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Search results for: modeling applications
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublicationWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Least absolute shrinkage and selection operator and dimensionality reduction techniques in quantitative structure retention relationship modeling of retention in hydrophilic interaction liquid chromatography
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Particle swarm optimization–artificial neural network modeling and optimization of leachable zinc from flour samples by miniaturized homogenous liquid–liquid microextraction
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New aspects in assessment of changes in width of subarachnoid space with near-infrared transillumination/backscattering sounding, part 1: Monte Carlo numerical modeling
PublicationW pracy wykorzystano zmodyfikowaną metodę Monte Carlo do numerycznego modelowania propagacji promieniowania z zakresu bliskiej podczerwieni w warstwach anatomicznych głowy. Badano efekt zmian szerokości warstwy podpajęczynówkowej pod wpływem tętna na natężenie promieniowania wstecznie rozpraszanego. Przeprowadzone obliczenia pokazały, że możliwe jest monitorowanie zmian tej szerokości na podstawie pomiarów transmisji promieniowania...
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Modeling of Performance And Safety of a Multi-Task Unmanned Autonomous Maritime Vehicle / Modelowanie Ruchu i Bezpieczeństwa Wielozadaniowego Bezzałogowego Autonomicznego Pojazdu Wodnego
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Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches
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Modelowanie i symulacja zaburzeń przewodzonych z zastosowaniem programów Saber i TCad = Modeling and simulation of conducted emissions with TCad and Saber programs
PublicationPrzedstawiono symulacyjne badania porównawcze w zakresie kompatybilności elektromagnetycznej EMC modelu obwodowego przetwornicy DC-DC podwyższającej napięcie. Wskazano na specyfikę modelowania wynikającą z potrzeby przewidywania propagacji zaburzeń przewodzonych EMI w szerokim zakresie częstotliwości. Wyznaczono model układu dla symulatora Saber i porównano pomiary charakterystyki widma EMI z wynikami otrzymanymi z symulacji. Zbadano...
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Urban flash flood hazard identification and assessment applying geospatial techniques and hydrodynamic modeling; Erbil city case study, Kurdistan Region of Iraq
PublicationThis dissertation aims to investigate the factors behind flash flooding in Erbil's central district, located in the Kurdistan Region of Iraq, and develop a methodology for assessing flood hazards in the city, despite limited data accessibility. In this thesis, each factor was investigated, including analyzing extreme precipitation events in the last two decades, including their spatial and temporal distribution of rainfall, intensity,...
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Modeling of performance and safety of a multi-task unmanned autonomous maritime vehicle = Modelowanie ruchu i bezpieczeństwa wielozadaniowego bezzałogowego autonomicznego pojazdu wodnego
PublicationAt the beginning of the paper the aim of research is presented. Then the method is introduced. Next, the unmanned autonomous maritime vehicle is briefly described. The following chapter concerns a model of vehicle performance including the ballasting and motion. Some information on an integrated steering, positioning and stabilization system of the vehicle is briefly presented in the paper. Such the system enables to obtain a fully...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublicationThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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Accurate Modeling of Frequency Selective Surfaces Using Fully-Connected Regression Model with Automated Architecture Determination and Parameter Selection Based on Bayesian Optimization
PublicationSurrogate modeling has become an important tool in the design of high-frequency structures. Although full-wave electromagnetic (EM) simulation tools provide an accurate account for the circuit characteristics and performance, they entail considerable computational expenditures. Replacing EM analysis by fast surrogates provides a way to accelerate the design procedures. Unfortunately, modeling of microwave passives is a challenging...
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Dynamic coloring of graphs
PublicationDynamics is an inherent feature of many real life systems so it is natural to define and investigate the properties of models that reflect their dynamic nature. Dynamic graph colorings can be naturally applied in system modeling, e.g. for scheduling threads of parallel programs, time sharing in wireless networks, session scheduling in high-speed LAN's, channel assignment in WDM optical networks as well as traffic scheduling. In...
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Stationary underwater channel experiment: Acoustic measurements and characteristics in the Bornholm area for model validations
PublicationThe underwater acoustical channel is time-variant, and even on small time scales there is often existing no ‘acoustical frozen ocean’. Popular is the use of WSSUS-channel transmission modeling (Wide-Sense Stationary Uncorrelated Scattering) for the stochastic description of bandpass signals in GSM mobile phones with moving participants; since this results in a halved number of model parameters. For underwater sound applications...
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Fire-induced spalling of ultra-high performance concrete: A systematic critical review
PublicationUltra-high performance concrete (UHPC) is a novel concrete class characterized by a compressive strength of more than 150 MPa. One of the most significant drawbacks of employing UHPC is that is very low permeability owing to its great compactness of dense structure increases the risk of fire-induced spalling. It is challenging for fire safety and structural engineers to predict and analyze this issue due to the lack of widely accepted...
