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Search results for: CFD SILULATION
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Molecular Simulations Using Boltzmann’s Thermally Activated Diffusion - Implementation on ARUZ – Massively-parallel FPGA-based Machine
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Response to abiotic and organic substances stimulation belongs to ontologic groups significantly up-regulated in porcine immature oocytes
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Extension of the Unres Package for Physics-Based Coarse-Grained Simulations of Proteins and Protein Complexes to Very Large Systems
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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<title>Cavity control system advanced modeling and simulations for TESLA linear accelerator and free electron laser</title>
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Quantitative assessment of the influence of tensile softening of concrete in beams under bending by numerical simulations with XFEM and cohesive cracks
PublicationResults of the numerical simulations of the size effect phenomenon for concrete in comparison with experimental data are presented. In-plane geometrically similar notched and unnotched beams under three-point bending are analyzed. EXtended Finite Element Method (XFEM) with a cohesive softening law is used. Comprehensive parametric study with the respect to the tensile strength and the initial fracture energy is performed. Sensitivity...
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Expedited Globalized Antenna Optimization by Principal Components and Variable-Fidelity EM Simulations: Application to Microstrip Antenna Design
PublicationParameter optimization, also referred to as design closure, is imperative in the development of modern antennas. Theoretical considerations along with rough dimension adjustment through supervised parameter sweeping can only yield initial designs that need to be further tuned to boost the antenna performance. The major challenges include handling of multi-dimensional parameter spaces while accounting for several objectives and...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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NUMERICAL SIMULATIONS OF HONING PROCESS OF THIN WALL CYLINDER LINERS, WITH CONSTANT AND WITH VARIABLE THICKNESS OF WALL OF HONED PARTS
PublicationNumerical simulations of honing process of thin-wall cylinder liners, with constant and with variable thickness of the wall of honed workpieces can improve and can help to conduct the experimental research of honing process and can improve the honing process. A very valuable research assumption, before performing the numerical analysis of computer simulation of honing process, is the measurement of the real geometry of the honing...
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Innovations in Wastewater Treatment: Harnessing Mathematical Modeling and Computer Simulations with Cutting-Edge Technologies and Advanced Control Systems
PublicationThe wastewater treatment landscape in Central Europe, particularly in Poland, has undergone a profound transformation due to European Union (EU) integration. Fueled by EU funding and rapid technological advancements, wastewater treatment plants (WWTPs) have adopted cutting-edge control methods to adhere to EU Water Framework Directive mandates. WWTPs contend with complexities such as variable flow rates, temperature fluctuations,...
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An MOR Algorithm Based on the Immittance Zero and Pole Eigenvectors for Fast FEM Simulations of Two-Port Microwave Structures
PublicationThe aim of this article is to present a novel model-order reduction (MOR) algorithm for fast finite-element frequency-domain simulations of microwave two-port structures. The projection basis used to construct the reduced-order model (ROM) comprises two sets: singular vectors and regular vectors. The first set is composed of the eigenvectors associated with the poles of the finite-element method (FEM) state-space system, while...
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Low-Cost Design Optimization of Microwave Passives Using Multi-Fidelity EM Simulations and Selective Broyden Updates
PublicationGeometry parameters of contemporary microwave passives have to be carefully tuned in the final stages of their design process to ensure the best possible performance. For reliability reasons, the tuning has to be to be carried out at the level of full-wave electromagnetic (EM) simulations. This is because traditional modeling methods are incapable of quantifying certain phenomena that may affect operation and performance of these...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublicationThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublicationIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublicationThe Au nanostructures have been coated with an ultra-thin films of amorphous aluminium oxide. Optical absorption spectra show the influence of the thickness of Al2O3 on plasmon resonance wavelength. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of this film. It allows control of the optical spectra of the coated particles....
