concepts of the multi-zone voltage regulation (MZVR) system. It is a combination of a distribution transformer with an on-load tap-changer, for step voltage regulation, and a power electronic converter, dimensioned for a fraction of MZVR power, realizing continuous voltage regulation, supplemented by a special switch, the so-called bypass. This allows voltage regulation at high resolution, wide range and...
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Multi-DBD plasma actuator for flow separation control around NACA 0012 and NACA 0015 airfoil models
PublicationIn this paper application of innovative multi-DBD plasma actuator for flow separation control is presented. The influence of the airflowgenerated by this actuator on the flow around NACA 0012 and NACA 0015 airfoil models was investigated. The results obtained from 2D PIVmeasurements showed that the multi-DBD actuator with floating interelectrode can be attractive for leading and trailing edge separation control.
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Framework of an Evolutionary Multi-Objective Optimisation Method for Planning a Safe Trajectory for a Marine Autonomous Surface Ship
PublicationThis paper represents the first stage of research into a multi-objective method of planning safe trajectories for marine autonomous surface ships (MASSs) involved in encounter situations. Our method applies an evolutionary multi-objective optimisation (EMO) approach to pursue three objectives: minimisation of the risk of collision, minimisation of fuel consumption due to collision avoidance manoeuvres, and minimisation of the extra...
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Multi-agent large-scale parallel crowd simulation
PublicationThis paper presents design, implementation and performance results of a new modular, parallel, agent-based and large scale crowd simulation environment. A parallel application, implemented with C and MPI, was implemented and run in this parallel environment for simulation and visualization of an evacuation scenario at Gdansk University of Technology, Poland and further in the area of districts of Gdansk. The application uses a...
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Packing Three-Vertex Paths in 2-Connected Cubic Graphs
PublicationW pracy rozważano problem rozmieszczanie ścieżek P3 w 2-spójnych grafach 3-regularnych. Pokazano, że w 2-spójnym grafie 3-regularnym o n wierzchołkach można zawsze pokryć 9/11 n wierzchołków przez ścieżki P3; podano także odpowiednie oszacowania górne.
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Ocena nośności pali wierconych fi 880 mm wykonanych pod posadowienie podpór wiaduktu na podstawie próbnych obciążeń statycznych pali. Budowa wiaduktu nad torami PKP relacji Gdańsk - Tczew (E-65) w km 310+773.
PublicationWykonano ocenę nośności fundamentów palowych posadowionych na palach wierconych o średnicy 880 mm na podstawie badań statycznych tych pali.
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Manufacturing and Recycling Impact on Environmental Life Cycle Assessment of Innovative Wind Power Plant Part 2/2
PublicationThe process of conversion of wind kinetic energy into electricity in innovative wind power plant emits practically no harmful substances into the environment. However, the production stage of its components requires a lot of energy and materials. The biggest problem during production plan-ning process of an innovative wind power plant is selection of materials and technologies and, consequently, the waste generated at this stage....
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Features of irregularity in examples of Polish multi-family architecture constructed in 2011–2021 and nominated for the Mies van der Rohe award
PublicationThis article is devoted to the analysis of contemporary Polish multi-family architecture in the context of aesthetic irregularity. The research was limited to constructions from 2011–2021 and nominated for the Mies van der Rohe award as the objects with the greatest potential impact on shaping further trends. In their research, the authors focused on searching for the features of irregularities, which, in their opinion, have become...
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5-Bromo-2′-deoxycytidine—a potential DNA photosensitizer
PublicationA double-stranded oligonucleotide, 80 base pairs in length, was multiply labeled with 5-bromo-2′-deoxycytidine (BrdC) using polymerase chain reaction (PCR). The modified oligonucleotide was irradiated with 300 nm photons and its damage was assayed by employing DHPLC, LC-MS and denaturing polyacrylamide gel electrophoresis (PAGE). Two types of damage were demonstrated, namely, single strand breaks (SSBs) and intrastrand cross-links...
