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Wyniki wyszukiwania dla: MOLECULAR DOCKING SIMULATIONS
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An attempt to develop a model selection algorithm of computer simulation during the design process of mechanical response of any mechanical body
Publikacjan the literature, there are algorithms associated with the design of simulations of technological processes, in which the material model has always been defined previously. However, in none of the studies of computer simulation modelling of technological processes known to the authors of this article, is there a detailed description of how the algorithm, or the selection of plastic model used, is subject to this process. This article...
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Experimental-Numerical Analysis of the Effect of Bar Diameter on Bond in Pull-Out Test
PublikacjaBar diameter is one of the basic factors affecting bond behavior, which is still of interest due to opposing opinions regarding its effect on bond behavior in the pull-out test. This paper presents an experimental and numerical bond analysis of ribbed reinforcing bar in concrete. The aim was to experimentally evaluate the effect of bar diameter on the bond behavior in the pull-out test and to perform numerical simulations of the...
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Fuzyjne polimerazy DNA – otrzymywanie, charakterystyka i zastosowanie
PublikacjaObecnie reakcje PCR (ang. Polymerase Chain Reaction) wykazują bardzo szerokie zastosowanie w diagnostyce medycznej, biologii molekularnej czy inżynierii genetycznej. Efektywność tych reakcji rozumiana jako wydajność i wierność przeprowadzonej amplifikacji jest nieodłącznie związana ze stosowaną polimerazą DNA i warunkami prowadzenia reakcji PCR. Aby sprostać wymaganiom stawianym przez nowoczesne metody diagnostyczne oraz współczesną...
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Optical photoluminescent, and electroluminescent properties of organic solids
PublikacjaThis chapter discusses optical, photoluminescence and electroluminescence properties of organic materials. First, the spectral features of individual molecules and molecular solid states are analysed. Next, the excitonic processes in organic materials are discussed. The chapter reviews experimental methods leading to the determination of basic excitonic parameters. Finally, the electroluminescence phenomena in organic materials...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Online urban acoustic noise monitoring system
PublikacjaConcepts and implementation of the Online Urban Noise Monitoring System are presented. Principles of proposed solution used for dynamic acoustical maps creating are discussed. The architecture of the system and the data acquisition scheme are described. The concept of noise mapping, based on noise source model and propagation simulations, was developed and employed in the system. Dynamic estimation of noise source parameters utilized...
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Fast implementation of FDTD-compatible green's function on multicore processor
PublikacjaIn this letter, numerically efficient implementation of the finite-difference time domain (FDTD)-compatible Green's function on a multicore processor is presented. Recently, closed-form expression of this discrete Green's function (DGF) was derived, which simplifies its application in the FDTD simulations of radiation and scattering problems. Unfortunately, the new DGF expression involves binomial coefficients, whose computations...
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Wind resource assessment and energy yield prediction for the small wind turbine on the Szubieniczne Hill
PublikacjaThe goal of this study is to preliminary assess the wind resources on the Szubieniczne Hill in order to predict the annual energy production for planned small wind turbine. The analyzed site is located close to the Gdańsk University of Technology campus, in complex urban environment additionally surrendered by forested hills. The assessment is based on Computational Fluid Dynamics simulations which allow to evaluate the wind energy potential...
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Examining Impact of Speed Recommendation Algorithm Operating in Autonomous Road Signs on Minimum Distance between Vehicles
PublikacjaAn approach to a new kind of recommendation system design that suggests safe speed on the road is presented. Real data obtained on roads were used for the simulations. As part of a project related to autonomous road sign development, a number of measurements were carried out on both local roads and expressways. A speed recommendation model was created based on gathered traffic data employing the traffic simulator. Depending on...
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Estimation of Conservative Contaminant Travel Time through Vadose Zone Based on Transient and Steady Flow Approaches
PublikacjaEstimation of contaminant travel time through the vadose zone is needed for assessing groundwater vulnerability to pollution, planning monitoring and remediation activities or predicting the effect of land use change or climate change on groundwater quality. The travel time can be obtained from numerical simulations of transient flow and transport in the unsaturated soil profile, which typically require a large amount of data and...
