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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublikacjaW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Mesoscopic simulations of a fracture process in reinforced concrete beam in bending using a 2D coupled DEM/micro-CT approach
PublikacjaW tej pracy zbadano numerycznie w warunkach 2D złożony proces pękania w krótkiej prostokątnej belce betonowej wzmocnionej jednym prętem podłużnym (bez zbrojenia pionowego) i poddanej quasi-statycznemu zginaniu w trzech punktach. Krytyczne pęknięcie poprzeczne w belce spowodowało jej uszkodzenie podczas doświadczenia. Symulacje numeryczne przeprowadzono klasyczną metodą elementów dyskretnych (DEM). Przyjęto trójfazowy opis betonu:...
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The dataset of simulations for optimal and non-optimal rotating receiver angles of multicoil dynamic wireless power transfer system
Dane BadawczeThe provided dataset is part of the simulation results shown in related journal paper "Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer".
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Fast tolerance-aware design optimization of miniaturized microstrip couplers using variable-fidelity EM simulations and re-sponse features
PublikacjaManufacturing tolerances and other types of uncertainties may considerably affect operation and performance of microwave components and systems. Quantification of these effects is therefore an important part of the design process. It is even more important to obtain designs whose sensitivity to parameter deviations is reduced as much as possible. All of these require statistical analysis carried out at the level of electromagnetic...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublikacjaPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Reduced-cost optimization-based miniaturization of microwave passives by multi-resolution EM simulations for internet of things and space-limited applications
PublikacjaStringent performance specifications along with constraints imposed on physical dimensions, make the design of contemporary microwave components a truly onerous task. In recent years, the latter demand has been growing in importance, with the innovative application areas such as Internet of Things coming into play. The need to employ full-wave electromagnetic (EM) simu-lations for response evaluation, reliable yet CPU heavy, only...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublikacjaWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublikacjaWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decay in disordered two-component systems in the presence of forward and back energy transfer
PublikacjaW pracy przedstawiono hybrydowy algorytm symulacji Monte Carlo zaniku anizotropii emisji fluorescencji w układach dwuskładnikowych z uwzględnieniem prostego i powrotnego transferu energii. Poprawność nowego algorytmu symulacji Monte Carlo zweryfikowano poprzez porównanie z wynikami obliczeń teoretycznych otrzymanymi w ramach modelu SCDM i z wynikami standardowej symulacji Monte Carlo (algorytm 'step by step').
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decayin three-component donor-mediator-acceptor systems in the presenceof energy transfer
PublikacjaW pracy przedstawiono nowy hybrydowy algorytm symulacji Monte-Carlo układu trójskładnikowego donor-mediator-akceptor. Działanie algorytmu zilustrowano na przykładzie zaników anizotropii emisji fluorescencji powyższego układu. Porównano wyniki hybrydowej symulacji Monte-Carlo z wynikami klasycznej metody ''step by step''. Stwierdzono bardzo dobrą zgodność wyników obu symulacji, przy czym algorytm hybrydowy wymaga znacznie krótszego...
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publikacjaw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublikacjaMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Trees as a Shading System for Streets on the East–West Axis: Computer Simulations for the Selected Geometrical Proportions of Building Developments in Humid Continental Climate
PublikacjaThe study is aimed at investigating the possibilities for solar protection provided to the street canyon located on the E–W axis and with the following profiles: shallow (height/width (H/W) = 0.2, 0.6, and 1) and deep (H/W = 2) by two rows of trees located at a distance of 3 m away from southern and northern façades. The research was based on numerical simulation analyses conducted in the Rhinoceros® program, with the application...
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Hydraulic fracturing process in rocks – small-scale simulations with a novel fully coupled DEM/CFD-based thermo-hydro-mechanical approach
PublikacjaW artykule przedstawiono dwuwymiarową (2D) symulację numeryczną szczelinowania hydraulicznego w małej skali przeprowadzoną w próbkach skał posiadających pojedynczą szczelinę wtryskową. Wykorzystano unikalny model termo-hydro-mechaniczny (THM) w skali porów oparty na DEM/CFD do symulacji dwufazowego laminarnego przepływu płynu (wody i gazu) z przenoszeniem ciepła w nienasyconych materiałach porowatych o niskiej porowatości. Korzystając...
