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Search results for: computational fluid dynamics
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublicationPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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Detection of stress corrosion cracking dynamics by dynamic electrochemical impedance spectroscopy.
PublicationKlasyczne badania korozji naprężeniowej nie dają precyzyjnych informacji o dynamice takiego procesu korozyjnego. Nowa technika dynamicznej elektrochemicznej spektroskopii impedanyjnej, która została opracowana w Katedrze Elektrochemii, Korozji i Inżynierii Materiałowej stwarza takie możliwości. Fakt ten związany z zastosowaną metodologią analizy umożliwiającą selektywną analizą czasowo-częstotliwościową danych pomiarowych.Praca...
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Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublicationAmfoterycyna B jest antybiotykiem używanym w leczeniu układowych infekcji grzybowych. Jej mechanizm działania polega na tworzeniu kanałów wewnątrz błon lipidowych. W przedstawianej pracy publikowane są wyniki symulacji przeprowadzonej dynamiką molekularną monomerycznej i dimerycznej formy antybiotyku wewnątrz błony lipidowej zbudowanej z cząsteczek DMPC. Wyniki te wskazują, że powinowactwo cząsteczek amfoterycyny wewnątrz dimeru...
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublicationW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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SimMechanics package - some effective tool for pedagogical exercises in multibody dynamics.
PublicationW pracy skoncentrowano się na poszukiwaniach narzędzia przydatnego w procesie nauczania dynamiki układów wielomasowch. Proces ten, z natury dwuetapowy, wymaga aby klasyczne wykłady dla studentów poszerzyć o ćwiczenia komputerowe, pozwalające na samodzielne modelowanie wybranych układów. Wymaga to zastosowania oprogramowania łatwego do nauki i wykorzystania, w tym pozwalającego na szybkie modelowanie prostych mechanizmów i umożliwiającego...
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Ultrashort Opposite Directed Pulses Dynamics with Kerr Effect and Polarization Account
PublicationWe present the application of projection operator methods to solving the problem of the propagation and interaction of short optical pulses of different polarizations and directions in a nonlinear dispersive medium. We restrict ourselves by the caseof one-dimensional theory, taking into account material dispersion and Kerr nonlinearity. The construction of operators is delivered in two variants: for the Cauchy problem and for the...
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Investigation of influence of space mopdes interaction on nonlinear dynamics of sound beams
PublicationOperatory rzutu na mody są zdefiniowane w dynamice płynów trójwymiarowych. Zostały wyprowadzone równania ewolucyjne. Rezultaty obliczeń numerycznych przedstawione.
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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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Identification of Kinematic Excitation Function by the Modal Coordinates Estimation of the System's Dynamics
PublicationThe paper presents a method of the kinematic excitation courses’ identification in excitation points, based on the car road test acceleration at different measurement points. For the purpose of the laboratory fatigue life investigation of contemporary complex structures (e.g. cars bodies) and components of these structures (i.e. cars roofs), only a few first vibration modes are usually taken into account. During real life tests...
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A review of emotion recognition methods based on keystroke dynamics and mouse movements
PublicationThe paper describes the approach based on using standard input devices, such as keyboard and mouse, as sources of data for the recognition of users’ emotional states. A number of systems applying this idea have been presented focusing on three categories of research problems, i.e. collecting and labeling training data, extracting features and training classifiers of emotions. Moreover the advantages and examples of combining standard...
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Network Approach to Increments of RR-intervals for Visualization of Dynamics of Cardiac Regulation
PublicationThe transition network for RR -increments is pre- sented in a directed and weighted graph, with vertices represent- ing RR -increments and edges corresponding to the order in a sequence of increments. The adjacency matrix and the transition matrix of this network provide a graphical tool which could be useful in the assessment of cardiac regulation. As an example, the method is applied in detecting differences between diurnal activity...
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Quadratic stochastic operators as a tool in modelling the dynamics of a distribution of a population trait
PublicationQuadratic stochastic operators can exhibit a wide variety of asymptotic behaviours and these have been introduced and studied recently. In the present work we discuss biological interpretations that can be attributed to them. We also propose a computer simulation method to illustrate the behaviour of iterates of quadratic stochastic operators.
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Nonlinear Modeling in Time Domain Numerical Analysis of Stringed Instrument Dynamics
PublicationMusical instruments are very various in terms of sound quality with their timbre shaped by materials and geometry. Materials' impact is commonly treated as dominant one by musicians, while it is unclear whether it is true or not. The research proposed in the study focuses on determining influence of both these factors on sound quality based on their impact on harmonic composition. Numerical approach has been chosen to allowed independent...
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Mathematical Modeling of Ice Dynamics as a Decision Support Tool in River Engineering
PublicationThe prediction of winter flooding is a complicated task since it is affected by many meteorological and hydraulic factors. Typically, information on river ice conditions is based on historical observations, which are usually incomplete. Recently, data have been supplemented by information extracted from satellite images. All the above mentioned factors provide a good background of the characteristics of ice processes, but are not...