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A high-accuracy complex-phase method of simulating X-ray propagation through a multi-lens system
PublikacjaThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied. The error of simulation is analytically estimated and investigated. It was found that a very detailed difference grid is required for reliable and accurate calculations of the propagation of X-ray waves through a multi-lens...
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Adjusting the Stiffness of Supports during Milling of a Large-Size Workpiece Using the Salp Swarm Algorithm
PublikacjaThis paper concerns the problem of vibration reduction during milling. For this purpose, it is proposed that the standard supports of the workpiece be replaced with adjustable stiffness supports. This affects the modal parameters of the whole system, i.e., object and its supports, which is essential from the point of view of the relative tool–workpiece vibrations. To reduce the vibration level during milling, it is necessary to...
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Accuracy Investigations of Turbine Blading Neural Models Applied to Thermal and Flow Diagnostics
PublikacjaPossibility of replacing computional fluid dynamics simulations by a neural model for fluid flow and thermal diagnostics of steam turbines is investigated. Results of calculations of velocity magnitude of steam for 3D model of the stator of steam turbine is presented.
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Synthesis, structure and properties of novel poly(hydroxyurethane)s obtained by non-isocyanate route
PublikacjaNon-isocyanate polyurethanes (NIPUs) can be synthesized by polyaddition of five-membered bis(cyclic carbonate)s and primary diamines. NIPUs are an alternative for the commonly used (in the form of foams, elastomers, coatings or fibers) in the industry polyurethanes obtained using toxic and moisture sensitive diisocyanates, polyols and low-molecular weight chain extenders. The main aim of this work was to synthesize non-isocyanate...
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In-Reactor Polypropylene Functionalization─The Influence of Catalyst Structures and Reaction Conditions on the Catalytic Performance
PublikacjaTo unravel the relationship between silylene-bridged metallocene catalyst structures and polymerization conditions and their effect on the performance in in-reactor functionalization of polypropylene, the behaviors of rac-Me2Si(2-Me-4-Ph-Ind)2ZrCl2/MMAO, rac-Me2Si(Ind)2ZrCl2, rac-Me2Si(2-Me-4-Ph-Ind)2HfCl2, and rac-Me2Si(Ind)2HfCl2 in propylene/aluminum alkyl-passivated 10-undecen-1-ol copolymerization were compared. Kinetic analysis...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublikacjaOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Structure versus hydrolytic and thermal stability of bio-based thermoplastic polyurethane elastomers composed of hard and soft building blocks with high content of green carbon
PublikacjaNowadays, sustainability plays a key role in the design and synthesis of new materials. One of the methods for the preparation of green materials is incorporation into their structure the monomers with a high content of green carbon. Therefore, the aim of this work was to investigate the influence of the type and molecular mass of two bio-based polyester polyols and bio-glycol on the properties of aliphatic partially bio-based...
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Preliminary estimation of groundwater recharge on Brda river outwash plain
PublikacjaEstimation of groundwater recharge is one of the most challenging subjects in hydrogeology. It is a critical factor influencing the pollution migration, assessment of aquifer vulnerability to contamination, small-scale groundwater budget calculation, modeling of nutrient cycling and detailed flow path calculations. In Poland an infiltration rate method is widely used, which depends on a system of rate coefficients referring to...
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Experimental and numerical evaluation of mechanical behaviour of composite structural insulated wall panels under edgewise compression
PublikacjaA composite structural insulated sandwich panel (CSIP) is a quite novel approach to the idea of sandwich structures. A series of natural-scale experimental test is required each time a change in panel’s geometry is planned and a reliable computational tool is required to precede actual laboratory testing with virtual simulations. An attempt of creating such a tool has been made with use of a commercial FEM code ABAQUS, in order...
