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Numerical simulations of transonic flow with film cooling and jet vortex generators
PublicationW pracy przedstawiono wyniki obliczeń przepływu transonicznego na stronie ssącej łopatki turbiny gazowej. Obliczenia wykonano dla geometrii komory pomiarowej w tunelu transonicznym IMP PAN, zaprojektowanej tak, aby odwzorować warunki przepływowe istniejące w palisadzie turbinowej. Przedstawiono wyniki obliczeń przepływu z zastosowaniem otworów chłodzących (film cooling) oraz strumieniowych generatorów wirów. Porównano je z danymi...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Towards an efficient multi-stage Riemann solver for nuclear physics simulations
PublicationRelativistic numerical hydrodynamics is an important tool in high energy nuclear science. However, such simulations are extremely demanding in terms of computing power. This paper focuses on improving the speed of solving the Riemann problem with the MUSTA-FORCE algorithm by employing the CUDA parallel programming model. We also propose a new approach to 3D finite difference algorithms, which employ a GPU that uses surface memory....
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Simulations of air and water flow in a model dike during overflow experiments
PublicationFlow in flood dikes, earth dams, and embankments occurs in variably saturated conditions, with pores of the earth material filled partly with water and partly with air. In routine engineering analysis, the influence of pore air is neglected and the air pressure is assumed equal to atmospheric. In some circumstances, for example, during overtopping of the dike by water, the effect of pore air on water flow and stability of the structure...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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From flow to jamming: Lattice Gas Automaton simulations in granular materials
PublicationWe introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating gravitational effects, energy dissipation in particle collisions, and wall friction. We successfully reproduce flow rate evolution, density wave formation, and jamming transition observed in experiments....
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Discrete Green's function approach to disjoint domain simulations in 3D FDTD method
PublicationA discrete Green’s function (DGF) approach to couple 3D FDTD subdomains is developed. The total-field/scattered-field subdomains are simulated using the explicit FDTD method whilst interaction between them is computed as a convolution of the DGF with equivalent current sources measured over Huygens surfaces. In the developed method, the DGF waveforms are truncated using the Hann’s window. The error varies in the range -65 to -40...
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Simulations of the Derecho Event in Poland of 11th August 2017 Using WRF Model
PublicationThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with different initial and boundary conditions of the pressure and model levels derived from 5 global models: Global Forecast System (GFS), Global Data Assimilation System (GDAS), European Centre for Medium-Range...
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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublicationThe purpose of this work is to present the development of an open-source software based on a discrete description of matter applied to study the behavior of geomaterials. This software uses Object Oriented Programming techniques, and its methodology design uses three different methods, which are the Discrete Element Method (DEM) [F. Donzé, S.A. Magnier, Formulation of a three-dimensional numerical model of brittle behavior, Geophys....
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Database of the illustrative simulations of the nonstandard approximation of the generalized Burgers–Huxley equation
Open Research DataThe presented dataset is a result of numerical analysis of a generalized Burgers–Huxley partial differential equation. An analyzed diffusive partial differential equation consist with nonlinear advection and reaction. The reaction term is a generalized form of the reaction law of the Hodgkin–Huxley model, while the advection is a generalized form of...
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Au nanostructures coated with a ultrathin film of Al2O3 - measurements and FDTD simulations
Open Research DataGold plasmonic platforms have been coated with an ultra-thin films of aluminium oxide. Optical measurements, showing the influence of the thickness of Al2O3 on plasmon resonance position. 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...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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3D DEM SIMULATIONS OF BASIC GEOTECHNICAL TESTS WITH EARLY DETECTION OF SHEAR LOCALIZATION.
PublicationW artykule przedstawiono rezultaty numeryczne dla podstawowych testów geotechnicznych: testu trójosiowego ściskania oraz w aparacie bezpośredniego ścinania dla piasku bez kohezji. Wszystkie testy zostały wykonane w 3D, a piasek został wymodelowany w postaci kulek wraz z momentami symulującymi nieregularny kształt ziarna. Podczas badań sprawdzono wpływ parametrów fizycznych (m. in. początkowy wskaźnik porowatości, obciążenie pionowe...
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Constitutive Modelling of Knitted Abdominal Implants in Numerical Simulations of Repaired Hernia Mechanics
PublicationThe paper presents a numerical approach to describe mechanical behavior of anisotropic textile material, which is a selected abdominal prosthesis. Two constitutive nonlinear concepts are compared. In the first one the material is considered composed from two families of threads (dense net model) and in the second one the material is homogeneous but anisotropic (as proposed by Gassel, Ogden, Holzapfel). Parameters of both models...