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A Subspace-Splitting Moment-Matching Model-Order Reduction Technique for Fast Wideband FEM Simulations of Microwave Structures
PublicationThis article describes a novel model-order reduction (MOR) approach for efficient wide frequency band finite-element method (FEM) simulations of microwave components. It relies on the splitting of the system transfer function into two components: a singular one that accounts for the in-band system poles and a regular part that has no in-band poles. In order to perform this splitting during the reduction process, the projection...
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Two-dimensional simulations of concrete fracture at aggregate level with cohesive elements based on X-ray lCT images
PublicationThe paper presents results of two-dimensional meso-scale simulations of fracture in notched concrete beams subjected to three-point bending test. Concrete was assumed as a 4-phase material composed of aggregate grains placed in the cement matrix, interfacial transitional zones (ITZs) and macro-voids. The particle distribution was taken from real concrete beams on the basis of X-ray lCT images. Comprehensive numerical analyses were carried...
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Comparative 3D DEM simulations of sand–structure interfaces with similarly shaped clumps versus spheres with contact moments.
PublicationThree-dimensional simulations of a monotonic quasi-static interface behaviour between initially dense cohesionless sand and a rigid wall of different roughness during tests in a parallelly guided direct shear test under constant normal stress are presented. Numerical modelling was carried out by the discrete element method (DEM) using clumps in the form of convex non-symmetric irregularly shaped grains. The clumps had an aspect...
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Discrete element method simulations of fracture in concrete under uniaxial compression based on its real internal structure
PublicationThe paper describes experimental and numerical results of concrete fracture under quasi-static uniaxial compression. Experimental uniaxial compression tests were performed on concrete cubic specimens. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: three-dimensional X-ray microcomputed tomography, two-dimensional scanning electron microscope and manual two-dimensional digital...
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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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The Influence of Long-Term Heat Treatment on Microstructure of Zr-Modified Aluminide Coating Deposited by CVD Method on MAR M200+Hf Nickel Superalloy
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Funkcjonalne właściwości preparatu białek mięśniowych z kręgosłupów dorsza bałtyckiego = Functional properties of a muscle protein preparation from Baltic cod spine
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Obliczenia numeryczne w analizach hydraulicznych istniejących systemów kanalizacji deszczowej i mieszanej z wykorzystaniem programu TFD (Tube Flow Drain)
PublicationProgramowanie inżynierskie jako nieodłączny element prac związanych z optymalizacją istniejących układów sieci kanalizacji deszczowej. Obliczenia numeryczne stosowane w programie TFD (Tube Flow Drain) znacznie przyspieszyły proces wykonywania obliczeń hydraulicznych w zamkniętych kanałach grawitacyjnych o przekroju kołowym. Możliwość wykonania szybko i niezawodnie, sprawdzenia wpływu zmiennych (np.. Kalkulacje w autorskim programie...
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Optical and structural properties of polycrystalline CVD diamond films grown on fused silica optical fibres pre-treated by high-power sonication seeding
PublicationIn this paper, the growth of polycrystalline chemical vapour deposition (CVD) diamond thin films on fused silica optical fibres has been investigated. The research results show that the effective substrate seeding process can lower defect nucleation, and it simultaneously increases surface encapsulation. However, the growth process on glass requires high seeding density. The effects of suspension type and ultrasonic power were...
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Isolation and characterization of Acid Soluble Collagen from the Skin of African Catfish (Clarias gariepinus), Salmon (Salmo salar) and Baltic cod (Gadus morhua)
PublicationAcid-soluble collagen (ASC) from the fish skin of African catfish (Clarias gariepinus), Salmon (Salmo salar) and Baltic cod (Gadus morhua) was extracted and characterized. The ASC extraction yield was 75%, 73% and 68%, respectively. The denaturation and melting temperatures of African catfish ASC (29.3°C and 100.0°C) were significantly higher than ASC of Salmon and Baltic cod (20.6°C and 90.5°C; 15.2°C and 86.7°C, respectively), assessed...