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Full scale CFD seakeeping simulations for case study ship redesigned from V-shaped bulbous bow to X-bow hull form
PublikacjaIncreasing propulsion efficiency, safety, comfort and operability are of the great importance, especially for small ships operating on windy sites like the North Sea and the Baltic Sea. Seakeeping performance of ships and offshore structures can be analysed by different methods and the one that is becoming increasingly important is CFD RANS. The recent development of simulation techniques together with rising HPC accessibility...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Discussion of “Axisymmetric Simulations of Cone Penetration in Saturated Clay” by Diane M. Moug, Ross W. Boulanger, Jason T. DeJong, and Robert A. Jaeger
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Maximum transportation growth in energy and solute particles in Prandtl martial across a vertical 3D-heated surface: Simulations achieved using by finite element approach
PublikacjaThe goal of this study is to determine the maximum energy and solute particles' transportation growth in a 3D-heated region of Prandtl martial through a dynamic magnetic field. The effects of this field on the properties of solvent molecules and heat conduction are studied. A correctly stated functional method and a finite element approach are comparable to a certain type of differential equations. In order demonstrate the effects...
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Towards a modification of a regulatory framework aiming at bunker oil spill prevention from ships - A design aspect of bunker tanks vents location guided by CFD simulations
PublikacjaAlthough accidental bunker oil spills at seaway are relatively rare events, they can be pose real threat to the natural marine environment. One of the reasons for the bunker spill to occur is a design failure; one of the ways it can demonstrate is an improper location or height of vent heads, leading to a bunker oil discharge during heavy rolling, due to sloshing phenomenon. Design of a ship and her systems is guided by various...
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The impact of initial and boundary conditions on severe weather event simulations using a high-resolution WRF model. Case study of the derecho event in Poland on 11 August 2017
PublikacjaPrecise simulations of severe weather events are a challenge in the era of changing climate. By performing simulations correctly and accurately, these phenomena can be studied and better understood. In this paper, we have verified how different initial and boundary conditions affect the quality of simulations performed using the Weather Research and Forecasting Model (WRF). For our analysis, we chose...
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Koncepcja i symulacja polowa generatora o zmiennej częstotliwości. Zastosowanie w autonomicznych systemach elektroenergetycznych = Conception and field simulations of a variable frequency generator. Application for autonomous power generation system
PublikacjaStreszczenie angielskie: This paper covers a conception and simulation results for a brushless synchronous generator working with variable speed in an autonomous energy generation system (e.g. airplane power grid, hybrid vehicle, micro-CHP). The papers has two parts: presentation of the generator conception used in modern autonomous energy generation systems, and simulation results using filed model elaborated in Flux2D software....
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Shear fracture of longitudinally reinforced concrete beams under bending using Digital Image Correlation and FE simulations with concrete micro-structure based on X-ray micro-computed tomography images
PublikacjaThe paper presents experimental and numerical investigations of the shear fracture in rectangular concrete beams longitudinally reinforced with steel or basalt bar under quasi-static three point bending. Shear fracture process zone formation and development on the surface of beams was investigated by Digital Image Correlation (DIC) whereas thorough analyses of 3D material micro-structure, air voids, width and curvature of shear...
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Simulations of high-pressure fluid flow in a pre-cracked rock specimen composed of densely packed bonded spheres using a 3D CFD model and simplified 2D coupled CFD-DEM approach
PublikacjaW artykule zastosowano dwa różne podejścia do opisu jednofazowego przepływu płynu w wstępnie spękanej próbce skały o niskiej porowatości pod wysokim ciśnieniem. Głównym celem pracy było bezpośrednie porównanie rozkładu ciśnień, gęstości i prędkości płynów we wstępnie pękniętej próbce. Zachowanie próbki imitującej skałę zostało opisane przez gęsto upakowane połączone kohezją kulki z nakładającymi się na siebie elementami. Pierwsze...
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Three dimensional fluid equations from distribution function with discontinuity in velocity space
PublikacjaUkład równań typu hydrodynamicznego dla rozwarstwionego gazu w polu grawitacyjnym jest wyprowadzony z równania BKG przy użyciu metody kawałków ciągłej funkcji dystrybucji. Otrzymany układ równań uogólnia układ Naviera-Stokesa dla dowolnych liczb Knudsena.
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Didaktische simulationsmodelle fur E-learning in der IK-ausbildung.
PublikacjaPrzedstawiono dydaktyczne modele symulacyjne wykorzystywane w zdalnym kształceniu z zakresu informatyki i technik komunikacyjnych. Pokazano na przykładach zbudowanych symulatorów, w jaki sposób zrealizować lub dostosować modele symulacyjne do zdalnego nauczania. Opisano doświadczenia autorów w wykorzystaniu modeli symulacyjnych w zdalnym nauczaniu.
