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Search results for: MONTE CARLO SIMULATIONS
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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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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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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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The dataset of simulations for optimal and non-optimal rotating receiver angles of multicoil dynamic wireless power transfer system
Open Research DataThe 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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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publicationw 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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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-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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Przemysław Krata dr hab. inż.
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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
PublicationAmino 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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Arterial stiffness and atherosclerosis in systemic lupus erythematosus patients
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Hydraulic fracturing process in rocks – small-scale simulations with a novel fully coupled DEM/CFD-based thermo-hydro-mechanical approach
PublicationW 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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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
PublicationThe 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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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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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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Maximum transportation growth in energy and solute particles in Prandtl martial across a vertical 3D-heated surface: Simulations achieved using by finite element approach
PublicationThe 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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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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Crack Resistance of Asphalt Concrete Subjected to Environmental Factors
PublicationThe paper presents an analysis of the influence of environmental factors on the cracking susceptibility of asphalt concrete resulting in a change in the durability of asphalt pavement. In order to assess the phenomenon, laboratory tests were carried out taking into account the destructive effects of moisture, freeze-thaw cycle and long-term ageing. The influence of both factors occurring simultaneously was also verified. Due to...
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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
PublicationThe 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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Tadeusz Stolarski prof. dr hab. inż.
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Prevalence of polycystic ovary syndrome in European countries and USA: A systematic review and meta-analysis
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Vitamin and Carotenoid Intake and Outcomes of In Vitro Fertilization in Women Referring to an Italian Fertility Service: A Cross-Sectional Analysis of a Prospective Cohort Study
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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
PublicationW 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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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
PublicationStreszczenie 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
PublicationThe 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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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.
PublicationThe 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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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe 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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Muon spin rotation/relaxation measurements of the noncentrosymmetric superconductorMg10Ir19B16
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Three dimensional fluid equations from distribution function with discontinuity in velocity space
PublicationUkład 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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Wykład „The future of wind energy”
EventsCentrum Morskiej Energetyki Wiatrowej PG oraz Związek Uczelni Fahrenheita serdecznie zapraszają na wykład otwarty pt. “The future of wind beyond economic competitiveness”, ktory wygłosi prof. Carlo Bottasso.
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Karol Niklas dr inż.
PeopleKarol NIKLAS is an Assistant Professor and Researcher at The Faculty of Mechanical Engineering and Ship Technology, Gdansk University of Technology (GUT), Poland. Awarded a Master of Science degree (Naval Architect, specialty: Design of vessels and yachts) by GUT in 2007. Postgraduate study in 'Novel Simulation Methods in Engineering' at the Faculty of Applied Physics and Mathematics in 2008. In 2014 awarded a PhD degree by GUT...
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Theoretical Principles of Nanotechnology 2022/2023
e-Learning CoursesThis is the webpage for Theoretical Principles of Nanotechnology for (Nanostructures and computer simulations in material science)
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Spectroscopy Methods in Nanotechnology - laboratory 2022
e-Learning CoursesCourse 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
e-Learning CoursesCourse for 2nd degree Students of Nanotechnology, specialization Nanostructures and computer simulations in materials science, sem. 2.
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Possible effects of the 1984 St. Clair River ice jam on bed changes
PublicationThis study examines the possible effect of the record ice jam of 1984 in the St. Clair River on river bed changes and conveyance. Numerical simulations were made to examine the flow and bed shear stresses during the jam formation and release periods. Simulation results indicate that the ice jam in the river did not cause a significant increase in bed shear stress compared to pre- and post-jam open water conditions. The insignificant...
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Karol Flisikowski dr inż.
PeopleKarol Flisikowski works as Associate Professor at the Department of Statistics and Econometrics, Faculty of Management and Economics, Gdansk University of Technology. He is responsible for teaching descriptive and mathematical statistics (in Polish and English), as well as scientific research in the field of social statistics. He has been a participant in many national and international conferences, where he has presented the results...
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Jakub Czubek mgr inż.
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Introduction to quantum mechanics 2022/2023
e-Learning CoursesIntroduction to quantum mechanics, kierunek: Nanotechnologia, specjalność: Nanostructures and computer simulations in material science, II stopień, semestr 1
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Ship weather routing featuring w-MOEA/D and uncertainty handling
PublicationThe paper presents a new version of evolutionary multi-objective weather routing (WR) for ships taking into account uncertainties of weather forecasts in route optimization. The method applies authors’ w-MOEA/D algorithm: MOEA/D framework incorporating Decision Maker’s (DM) preferences by means of w-dominance relation. Owing to this, DM preferences are taken into account throughout optimization, allowing the process to focus on...
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Diploma seminar - 2022
e-Learning CoursesCourse "Diploma seminar" is dedicated for students of NT, Nanostructures and Computer Simulations in Material Sciences, MSc program, sem.4.
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Diploma seminar - 2023
e-Learning CoursesCourse "Diploma seminar" is dedicated for students of NT, Nanostructures and Computer Simulations in Material Sciences, MSc program, sem.4.
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Human Gb3/CD77 synthase produces P1 glycotope-capped N-glycans, which mediate Shiga toxin 1 but not Shiga toxin 2 cell entry
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WRF forecasting data of severe weather event in Central Europe on 11 August 2017
Open Research DataThis dataset is related to the forecasting of weather conditions in Central Europe on 11 August 2017. During that day, the severe and devastating weather phenomenon (derecho) occurred in Poland. The simulations were carried out using the Weather Research and Forecasting (WRF) model version 4.2.1 with the initial and boundary conditions from the Global...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on pressure levels as initial conditions
Open Research DataThis 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 initial and boundary conditions from ERA5 on pressure levels. Simulation was performed for two starting hours: at 00:00 and...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GFS data as initial conditions
Open Research DataThis 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 initial and boundary conditions from Global Forecast System (GFS). Simulation was performed for two starting hours: at 00:00...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GDAS data as initial conditions
Open Research DataThis 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 initial and boundary conditions from Global Data Assimilation System (GDAS). Simulation was performed for two starting hours:...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ECMWF data as initial conditions
Open Research DataThis 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 initial and boundary conditions from European Centre for Medium-Range Weather Forecasts (ECMWF). Simulation was performed...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on model levels as initial conditions
Open Research DataThis 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 initial and boundary conditions from ERA5 on model levels. Simulation was performed for two starting hours: at 00:00 and 12:00...
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Spectroscopy Methods in Nanotechnology 2023
e-Learning CoursesCourse for 2nd degree Students of Nanotechnology, specialization Nanostructures and computer simulations in materials science, sem. 2. The aim of the course is to discuss the basic theoretical and practical issues of spectroscopy and presentation of the various types of spectroscopic methods and ways to interpret spectra, with particular attention paid to the possibility of their use in the study of nanostructured systems.