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Analysis of IMS/NGN call processing performance using phase-type distributions
PublicationThis work is a continuation of our research on the traffic model dedicated for design and analysis of the Next Generation Network (NGN), which is standardized for distribution of current and future multimedia services based on the IP Multimedia Subsystem (IMS). Our analytical and simulation models allow evaluation of mean Call Set-up Delay E(CSD) as well as mean Call Disengagement Delay E(CDD) in a single domain of IMS/NGN. Ensuring...
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Retention of selected heavy metals: Cd, Cu, Pb in a hybrid wetland system
PublicationWykonano bilans wybranych metali ciężkich Cd2+, Pb2+, Cu2+ dla pilotowej oczyszczalni hydrofitowej w Przywidzu k. Gdańska. Wykazano m.i. że sorpcja była głównym mechanizmem odpowiedzialnym za usuwanie tych pierwiastków ze ścieków.
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Areas of Updraft Air Motion in an Idealised Weather Research and Forecasting Model Simulation of Atmospheric Boundary Layer Response to Different Floe Size Distributions
PublicationPresented dataset is part of a numerical modelling study focusing on the analysis of the influence of sea ice floe size distribution (FSD) on the horizontal and vertical structure of convection in the atmosphere. The total area and spatial arrangement of the up-drafts indicates that the FSD affects the total moisture content and the values of area averaged turbulent fluxes in the model domain. In fact, while convective updrafts...
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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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Computer simulation of vibration surveillance of discretely idealised mechanical systems. Part II: Tool-workpiece vibration in a non-stationary model of the cutting process
PublicationPrzedmiotem rozważań jest problem nadzorowania drgań narzędzie-przedmiot obrabiany w procesie skrawania. Dokonano analizy obiektu badań oraz dynamiki skrawania. Utworzono niestacjonarny model obliczeniowy. Przedstawiono różne podejścia oraz przykłady symulacji komputerowych nadzorowania drgań z wykorzystaniem modelu niestacjonarnego. Bazowały one na sterowaniu optymalnym oraz sterowaniu skokową zmiana prędkości obrotowej wrzeciona....
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Local Nusselt number evaluation in the case of jet impingement
PublicationJet impingement still is one of demanding cases regarding computational fluid dynamics, due to its highly turbulent behaviour, with occurrence of turbulent-laminar transition. Even recently developed methods exhibit some drawbacks – RANS based simulations lack accuracy, LES and DNS based ones require too much computational time. Hybrid methods also exist, but their development and validation is in progress. Nevertheless, CFD application...
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Experimental and numerical investigation of mercury removal from flue gas by sorbent polymer composite
PublicationThis paper presents an experimental and numerical investigation of the performance of a sorbent polymer composite (SPC) material used for removing mercury from the flue gases in a full-scale industrial installation. The investigated material is an attractive alternative to activated carbon, which is commonly used for this purpose. While the application of the SPC is characterized by high capital expenditures, this technology offers...
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Examples of Taxation on Real Estate Properties as an Long-term Investment Asset. Description of Situation in Selected European Countries
PublicationReal estate properties have become the alternative asset for long-term savings and investments. Such investment however is strictly related to risk inter alia taxation policy. The following article describes and discusses both theoretical and practical aspects of long-term investment taxation imposed on real estate market in selected European countries. The article presents the analyses of the taxes including its functions, mechanisms...
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THE RELATIONSHIP BETWEEN STRESS HORMONES AND STUDENTS’ COPING STRATEGIES IN THE CONTEXT OF THE DYNAMICALLY CHANGING SITUATION OF THE COVID-19 PANDEMIC
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The unrecognized and untapped potential of workers aged >=50 years: myth or fact, a study of the situation of the elderly workers in Poland
PublicationThe authors carried out a comparative analysis and quantitative synthesis of the results of primary research from Polish research centers on Polish employers' assessment of workers aged 50 years old and more and the possibilities and conditionsof using the potential of this group in enterprises.