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Multi-Objective Water Distribution Systems Control of Pumping Cost, Water Quality, and Storage-Reliability Constraints
PublicationThis work describes a multi-objective model for trading-off pumping cost and water quality for water distribution systems operation. Constraints are imposed on flows and pressures, on periodical tanks operation, and on tanks storage. The methodology links the multi-objective SPEA2 algorithm with EPANET, and is applied on two example applications of increasing complexity, under extended period simulation conditions and variable...
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Expedited constrained multi-objective aerodynamic shape optimization by means of physics-based surrogates
PublicationIn the paper, computationally efficient constrained multi-objective design optimization of transonic airfoil profiles is considered. Our methodology focuses on fixed-lift design aimed at finding the best possible trade-offs between the two objectives: minimization of the drag coefficient and maximization of the pitching moment. The algorithm presented here exploits the surrogate-based optimization principle, variable-fidelity computational...
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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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Repeated Projectile Impact Tests on Multi-Layered FibrousCementitious Composites
PublicationThis research aims to experimentally evaluate the behaviour of multi-layered fibrous cementitious composites withintermediate Glass Fibre Meshes (GFM) under repeated projectile load. The impact load was subjected through a convexedge projectile needle at a low velocity on cylindrical specimens of three-layered fibrous cementitious composites, whichhave two different steel fibre distributions. In series A mixtures, a constant steel...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublicationNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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Probabilistic Analysis of Structure Models using Target Random Sampling (TRS)
PublicationThe work presents testing methods of sensitivity and reliability of mechanical or structural systems. All computations concerned the case of Zigler column, a simple model of a compressed column involving two random variables only. A conclusion was drawn that the standard Monte Carlo method, its reduction variants and the response surface method allow to assess the sensitivity of structural response to the variation of random structural...
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Monitoring the gas turbine start-up phase on the platform using a hierarchical model based on Multi-Layer Perceptron networks
PublicationVery often, the operation of diagnostic systems is related to the evaluation of process functionality, where the diagnostics is carried out using reference models prepared on the basis of the process description in the nominal state. The main goal of the work is to develop a hierarchical gas turbine reference model for the estimation of start-up parameters based on multi-layer perceptron neural networks. A functional decomposition...
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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
PublicationMorpholinium-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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Glucosamine-6-phosphate synthase - the multi-facets enzyme
PublicationAmidotransferaza L-glutamina: D-frukozo-6-fosforan, nazywana zwyczajowo syntazą glukozamino-6-fosforanu, jako jedyny enzym należący do grupy amidotransferaz, nie wykazuje aktywności amoniakozależnej. Enzym ten, katalizujący pierwszy wyjątkowy etap w szlaku metabolicznym prowadzącym do ostatecznego wytworzenia 5´difosfourydyno-N-acetylo-D-glukozaminy (UDG-GlcNAc) stanowi ważny punkt kontroli metabolicznej biosyntezy makromolekuł...
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On deterministic procedures for low-cost multi-objective design optimization of miniaturized impedance matching transformers
PublicationPurpose This paper aims to investigate deterministic strategies for low-cost multi-objective design optimization of compact microwave structures, specifically, impedance matching transformers. The considered methods involve surrogate modeling techniques and variable-fidelity electromagnetic (EM) simulations. In contrary to majority of conventional approaches, they do not rely on population-based metaheuristics, which permit lowering...
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Informal employment in Poland: an empirical spatial analysis
PublicationThe main goal of our article is to bridge the gap in the regional analysis of informal employment in Poland and in particular to indicate the propensity for informal work in the working-age population, to test if informal activities are typical for marginalized people (less educated, unemployed, older) and to identify the regional and spatial heterogeneity in the propensity. We use data from the ‘Human Capital Balance 2010–2014’...
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Synthesis, molecular structure, and metabolic stability of new series of N' -(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1 H -pyrazol-1-yl)amidine as potential anti-cancer agents
PublicationA series of new N'-(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1H-pyrazol-1-yl)amidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The studied compounds display selective activity mainly against HCT-116 and HeLa cells. Thus, five compounds show selective cytotoxic...