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Limits of enhanced of macro- and meso-scale continuum models for studying size effect in concrete under tension
PublikacjaThe paper investigates a mechanical quasi-static size effect in concrete during splitting tension at the macro- and meso-level. In experiments, five different diameters of cylindrical concrete specimens were tested. Twodimensional plane strain finite element (FE) simulations were carried out to reproduce the experimental size effect. The size effect in experiments by Carmona et al. was also simulated. Two enhanced continuum concrete...
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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublikacjaF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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Modelling of dielectric properties of BiNbO4-based microwave ceramics
PublikacjaIn the present paper results of the studies devoted to computer simulations of dielectric response of electroceramics in a frequency domain as well as analysis of the experimental data are given. As an object of investigations BiNbO4-based microwave ceramics was taken. Simulations of the hypothetical impedance response of the ceramic system were performed under assumption of the brick-layer model. A strategy for analysis and modelling...
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Mechanism of Solute and Thermal Characteristics in a Casson Hybrid Nanofluid Based with Ethylene Glycol Influenced by Soret and Dufour Effects
PublikacjaThis article models a system of partial differential equations (PDEs) for the thermal and solute characteristics under gradients (concentration and temperature) in the magnetohydrodynamic flow of Casson liquid in a Darcy porous medium. The modelled problems are highly non-linear with convective boundary conditions. These problems are solved numerically with a finite element approach under a tolerance of 10−8. A numerical algorithm...
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Expedited design of microstrip antenna subarrays using surrogate-based optimization
PublikacjaComputationally efficient simulation-driven design of microstrip antenna subarrays is presented. The proposed design approach aims at simultaneous adjustment of all relevant geometry parameters of the subarray, which allows us to take into account the effect of the feeding network on the subarray radiation pattern (in particular, the side lobe level, SLL). In order to handle a large number of variables involved in the design process,...
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Global sensitivity analysis of membrane model of abdominal wall with surgical mesh
PublikacjaThe paper addresses the issue of ventral hernia repair. Finite Element simulations can be helpful in the optimization of hernia parameters. A membrane abdominal wall model is proposed in two variants: a healthy one and including hernia defect repaired by implant. The models include many uncertainties, e.g. due to variability of abdominal wall, intraabdominal pressure value etc. Measuring mechanical properties with high accuracy...
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Verification of ESPAR Antennas Performance in the Simple and Calibration Free Localization System
PublikacjaThis paper presents the results of simulations and measurements of an indoor localization system that uses Electronically Steerable Parasitic Array Radiator (ESPAR) antennas with switched directional beam. Proposed antennas are dedicated for 2.4GHz ISM low-cost applications where determination of the incoming signal is required. The antennas performance is analyzed and verified with relation to positioning methods based on the...
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Ship’s de-perming process using coils lying on seabed
PublikacjaA ship built from ferromagnetic steel disturbs the uniformity of the Earth’s magnetic field. Changes of ship’s signature are due to the magneto-mechanical interaction of the hull with the Earth’s magnetic field. The ship’s magnetic field can be detected by a magnetic naval mine. For this reason, the vessel has to be demagnetized. There are several methods of ship’s de-perming. The results of experimental and computer simulations...
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DAYLIGHT WITHIN A ROOM IN THE EYES OF ARCHITECTURE STUDENTS
PublikacjaA questionnaire was conducted to investigate how 140 architecture students apprise daylight conditions within the classrooms. The participants were requested to evaluate the luminous environment and their luminous comfort. They were also asked about light preferences and knowledge on daylight metrics and regulations. The students’ subjective appraisals results were compared with the experts’ assessment and the on-site illuminance...
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The influence of polypropylene-block/graft-polycaprolactone copolymers on melt rheology, morphology, and dielectric properties of polypropylene/polycarbonate blends
PublikacjaThe paper discusses the relationship between rheology and morphology of immiscible polypropylene (matrix))/polycarbonate (dispersed phase) blends compatibilized with novel polypropylene-polycaprolactone block and graft copolymers. Transmission electron microscopy (TEM) experiments revealed uniform droplet morphologies and a reduction of the average size of the dispersed phase upon addition of the compatibilizer. The results suggested...