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Machine Learning Algorithm-Based Tool and Digital Framework for Substituting Daylight Simulations In Early- Stage Architectural Design Evaluation
PublicationThe aim of this paper is to examine the new method of obtaining the simulation-based results using backpropagation of errors artificial neural networks. The primary motivation to conduct the research was to determine an alternative, more efficient and less timeconsuming method which would serve to achieve the results of daylight simulations. Three daylight metrics: Daylight Factor, Daylight Autonomy and Daylight Glare Probability have...
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Large eddy simulations of wall-bounded flows using a simplified immersed boundary method and high-order compact schemes
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New model simulations of the global atmospheric electric circuit driven by thunderstorms and electrified shower clouds: The roles of lightning and sprites
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Simulations of spacing of localized zones in reinforced concrete beams using elasto-plasticity and damage mechanics with non-local softening
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Application of the discrete Green's function-based antenna simulations for excitation of the total-field/scattered-field interface in the FDTD method
PublicationIn this article, the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method is proposed for simulation of wire antennas irradiating inhomogeneous dielectric scatterers. Surface equivalence theorem in the discrete domain is used to separate the problem into an inhomogeneous domain and a wire antenna that are simulated with the use of FDTD and DGF-FDTD, respectively. Then, the excitation of the...
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Examples of numerical simulations of two-dimensional unsaturated flow with VS2DI code using different interblock conductivity averaging schemes
PublicationFlow in unsaturated porous media is commonly described by the Richards equation. This equation is strongly nonlinear due to interrelationships between water pressure head (negative in unsaturated conditions), water content and hydraulic conductivity. The accuracy of numerical solution of the Richards equation often depends on the method used to estimate average hydraulic conductivity between neighboring nodes or cells of the numerical...
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Accelerated Gradient-Based Optimization of Antenna Structures Using Multi-Fidelity Simulations and Convergence-Based Model Management Scheme
PublicationThe importance of numerical optimization has been steadily growing in the design of contemporary antenna structures. The primary reason is the increasing complexity of antenna topologies, [ a typically large number of adjustable parameters that have to be simultaneously tuned. Design closure is no longer possible using traditional methods, including theoretical models or supervised parameter sweeping. To ensure reliability, optimization...
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Cost‐efficient performance‐driven modelling of multi‐band antennas by variable‐fidelity electromagnetic simulations and customized space mapping
PublicationElectromagnetic (EM) simulations have become an indispensable tool in the design of contemporary antennas. EM‐driven tasks, for example, parametric optimization, entail considerable computational efforts, which may be reduced by employing surrogate models. Yet, data‐driven modelling of antenna characteristics is largely hindered by the curse of dimensionality. This may be addressed using the recently reported domain‐confinement...
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Personalized prediction of the secondary oocytes number after ovarian stimulation: A machine learning model based on clinical and genetic data
PublicationControlled ovarian stimulation is tailored to the patient based on clinical parameters but estimating the number of retrieved metaphase II (MII) oocytes is a challenge. Here, we have developed a model that takes advantage of the patient’s genetic and clinical characteristics simultaneously for predicting the stimulation outcome. Sequence variants in reproduction-related genes identified by next-generation sequencing were matched...
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Knowledge-Based Expedited Parameter Tuning of Microwave Passives by Means of Design Requirement Management and Variable-Resolution EM Simulations
PublicationThe importance of numerical optimization techniques has been continually growing in the design of microwave components over the recent years. Although reasonable initial designs can be obtained using circuit theory tools, precise parameter tuning is still necessary to account for effects such as electromagnetic (EM) cross coupling or radiation losses. EM-driven design closure is most often realized using gradient-based procedures,...
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Simulations of spacing of localized zones in reinforced concrete beams using elastic-plasticity and damage mechanics with non-local softening
PublicationArtykuł omawia obliczanie belek żelbetowych z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu MES na bazie sprężysto-plastycznego prawa konstytutywnego i modelu zniszczeniowego uwzględniającego degradację sztywności rozszerzonego o długość charakterystyczną mikrostruktury za pomocą teorii nielokalnej.