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THE 3D MODEL OF WATER SUPPLY NETWORK WITH APPLICATION OF THE ELEVATION DATA
Publication3D visualization is a key element of research and analysis and as the source used by experts in various fields e.g.: experts from water and sewage systems. The aim of this study was to visualize in three-dimensional space model of water supply network with relief. The path of technological development of GESUT data (Geodezyjna Ewidencja Sieci Uzbrojenia Terenu – geodetic records of public utilities) for water supply and measurement...
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Air trapping problem during infiltration on the large areas
PublicationThe process of flow modeling in unsaturated porous medium is often found in many fields of sciences: geology, fluid mechanics, thermodynamics, microbiology or chemistry. Problem is relatively complicated due to complexity of the system which contains three phases: water, air and soil skeleton. The flow of water in such a medium can be described using two-phase (2PH) flow formulation, which accounts the inflow of air and water phases,...
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Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
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Modelowanie procesów oscylacyjnych w układach z membraną ciekłą i kationowym surfaktanetm = Modeling of oscillation processes in systems with liquid membrane and cationic surfactant
PublicationBadano mechanizm oscylacji róznicy potencjału elektrycznego między fazami wodnymi trójfazowego układu z membraną ciekłą zawierającą kwas pikrynowy rozpuszcony w nitrobenzenie. Wodna faza donorowa zawierała kationowy surfaktant (bromek heksadecylotrimetyloamoniowy) i etanol. Faza akceptorowa składała się z wodnego roztworu sacharozy. Mechanizm sugeruje, że gwałtowna adsorpcja i desorpcja surfaktantu na granicy fazy akceptorowej...
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Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis
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Adsorption of lead (Pb-II) using CaO-NPs synthesized by solgel process from hen eggshell: Response surface methodology for modeling, optimization and kinetic studies
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Bond graph modeling of the new generation engine cooling systems = Zastosowanie metody grafów wiązań do modelowania nowej generacji układów chłodzenia silników spalinowych
PublicationW referacie szczegółowo opisano modele wymiany ciepła i przepływów w układzie chłodzenia. Metoda grafów wiązań okazała się szczególnie użyteczną dla modelowania skomplikowanych systemów energetycznych o różnych postaciach energii. Jako przykładu użyto obiegu chłodzenia silnika badawczego na hamowni silnikowej.
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Modeling and control of a redundantly actuated variable mass 3RRR planar manipulator controlled by a model-based feedforward and a model-based-proportional-derivative feedforward–feedback controller
PublicationIn the paper, dynamics of a complex mechatronics system is considered. A redundantly actuated planar manipulator is the base of the mechanical part of it. It is a 3RRR 1 platform based parallel manipulator. To control its trajectory, a model-based feedforward controller is employed. Three aspects are fundamental in the presented investigations. The first focus is on development of an accurate numerical model used to solve the inverse...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublicationA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Microfluidically Frequency-Reconfigurable Compact Self-Quadruplexing Tunable Antenna with High Isolation Based on Substrate Integrated Waveguide
PublicationThis communication presents a novel concept of microfluidically frequency-reconfigurable self-quadruplexing tunable antenna for quad-band applications. At the initial design stage, a substrate-integrated square cavity is divided into four unequal quarter-mode cavity resonators by inserting an X-shaped slot on the top surface of the cavity. Applying four 50-ohm microstrip feed-lines to these four quarter-mode cavity resonators enables...
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Self-Organization of Graft Copolymers and Retortable iPP-Based Nanoporous Films Thereof
PublicationPolyolefins might become inexpensive alternatives to the existing membranes based on polyethersulfone. Here we disclose the production of retortable, well-defined PP-based nanoporous membranes derived from amphiphilic graft copolymer precursors. The graft copolymers, containing a polypropylene backbone and polyester grafts, were obtained by grafting lactones, specifically δ-valerolactone and ε-caprolactone, from well-defined randomly...
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Enhancing Resilience of FSO Networks to Adverse Weather Conditions
PublicationOptical wireless networks realized by means of gigabit optical wireless communication (OWC) systems are becoming, in a variety of applications, an important alternative, or a complementary solution, to their fiber-based counterparts. However, performance of the OWC systems can be considerably degraded in periods of unfavorable weather conditions, such as heavy fog, which temporarily reduce the effective capacity of the network....
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Ionic liquid-assisted sol-gel synthesis of Fe2O3-TiO2 for enhanced photocatalytic degradation of bisphenol a under UV illumination: Modeling and optimization using response surface methodology
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Modeling and optimizing the removal of cadmium by Sinapis alba L. from contaminated soil via Response Surface Methodology and Artificial Neural Networks during assisted phytoremediation with sewage sludge
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Modeling of the alcohol dehydrogenase active site. Two different modes of alcohol binding in crystals of zinc and cadmium tri-tert-butoxysilanethiolates evidenced by X-ray diffraction and solid state vibrational spectroscopy
PublicationOpisano syntezę, struktury cząsteczkowe oraz widma FT-IR, 1H. 13C, 29Si, 113Cd NMR dziesięciu nowych, mieszanoligandowych kompleksów cynku i kadmu z ligandem tri-tert-butoksysilanotiolanowym i pochodnymi imidazolu. Za pomocą rentgenowskiej analizy strukturalnej i spektroskopii w podczerwieni udokumentowano dwa różne sposoby wiązania etanolu i metanolu w kryształach tych związków. Opisane kompleksy stanowią modele miejsca aktywnego...