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Experimental and Numerical Study on Dynamics of Two Footbridges with Different Shapes of Girders
PublicationThe paper presents the experimental and numerical results of the dynamic system identification and verification of the behavior of two footbridges in Poland. The experimental part of the study involved vibration testing under different scenarios of human-induced load, impulse load, and excitations induced by vibration exciter. Based on the results obtained, the identification of dynamic parameters of the footbridges was performed...
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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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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublicationThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Modeling of heat and fluid flow in granular layers using high-order compact schemes and volume penalization method
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Fast dynamics in the optical storage with Langmuira-Blodgett films of a diazocrown ether molecule
PublicationMolekuły z resztą azobenzenu badano z punktu widzenia licznych aplikacji wykorzystujących cykle fotoizomeryzacji trans-cis-trans, wiodących do uporządkowania cząsteczek, a nawet do transportu masy w mikroskali. Ważnym ograniczeniem dla tych materiałów jest powolna dynamika procesu porządkowania, wymagającego molekularnych przekształceń. W tej pracy informujemy o filmach Langmuira-Blodgett (LB) pochodnej eteru azokoronowego (29-membered...
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Femtosecond studies of the excited-state dynamics of ester-alkyloxy substituted zinc phthalocyanines
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2D numerical simulation of tear film dynamics: Effects of shear-thinning properties
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Molecular dynamics study of amyloid formation of two Abl-SH3 domain peptides
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Room‐Temperature Multiferroicity and Magnetization Dynamics in Fe/BTO/LSMO Tunnel Junction
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The ice phenomena dynamics of small anthropogenic water bodies in the Silesian Upland, Poland
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Team dynamics in emergency surgery teams: results from a first international survey
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Bistability in a One-Dimensional Model of a TwoPredators-One-Prey Population Dynamics System
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Dynamics control of powered hydraulic roof supports in the underground longwall mining complex
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Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Kinetics of spinodal decomposition in the Ising model with dynamic lattice liquid (DLL) dynamics
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Some remarks about numerical stability in nonlinear dynamics on the basic of truss structures.
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Molecular Dynamics study of short and medium range order in modified BGO glasses.
PublicationArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychniemodyfikowanych i modyfikowanych szkieł BGO o różnych stechiometriach. Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano z innymi dostępnymi danymi literaturowymi.
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Improving Control Dynamics of PMSM Drive by Estimating Zero-Delay Current Value
PublicationDynamic performance of current control loop still remains crucial for position-, speed-, and torque-controlled drives. In the study, a current loop solution has been designed for field oriented control of permanent magnet synchronous motors (PMSM). It enhances typical PI controller with an estimator of zero-delay current (ZDC) value. The ZDC estimation allows for selecting substantially higher controller gain. It reduces control...
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublicationWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
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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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Dynamics based on six-field theory of shells in the context of energy-conserving scheme
PublicationPraca dotyczy zaproponowanego algorytmu zachowującego energię w całkowaniu równań ruchu powłok sprężystych sformułowanych w ramach teorii sześcioparametrowej. Zawiera podstawowe założenia konieczne do formułowania schematów i podstawowe testy numeryczne. Aproksymacja przestrzenna zagadnienia oparta jest o Metodę Elementów Skończonych zaś aproksymacja w czasie wykorzystuje regułę punktu środkowego. Przykłady analizy dynamicznej...
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The dynamics of the total outputs of Japanese information and communication technology sectors: A further study
PublicationThe purpose of this study is to continue the previous studies which discussed the impacts of the changes of final demands on the total outputs of the Information and Communication Technology (ICT) sectors of the specific country. More specifically, this study aims to conduct a deeper analysis regarding these impacts. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one...
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublicationSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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Assessment of flexural beam behaviour theories used for dynamics and wave propagation problems
PublicationW pracy przedstawiono i porównano teorie belek zginanych począwszych od teorii elementarnych, aż do teorii wyższych rzędów. Przedstawiono krzywe dyspersi dla poszczególnych teorii i na ich podstawione oszacowano zakres stosowalności danej teorii.
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Experimental Study on Dynamics of Wooden House Wall Panels with Different Thermal Isolation
PublicationWood frame buildings are very popular in regions that are exposed to different dynamic excitations including earthquakes. Therefore, their seismic resistance is really important in order to prevent structural damages and human losses. The aim of the present paper is to show the results of experimental tests focused on the dynamic response of wall panels of a wooden frame building with thermal isolation made of mineral wool and...
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Study of the Flow Dynamics of Surface Water Masses in the Area of the Coastal Gulf of Gdansk
PublicationThe paper describes two methods of predicting the movement of small objects with surface water masses. One of the methods uses graph theory to describe the motion of water masses in port docks. The results of this study were compared to a simulation using the hydrodynamic numerical model M3D. The results obtained in a virtual environment were related to the experiments in the real world. In the coastal area of the Gulf of Gdansk,...
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A new procedure for the determination of distillation temperature distribution of high-boiling petroleum products and fractions
PublicationThe distribution of distillation temperatures of liquid and semi-fluid products, including petroleum fractions and products, is an important process and practical parameter. It provides information on properties of crude oil and content of particular fractions, classified on the basis of their boiling points, as well as the optimum conditions of atmospheric or vacuum distillation. At present, the distribution of distillation temperatures...