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Parallelization of Selected Algorithms on Multi-core CPUs, a Cluster and in a Hybrid CPU+Xeon Phi Environment
PublicationIn the paper we present parallel implementations as well as execution times and speed-ups of three different algorithms run in various environments such as on a workstation with multi-core CPUs and a cluster. The parallel codes, implementing the master-slave model in C+MPI, differ in computation to communication ratios. The considered problems include: a genetic algorithm with various ratios of master processing time to communication...
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Rapid multi-objective design optimisation of compact microwave couplers by means of physics-based surrogates
PublicationThe authors introduce a methodology for fast multi-objective design optimisation of miniaturised microwave couplers. The approach exploits the surrogate-based optimisation paradigm with an underlying low-fidelity model constructed from an equivalent circuit of the structure under consideration, corrected through implicit and frequency space mapping. A fast prediction tool obtained this way is subsequently optimised by a multi-objective...
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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Miniaturized solid phase extraction techniques for different kind of pollutants analysis: State of the art and future perspectives – PART 2
PublicationDetermination of pollutants present in environmental samples at a low concentration level very often requires the analytical protocol that includes analytes isolation and/or enrichment prior to the final quantification. Miniaturized SPE offers an interesting alternative to LLE. Nowadays, many types of sorbents are available and can be used as selective materials for extraction of varied analytes in different kinds of samples. The...
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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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Thermal properties of lanthanide(III) complexes with 2-aminoterephthalic ACID
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Nested Kriging Surrogates for Rapid Multi-Objective Optimization of Compact Microwave Components
PublicationA procedure for rapid EM-based multi-objective optimization of compact microwave components is presented. Our methodology employs a recently developed nested kriging modelling to identify the search space region containing the Pareto-optimal designs, and to construct a fast surrogate model. The latter permits determination of the initial Pareto set, further refined using a separate surrogate-assisted process. As an illustration,...
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Dataset Characteristics and Their Impact on Offline Policy Learning of Contextual Multi-Armed Bandits
PublicationThe Contextual Multi-Armed Bandits (CMAB) framework is pivotal for learning to make decisions. However, due to challenges in deploying online algorithms, there is a shift towards offline policy learning, which relies on pre-existing datasets. This study examines the relationship between the quality of these datasets and the performance of offline policy learning algorithms, specifically, Neural Greedy and NeuraLCB. Our results...
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Approximating the maximum 2- and 3-edge-colorable subgraph problems
PublicationDla ustalonej wartości parametru k>=2, problem maksymalnego podgrafu krawędziowo k-kolorowalnego polega na wskazaniu k rozłącznych skojarzeń w grafie prostym, a kryterium optymalizacji jest maksymalizacja całkowitej liczby użytych krawędzi. W pracy podano algorytmy 5/6- i 4/5-przybliżone odpowiednio dla przypadków k=2 i k=3, poprawiając wyniki znane z literatury.
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Multi-objective optimization of microwave couplers using corrected domain patching
PublicationPractical design of microwave components and circuits is a compromise between various, often conflicting objectives. In case of compact structures, the trade-offs are typically concerned with the circuit size and its electrical performance. Comprehensive information about the best possible trade-offs can be obtained by means of multi-objective optimization. In this paper, we propose a computationally efficient technique for identifying...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublicationA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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Collision‐Aware Routing Using Multi‐Objective Seagull Optimization Algorithm for WSN‐Based IoT
PublicationIn recent trends, wireless sensor networks (WSNs) have become popular because of their cost, simple structure, reliability, and developments in the communication field. The Internet of Things (IoT) refers to the interconnection of everyday objects and sharing of information through the Internet. Congestion in networks leads to transmission delays and packet loss and causes wastage of time and energy on recovery. The routing protocols...