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Modeling of the Alcohol Dehydrogenase Active Site: Two Different Modes of Alcohol Binding in Crystals of Zinc and Cadmium Tri‐tert‐butoxysilanethiolates Evidenced by X‐ray Diffraction and Solid‐State Vibrational Spectroscopy
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Optimization and Modeling of Cr (VI) Removal from Tannery Wastewater onto Activated Carbon Prepared from Coffee Husk and Sulfuric Acid (H2SO4) as Activating Agent by Using Central Composite Design (CCD)
PublicationThe primary goal of this research is to lower the hexavalent chromium (Cr (VI)) concentration that has occurred from the growth of the tannery industry. As a result, the potential for heavy metal concentration is increasing day by day. Industrial effluent containing Cr (VI) contributes significantly to water pollution. Chromium hexavalent ion (Cr (VI)) in wastewater is extremely hazardous to the environment. It is critical to address...
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Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublicationThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublicationNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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Modeling of flow phenomena on the mould plastic interface associated withpolymer injection. Trends Production Technol.**2002 Bd 3 s. 122-137, 11 rys Proceedings of the International Colloquium on Production Science. Gdańsk, April 15th 2002. Ed. D. Spaht. Modelowanie zjawisk zachodzących podczas wtrysku w strefie tworzywo-forma.
PublicationPodczas wtrysku występują w warstwie tworzywa przy ściance formy zjawiska,które są źródłem wad. Opisano powyższe zjawiska oraz zaprezentowano model zachowania się tworzywa w strefie przyściennej z wykorzystaniem symulacji komputerowej procesu wtrysku. Symulację wykonano na komputerach CI TASK przyuzyciu programu FIDAP. Ponadto przedstawiono wyniki badań doświadczalnych w postaci fotografii i profilogramów powierzchni, które...
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Low-Coherence Interferometer with Nanocrystalline Diamond Films with Potential Application to Measure Small Biological Samples
PublicationThe study investigates a case of a low-coherence fiber-optic Fabry–Prerot interferometer with a nanocrystalline diamond (NCD) mirror. The method of achieving double density of interference fringes is proposed by the application of birefringent material in the cavity of the interferometer. It can be used to reduce sample volume in comparison to conventional interferometers. The use of a biocompatible diamond mirror makes it specifically...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Optimization-based stacked machine-learning method for seismic probability and risk assessment of reinforced concrete shear walls
PublicationEfficient seismic risk assessment aids decision-makers in formulating citywide risk mitigation plans, providing insights into building performance and retrofitting costs. The complexity of modeling, analysis, and post-processing of the results makes it hard to fast-track the seismic probabilities, and there is a need to optimize the computational time. This research addresses seismic probability and risk assessment of reinforced...
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[Chapter] 22. Application of physical modeling to study combustion process-es and flow patterns in large-scale boilers and furmaces. W: Optical me- thods and data processing in heat and fluid flow. Ed. C. Greated, J. Cos-grove, J.M. Buick. Bury St. Edmunds. London: Profess. Eng. Publ.**2002 s. 267-277, 4 rys. bibliogr. 6 poz. Zastosowanie modelowania fizycznego do badania procesów spalania pola prze- pływu w przemysłowych kotłach i piecach.
PublicationRozdział zawiera wyniki badań modelowania fizycznego dwuwymiarowego i trój-wymiarowego pola przepływu i procesów spalania w wybranych urządzeniachprzemysłowych.
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Mixed electromagnetic - circuits modeling and parallelization for rigorouscharacterization of cosite interference in wireless communication channels. W: UGC 2002 Homepage [online]. Department of Defense High Performance Com- puting Modernization Program. Users Group Conference 2002. Austin, Texas, USA. June 10-14, 2002. [Dostęp: 15 grudnia**2002]. Dostępny w World Wide Web: http://www.hpcmo.hpc.mil/Htdocs/UGC/UGC02/paper/[45 slajdów]. Modelowanie układów elektromagnetycznych i zrównoleglanie w celu określenia wzajemnych oddziaływań w bezprzewodowych kanałach komunikacyjnych.
PublicationRównoległe działanie sąsiadujące modułów nadawczo-odbiorczych typowo prowa-dzi do efektów ubocznych z powodu wzajemnych oddziaływań, które obniżają pa-rametry sieci. W celu scharakteryzowania takich efektów, zaprezentowano roz-wiązanie równań Maxwella w dziedzinie czasu z modelowaniem efektów nielinio-wych.
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Block-based Representation of Application Execution on Modern Parallel Systems
PublicationThe chapter presents how to model execution of a parallel computational application that is to be executed in a large-scale parallel or distributed environment with potentially thousands to millions of execution units. The representation uses pre- viously attributes and factors representative of modern high performance systems including multicore CPUs, GPUs, dedicated accelerators such as Intel Phi.