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Motility activity, slime production, biofilm formation and genetic typing by ERIC-PCR for Pseudomonas aeruginosa strains isolated from bovine and other sources (human and environment)
PublikacjaThe molecular-typing strategy, ERIC-PCR was used in an attempt to determine the genomic relationship of 28 P. aeruginosa strains isolated from faeces of healthy bovine, bovine mastitis and from faeces of hospital patients as well as from environment. ERIC-PCR fingerprinting revealed large molecular differentiation within this group of isolates. Twenty two out of 28 strains tested generated unique patterns of DNA bands and only...
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublikacjaPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Contribution to the mechanism of liquid membrane oscillators involving cationic surfactant.
PublikacjaIt is shown that liquid membrane oscillators with cationic surfactants havemore complex oscillation patterns than observed previously. The actual details of the oscillations depend strongly on the nature of the membrane material, dislosing even the presence of parallel molecular events. It appearsthat sampling topology also has a great influence on the observed oscillato-ry behaviour. Variation of oscillation patterns with...
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Development of Safirinium dyes for new applications: fluorescent staining of bacteria, human kidney cells, and the horny layer of the epidermis
PublikacjaLow-molecular synthetic fluorophores are convenient tools in bioimaging applications. Several derivatives of Safirinium dyes as well as their reactive N-hydroxysuccinimide (NHS) esters bearing diverse substituents were synthesized and evaluated experimentally in terms of their lipophilicity by means of reverse-phase and immobilized artificial membrane high-performance liquid chromatography. Subsequently, the selected compounds...
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Synthesis and Cholinesterase Inhibitory Activity of N-Phosphorylated /N-Tiophosphorylated Tacrine
PublikacjaNovel phosphorus and thiophosphorus tacrine derivatives were designed, synthesized and their biological activity and molecular modeling was investigated as a new potential anti-Alzheimer's disease (AD) agents. All new synthesized compound exhibited lower toxicity against neuroblastoma cell line (SH-SY5Y) in comparison with tacrine. Two analogues in the series, 7 and 9, demonstrated lack of cytotoxicity against hepatocellular cells...
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Dissociation of 2-oxopropanoic acid by low energy electrons
PublikacjaElectron attachment to molecular target can lead to a variety of negative fragment ions. We experimentally probe the main dissociative electron attachment (DEA) channels in 2-oxopropanoic acid (CH3 - CO - COOH) - an important trace component in the Earth's atmosphere. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV.
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ZAAWANSOWANE SYMULACJE NUMERYCZNE MES DYNAMIKI MOSTÓW Z WYKORZYSTANIEM PROCEDURY EXPLICITE
PublikacjaDostęp do mocy obliczeniowej superkomputerów oraz możliwość wykorzystania nowoczesnych systemów, np. takich jak Ls-Dyna, pozwala na uzyskanie niezwykle szczegółowych rozwiązań bardzo skomplikowanych problemów inżynierskich. Zagadnienia te dotyczą zakresu statyki/stateczności jak i dynamiki dla rozbudowanych układów konstrukcyjnych zarówno w zakresie nieliniowości materiałowej jak i geometrycznej. Uzyskanie wiarygodnych wyników...
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ABSORPCJA, METABOLIZM I ROLA BIOLOGICZNA KWASÓW NUKLEINOWYCH OBECNYCH W ŻYWNOŚCI
PublikacjaKwasy nukleinowe należą do niedocenianych składników żywności, szczególnie surowej lub nisko przetworzonej. W niniejszej publikacji skupiono się na omówieniu przemian, jakim podlegają kwasy nukleinowe w przewodzie pokarmowym człowieka, procesie absorpcji nukleotydów oraz nukleozydów z przewodu pokarmowego, a także przedstawiono podstawowe etapy ich metabolizmu w komórkach organizmu. Produkty trawienia kwasów nukleinowych stanowią...