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Tolerance-Aware Multi-Objective Optimization of Antennas by Means of Feature-Based Regression Surrogates
PublicationAssessing the immunity of antenna design to fabrication tolerances is an important consideration, especially when the manufacturing process has not been predetermined. At the same time, the antenna parameter tuning should be oriented toward improving the performance figures pertinent to both electrical (e.g., input matching) and field properties (e.g., axial ratio bandwidth) as much as possible. Identification of available trade-offs...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublicationBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Benchmarking Deep Neural Network Training Using Multi- and Many-Core Processors
PublicationIn the paper we provide thorough benchmarking of deep neural network (DNN) training on modern multi- and many-core Intel processors in order to assess performance differences for various deep learning as well as parallel computing parameters. We present performance of DNN training for Alexnet, Googlenet, Googlenet_v2 as well as Resnet_50 for various engines used by the deep learning framework, for various batch sizes. Furthermore,...
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Reliable Multi-Stage Optimization of Antennas for Multiple Performance Figures in Highly-Dimensional Parameter Spaces
PublicationDesign of modern antenna structures needs to account for multiple performance figures and geometrical constraints. Fulfillment of these calls for the development of complex topologies described by a large number of parameters. EM-driven tuning of such designs is mandatory yet immensely challenging. In this letter, a new framework for multi-stage design optimization of multi-dimensional antennas with respect to several performance...
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A metastable [(MgF3)2]2− dianion composed of two superhalogen anions
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Alternatywne modele żywienia w cukrzycy typu 2
PublicationCukrzyca typu 2 jest chorobą diagnozowaną u coraz większej liczby osób. Brak codziennej aktywności fizycznej, ale także spożywanie w dużych ilościach przetworzonej, wysokokalorycznej i ubogiej w włókno pokarmowe żywności przyczynia się do wzrostu masy ciała co w konsekwencji zwiększa możliwość zachorowania na owe schorzenie. Dlatego w dietoterapii cukrzycy typu 2 rekomenduje się wprowadzenie diety o niskim indeksie glikemicznym...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Planning optimised multi-tasking operations under the capability for parallel machining
PublicationThe advent of advanced multi-tasking machines (MTMs) in the metalworking industry has provided the opportunity for more efficient parallel machining as compared to traditional sequential processing. It entailed the need for developing appropriate reasoning schemes for efficient process planning to take advantage of machining capabilities inherent in these machines. This paper addresses an adequate methodical approach for a non-linear...
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublicationWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Using Principal Component Analysis and Canonical Discriminant Analysis for multibeam seafloor characterisation data
PublicationThe paper presents the seafloor characterisation based on multibeam sonar data. It relies on using the integrated model and description of three types of multibeam data obtained during seafloor sensing: 1) the grey-level sonar images (echograms) of seabed, 2) the 3D model of the seabed surface which consists of bathymetric data, 3) the set of time domain bottom echo envelopes received in the consecutive sonar beams. The classification...
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Fuzzy Multi-Regional Fractional PID controller for Pressurized Water nuclear Reactor
PublicationThe paper presents the methodology for the synthesis of a Fuzzy Multi-Regional Fractional Order PID controller (FMR-FOPID) used to control the average thermal power of a PWR nuclear reactor in the load following mode. The controller utilizes a set of FOPID controllers and the fuzzy logic Takagi-Sugeno reasoning system. The proposed methodology is based on two optimization parts. The first part is devoted to finding the optimal...
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EM-Driven Multi-Objective Design of Impedance Transformers By Pareto Ranking Bisection Algorithm
PublicationIn the paper, the problem of fast multi-objective optimization of compact impedance matching transformers is addressed by utilizing a novel Pareto ranking bisection algorithm. It approximates the Pareto front by dividing line segments connecting the designs found in the previous iterations, and refining the obtained candidate solutions by means of poll-type search involving Pareto ranking. The final Pareto set is obtained using...
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Thermal treatment of montmorillonite modified with Cd[SC(NH2)2]42+ from two polymorphic salts
PublicationMontmorillonite(MMT)/CdS nanocomposites can be obtained using simple ionic exchange between Na(I)-MMT and Cd[SC(NH2)2]42+∙2NO3. The resulting products may be annealed to give (MMT)/CdS nanocomposites as it was proved by XRD analysis.