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Convergence of Monte Carlo algorithm for solving integral equations in light scattering simulations
PublicationThe light scattering process can be modeled mathematically using the Fredholm integral equation. This equation is usually solved after its discretization and transformation into the system of algebraic equations. Volume integral equations can be also solved without discretization using the Monte Carlo (MC) algorithm, but its application to the light scattering simulations has not been sufficiently studied. Here we present implementation...
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Antenna Modeling Using Variable-Fidelity EM Simulations and Constrained Co-Kriging
PublicationUtilization of fast surrogate models has become a viable alternative to direct handling of fullwave electromagnetic (EM) simulations in EM-driven design. Their purpose is to alleviate the difficulties related to high computational cost of multiple simulations required by the common numerical procedures such as parametric optimization or uncertainty quantification. Yet, conventional data-driven (or approximation) modeling techniques...
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Growth of polymer brushes by “grafting from” via ATRP – Monte Carlo simulations
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Numerical simulations of the influence of injection moulding parameters on mechanical properties of the polyamide composite
PublicationZaprezentowano wyniki symulacji numerycznej wpływu parametrów technologicznych procesu wtryskiwania na wybrane właściwości mechaniczne kompozytu poliamidowego. Symulacje przeprowadzono z wykorzystaniem programu Cadmould-3d.
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Particulate organic carbon in the southern Baltic Sea: numerical simulations and experimental data
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Numerical Simulations of DDT Limits in Hydrogen-Air Mixtures in Obstacle Laden Channel
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<title>Cavity control system model simulations for the TESLA linear accelerator</title>
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Modelling of wave propagation in spatial frame elements - numerical simulations and experimental works
PublicationW pracy porównano rozwiązania propagacji fal sprężystych w ośrodku typu belka Timoszenki, uzyskane na drodze eksperymentalnej i numerycznej. Do obliczeń numerycznych wykorzystano wielowęzłowe spektralne elementy skończone klasy C0.Omówiono algorytm całkowania po czasie i sformułowano wnioski dotyczące liczby węzłów na długość fali.
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Local and long range potentials for heparin‐protein systems for coarse‐grained simulations
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Numerical Simulations of Seepage in Dikes Using unsaturated and Two-Phase Flow Models
PublicationModeling of water flow in variably saturated porous media, including flood dikes, is often based on the Richards equation, which neglects the flow of pore air, assuming that it remains at constant atmospheric pressure. However, there is also evidence that the air flow can be important, especially when the connectivity between the pore air and atmospheric air is lost. In such cases a full two-phase air-water flow model should be...
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublicationA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Determination of model's fixing boundary conditions for the numerical simulations of the dynamic experimental tests
PublicationZaprezentowano badania eksperymentalne oraz ich symulacje numeryczne przeprowadzone na płytach obciążanych impulsowo (wybuch mieszanki gazowej). Głównym obszarem zainteresowania pracy jest wyznaczenie warunków brzegowych w stosowanym modelu.
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublicationThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Numerical simulations of transverse pounding-involved response of buildings due to earthquake excitation.
PublicationCelem artykułu jest analiza (w kierunku poprzecznym) zachowania się uderzających o siebie budynków podczas trzęsienia ziemi. W analizie tej obie konstrukcje modelowane są przy użyciu dyskretnego, sprężysto-plastycznego modelu o skupionych masach, zaś do symulacji zderzeń zastosowano nieliniowy model lepko-sprężysty. Wyniki analizy pokazują, iż zderzanie prowadzi do znacznego wzrostu odpowiedzi w kierunku poprzecznym dla konstrukcji...
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Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels
PublicationBadania polegały na przeprowadzeniu porównawczej dynamiki molekularnej dla dwóch typów kanałów amfoterycyny B. Obie symulacje różniły się rodzajem sterolu (cholesterol lub ergosterol). Na podstawie wyników przeprowadzonych prac ustalono jakie elementy strukturalne badanych kanałów mogą być odpowiedzialne za selektywne działanie amfoterycyny B.
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Non-uniqueness of fracture parameter choice in simulations of concrete cracking at mesoscale level
PublicationIn the paper a non-uniqueness of fracture parameter choice in simulations of cracking process in plain concrete specimens at mesoscale level under monotonic static loading is analysed. The Finite Element Method is used, where cracks are defined in a discrete way using interface cohesive elements with nonlinear material law including softening. The concrete mesostructure (such as: cement matrix, air voids, aggregates, and Interfacial...