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublikacjaThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Sylwester Kaczmarek dr hab. inż.
OsobySylwester Kaczmarek ukończył studia w 1972 roku jako mgr inż. Elektroniki, a doktorat i habilitację uzyskał z technik komutacyjnych i inżynierii ruchu telekomunikacyjnego w 1981 i 1994 roku na Politechnice Gdańskiej. Jego zainteresowania badawcze ukierunkowane są na: sieci IP QoS, sieci GMPLS, sieci SDN, komutację, ruting QoS, inżynierię ruchu telekomunikacyjnego, usługi multimedialne i jakość usług. Aktualnie jego badania skupiają...
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Robert Bogdanowicz dr hab. inż.
OsobyRobert Bogdanowicz received his Ph.D. degree with honours in Electronics from the Gdansk University of Technology. He worked as a post-doc researcher in Ernst-Moritz-Arndt-Universität Greifswald Institut für Physik. He has initiated optical emission imaging of muti-magnetron pulsed plasma and contributed to the development of antibacterial implant coatings deposited by high-power impulse magnetron sputtering. He moved back to...
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Przemysław Krata dr hab. inż.
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Adolfo Poma
OsobyDr. Adolfo Poma (see my biosketch) is the group leader of the Multiscale Modelling of Complex Systems divison. In 2008, he got a MSc. degree in computational physics from the State University of Campinas (Brazil). Then he moved to Germany and under the supervision of Prof. Kurt Kremer (head of the polymer theory group, Max Planck Institute for Polymer Research) and Prof. Luigi Delle Site (Frei University of Berlin) got a PhD degree...
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Tadeusz Stolarski prof. dr hab. inż.
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Kamil Andrzej Rybacki mgr inż.
OsobyBorn on 23 October 1993 in Gdańsk. In 2017, I have received the M.Sc. Degree at the Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Poland. My main fields of interest include computer simulations of molecular systems, parallel computing in application to computational physics methods and development of various simulation software. Currently, my research is focused on the development of hybrid Molecular...
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Theoretical Principles of Nanotechnology 2022/2023
Kursy OnlineThis is the webpage for Theoretical Principles of Nanotechnology for (Nanostructures and computer simulations in material science)
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Karol Niklas dr hab. inż.
OsobyKarol NIKLAS jest profesorem Politechniki Gdańskiej (Wydział Inżynierii Mechanicznej i Okrętownictwa, Instytut Budowy Okrętów). Pracę dyplomową magisterską na kierunku "Budowy okrętów morskich" w specjalności "Budowa małych statków i jachtów" obronił w 2007 roku. W 2008 roku ukończył studia podyplomowe w specjalności "Nowoczesne Metody Symulacyjne w Technice" na Wydziale Fizyki i Matematyki Stosowanej. W 2014 roku obronił rozprawę...
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Spectroscopy Methods in Nanotechnology - laboratory 2022
Kursy OnlineCourse for 2nd degree Students of Nanotechnology, specialization Nanostructures and computer simulations in materials science, sem. 2.
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Spectroscopy Methods in Nanotechnology - laboratory 2023
Kursy OnlineCourse for 2nd degree Students of Nanotechnology, specialization Nanostructures and computer simulations in materials science, sem. 2.
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WRF-METEOPG: numerical weather forecast data for Poland - Days 22-28, Year 2021
Dane BadawczeWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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The reductivity of the transition metals - calculations
Dane BadawczeThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Introduction to quantum mechanics 2022/2023
Kursy OnlineIntroduction to quantum mechanics, kierunek: Nanotechnologia, specjalność: Nanostructures and computer simulations in material science, II stopień, semestr 1
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Dane BadawczeHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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High-resolution wind wave parameters in the area of the Gulf of Gdańsk during 21 extreme storms
Dane BadawczeThis dataset contains the results of wind-wave parameter modelling in the area of the Gulf of Gdańsk (Southern Baltic). For the simulations, a high resolution SWAN model was used. The dataset consists of the significant wave height, the direction of the wave approaching the shore and the wave period during 21 historical, extreme storms. The storms were...
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Diploma seminar - 2022
Kursy OnlineCourse "Diploma seminar" is dedicated for students of NT, Nanostructures and Computer Simulations in Material Sciences, MSc program, sem.4.