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Capon-like DoA estimator for rotating arrays
PublikacjaWe propose a nonparametric superresolution DoA estimator that is suitable for use with rotating arrays. The proposed method can be regarded as an extension of the Capon approach. We investigate its properties using computer simulations and present results obtained by processing of real world data.
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Expedited Variable-Resolution Surrogate Modeling of Miniaturized Microwave Passives in Confined Domains
PublikacjaDesign of miniaturized microwave components is largely based on computational models, primarily, full-wave electromagnetic (EM) simulations. EM analysis is capable of giving an accurate account for cross-coupling effects, substrate and radiation losses, or interactions with environmental components (e.g., connectors). Unfortunately, direct execution of EM-based design tasks such as parametric optimization or uncertainty quantification,...
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Adaptacja akustyczna pomieszczenia wykładowego - studium przypadku
PublikacjaW niniejszej pracy przedstawiono analizę rozkładu pola akustycznego sali wykładowej znajdującej się w budynku Wydziału Elektroniki i Telekomunikacji Politechniki Gdańskiej. Badania przeprowadzono metodą pomiarową oraz symulacyjną z wykorzystaniem programu Odeon. Wybór parametrów oceny akustyki wnętrz sugerowany jest wymaganiami stawianymi pomieszczeniom lekcyjnym z zaznaczeniem multimedialnego charakteru wykładów prowadzonych...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublikacjaBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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Unlocking the Secrets of River Pollution: Analyzing Organic Pollutants in Sediments—Experimental Study
PublikacjaUntreated wastewater released into rivers can result in water pollution, the spread of waterborne diseases, harm to ecosystems, contamination of soil and groundwater, as well as air pollution and respiratory problems for nearby humans and animals due to the release of greenhouse gases. The current study aims to investigate the recent input of anthropogenic loads into the rivers using linear alkylbenzene (LAB), which is one of the...
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A Circuital Model of Electric Arc in a Circuit Breaker
PublikacjaThe paper presents a circuital model of arc in a circuit breaker. The model is intended to be used in simulations of the electric circuits transients. It was implemented in the ATP simulation program. The article presents also a few simulation examples of simple DC and AC circuit containing described arc model.
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Ground anchors diagnostic process based on elastic wave propagation method
PublikacjaThe paper is focused on analysis of elastic wave propagation in the context of diagnostics of ground anchors. Numerical simulations were performed to assess the possibility of evaluation of the anchorage quality. It was assumed that the quality and the load capacity of the anchor system directly depend on the length, on which mortar and steel cooperate.
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Estimation of groundwater recharge in a shallow sandy aquifer using unsaturated zone modeling and water table fluctuation method
PublikacjaQuantification of groundwater recharge is one of the most important issues in hydrogeology, especially in view of the ongoing changes in climate and land use. In this study, we use numerical models of 1D vertical flow in the vadose zone and the water table fluctuation (WTF) analysis to investigate local-scale recharge of a shallow sandy aquifer in the Brda outwash plain in northern Poland. We show that these two methods can be...
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On various modelling approaches to real-time visualisation of blood flow
PublikacjaThis paper reviews various modelling approaches to real-time visualisation of blood flow. These include classic, macroscale approach based on the momentum conservation equation together with a proper constitutive equation. Moreover, modern micro- and mesoscale approaches, such as molecular dynamics and dissipative particle dynamics, are discussed. Advantages and disadvantages of the discussed methods are highlighted with particular...
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An Efficient Simulation Method of Massive MIMO Antenna Arrays used in 5G Mobile Phones
PublikacjaThis paper deals with a model-order reduction method, applied to speed-up the simulations of MIMO antenna arrays, performed by means of finite element method. The obtained results of the numerical tests show that the described technique is reliable and considerably increases the efficiency of the standard finite element method.
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Comparative Evaluation of Multicoil Inductive Power Transfer Approaches Based on Z-source Network
PublikacjaThis paper describes comparative evaluation between wireless power transfer topologies with utilization of Z-source network. Paper describes components calculation method. List of open-loop, close-loop simulations were conducted to compare both topologies. Spectrum of signals is also researched.