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FDTD Method for Electromagnetic Simulations in Media Described by Time-Fractional Constitutive Relations
PublicationIn this paper, the finite-difference time-domain (FDTD) method is derived for electromagnetic simulations in media described by the time-fractional (TF) constitutive relations. TF Maxwell’s equations are derived based on these constitutive relations and the Grünwald–Letnikov definition of a fractional derivative. Then the FDTD algorithm, which includes memory effects and energy dissipation of the considered media, is introduced....
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SIMULATIONS OF FRACTURE IN CONCRETE BEAMS UNDER BENDING USING A CONTINUUM AND DISCRETE APPROACH
PublicationThe paper describes two-dimensional meso-scale results of fracture in notched concrete beams under bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones and air voids. Within continuum mechanics, the simulations were carried out with the finite element method based on a isotropic damage constitutive model enhanced by a characteristic...
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Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos
PublicationW artykule przedstawiono wyniki dynamicznej analizy wyboczeniowej cienkościennych silosów metalowych o przekroju kołowym. Analizy MES wykonano dla wstępnych imperfekcji geometrycznych o różnym kształcie i amplitudzie. Wyniki analizy dynamicznej porównano z analizami statycznymi.
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FE-simulations of a direct and a true simple shear test within a polar hypoplasticity
PublicationW artykule przedstawiono wyniki numerycznej analizy testu bezpośredniego ścinania i testu prostego ścinania w materiałach granulowanych. Obliczenia wykonano stosując metodę elementów skończonych i mikropolarne hipoplastyczne prawo konstytutywne. W analizie uwzględniono lokalizację odkształceń stycznych.
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A new approach to modeling of selected human respiratory system diseases, directed to computer simulations
PublicationThis paper presents a new versatile approach to model severe human respiratory diseases via computer simulation. The proposed approach enables one to predict the time histories of various diseases via information accessible in medical publications. This knowledge is useful to bioengineers involved in the design and construction of medical devices that are employed for monitoring of respiratory condition. The approach provides the...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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Application of the Monte Carlo algorithm for solving volume integral equation in light scattering simulations
PublicationVarious numerical methods were proposed for analysis of the light scattering phenomenon. Important group of these methods is based on solving the volume integral equation describing the light scattering process. The popular method from this group is the discrete dipole approximation (DDA). DDA uses various numerical algorithms to solve the discretized integral equation. In the recent years, the application of the Monte Carlo (MC)...
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Novel strategies to enhance hydrodynamic cavitation in a circular venturi using RANS numerical simulations
PublicationHydrodynamic cavitation is a popular advanced oxidation technique and it has received wide range of applications from waste water treatment to the nanoparticles synthesis in recent years. The enhancement of the intensity of the hydrodynamic cavitation is always been an emerging field of research. Within this framework, we have proposed and investigated three distinct strategies to enhance the intensity of cavitation in a circular...
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The 4th Generation of CeSFaMB in numerical simulations for CuO-based oxygen carrier in CLC system
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations
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Selection and Setting of an Intelligent Fuzzy Regulator based on Nonlinear Model Simulations of a Helicopter in Hover
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Which Simulator to Choose for Next Generation Wireless Network Simulations? NS-3 or OMNeT++
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Fracture simulations in concrete beam under bending using a mesoscopic model with cohesive elements
PublicationThe main aim of this paper was to investigate a complex fracture process in a concrete beam subjected to 3-point bending test by means of the 2D meso-scale FEM with 4-node cohesive elements embedded in the initial mesh of 3-node solid elements. The material heterogeneity was taken into account by considering 3 different phases (aggregate, cement matrix, ITZs) on the basis of randomly generated internal structure of concrete and...
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Improvement of ships seakeeping performance by application of the Full-scale CFD simulations – case study
PublicationThe ship’s fuel economy is increasingly important. The paper presents the effect of redesigning a case study ship for increasing seakeeping performance. Selected wave parameters reflects very difficult operational con-ditions existing on the North Sea and the Baltic Sea. The analyzed variants of a case study ship represent the latest developments of modern hull forms. The concepts similar to V-shaped bulbous bow, X-bow, X-aft,...
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Exact modal absorbing boundary condition for waveguide simulations - discrete Green's function approach
PublicationA modal absorbing boundary condition (ABC) based on the discrete Green's function (DGF) is introduced and applied for termination of waveguides simulated by means of the finite-difference time-domain (FDTD) method. The differences between the developed approach and implementations already demonstrated in the literature are presented. By applying DGF, a consistent theoretical approach to modal ABC in the FDTD method is obtained....