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Wyniki wyszukiwania dla: Dynamics of metal structures
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Double ZIF-L structures with exceptional CO2 capacity
PublikacjaCarbon dioxide emission is an emerging problem nowadays and new methods are designed for its control. In this article, a report on the formation of zeolitic imidazole framework with an apparent double leaf-like morphology DZIF-L is given. The special structure of the materials prevents from aggregation of the particles providing remarkable CO2 capacity. At 0.1 MPa the CO2 uptake was 2.99 ± 0.06 mmol/g. The capacity of synthesized...
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Experimental and numerical investigations of ultimate strength of degradated structures
PublikacjaThe presented work investigates the corrosion influence on the structural behaviour of structural elements. Nine welded large-scale stiffened plates, and 30 standard small specimens have been subjected to the accelerated marine immersed conditions. After corrosion testing, the specimens have been accurately measured in terms of surface characteristics. The coupon specimens were furtherly subjected to tensile loading to develop...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Reduced-Cost Design Optimization of High-Frequency Structures Using Adaptive Jacobian Updates
PublikacjaElectromagnetic (EM) analysis is the primary tool utilized in the design of high-frequency structures. In vast majority of cases, simpler models (e.g., equivalent networks or analytical ones) are either not available or lack accuracy: they can only be used to yield initial designs that need to be further tuned. Consequently, EM-driven adjustment of geometry and/or material parameters of microwave and antenna components is a necessary...
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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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Uptake, accumulation, and translocation of Zn, Cu, Pb, Cd, Ni, and Cr by P. australis seedlings in an urban dredged sediment mesocosm: impact of seedling origin and initial trace metal content
PublikacjaThe study presents results from 6 months of phytoremediation of sediments dredged from three urban retention tanks carried out in a mesocosm setup with the use of P. australis. Two kinds of P. australis seedlings were considered: seedlings originating from natural (uncontaminated - Suncont) and anthropogenically changed environments (contaminated – Scont); this distinction was reflected in the baseline concentrations of trace metals...
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Quasi-Global Optimization of Antenna Structures Using Principal Components and Affine Subspace-Spanned Surrogates
PublikacjaParametric optimization is a mandatory step in the design of contemporary antenna structures. Conceptual development can only provide rough initial designs that have to be further tuned, often extensively. Given the topological complexity of modern antennas, the design closure necessarily involves full-wave electromagnetic (EM) simulations and—in many cases—global search procedures. Both factors make antenna optimization a computationally...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublikacjaIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
PublikacjaThe synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3,I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one,C22H16O3,II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H---O and O—H---O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated...
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Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors
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Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
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Order-Disorder Transition in 2D Conserved Spin System with Cooperative Dynamics
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Baseline chromogranin A and its dynamics are prognostic markers in gastroenteropancreatic neuroendocrine tumors
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Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulatorFe2SiO4spinel
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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublikacjaW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...
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The Dynamics of Party System in India: A Comparative Study of National and Regional Parties
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Global dynamics in a stage-structured discrete-time population model with harvesting
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field
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Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Weakly nonlinear dynamics of short acoustic waves in exponentially stratified gas
PublikacjaRozpatruje się dynamika krótkich (w porównywaniu z charakterystyczną skalą zmiany gęstości gazu atmosferycznego) fal akustycznych. Wyprowadzone nowe równanie ewolucyjne, które uwzględnia dyspersję i nieliniowy charakter propagacji tych fal. Porównuje sie liniowa i nieliniowa dynamika. Ilustracje propagacji, numeryczne wyliczione na podstawie nowych wzorów, są przedstawione. Indexed and abstracted (from vol. 32(1) 2007) in Science...
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Chapter 6 : Non-intrusive measurement techniques in bubble dynamics investigation
PublikacjaPrzedstawiono wyniki badań dynamiki pęcherzyków parowych i gazowych przy użyciu nieinwazyjnych metod optycznych i akustycznych.
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Detection of stress corrosion cracking dynamics by dynamic electrochemical impedance spectroscopy
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Local dynamics of fluids and dielectrics as the foundation of signal-carrying wave properties
PublikacjaThis paper develops an original approach to fundamental problems of classical linear acoustics and electromagnetics, proving a crucial role of doubly-dynamic local properties of a propagation medium in supporting wave-like fields able to carry information signals. The proof is composed of two steps concerning, subsequently, fluid acoustics and dielectric electromagnetics. The first step consists in complementing a common, practically...
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Network Approach to Increments of RR-intervals for Visualization of Dynamics of Cardiac Regulation
PublikacjaThe 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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Ultrashort Opposite Directed Pulses Dynamics with Kerr Effect and Polarization Account
PublikacjaWe 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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Mathematical Modeling of Ice Dynamics as a Decision Support Tool in River Engineering
PublikacjaThe 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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Dynamics of mechanical model of implant-tissue system in ventral hernia repair
PublikacjaThe paper deals with a finite element modelling of implants in the problem of ventral hernia repair. The synthetic mesh implanted in the abdomen during surgery is here modelled as a membrane structure. Thesystem undergoes the internal abdominal pressure that occurs during the postoperative cough, the load identified in the literature as the main cause of the connection failure and hernia recurrence. The model can be used to estimate...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe 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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Studies of Nonlinear Sound Dynamics in Fluids Based on the Caloric Equation of State
PublikacjaThe sound speed and parameters of nonlinearity B/A, C/A in a fluid are expressed in terms of coefficients in the Taylor series expansion of an excess internal energy, in powers of excess pressure and density. That allows to conclude about features of the sound propagation in fluids, the internal energy of which is known as a function of pressure and density. The sound speed and parameters of nonlinearity in the mixture consisting...
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Nonlinear Modeling in Time Domain Numerical Analysis of Stringed Instrument Dynamics
PublikacjaMusical 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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Nitrogen Cycling Dynamics: Investigating Volatilization and its Interplay with N2 Fixation
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublikacjaPraca 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.
PublikacjaKlasyczne 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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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublikacjaW 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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Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublikacjaAmfoterycyna 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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Investigation of influence of space mopdes interaction on nonlinear dynamics of sound beams
PublikacjaOperatory rzutu na mody są zdefiniowane w dynamice płynów trójwymiarowych. Zostały wyprowadzone równania ewolucyjne. Rezultaty obliczeń numerycznych przedstawione.
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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublikacjaPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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SimMechanics package - some effective tool for pedagogical exercises in multibody dynamics.
PublikacjaW 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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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-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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Quadratic stochastic operators as a tool in modelling the dynamics of a distribution of a population trait
PublikacjaQuadratic 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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A review of emotion recognition methods based on keystroke dynamics and mouse movements
PublikacjaThe 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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Expedited Acquisition of Database Designs for Reduced-Cost Performance-Driven Modeling and Rapid Dimension Scaling of Antenna Structures
PublikacjaFast replacement models have been playing an increasing role in high-frequency electronics, including the design of antenna structures. Their role is to improve computational efficiency of the procedures that normally entail large numbers of expensive full-wave electromagnetic (EM) simulations, e.g., parametric optimization or uncertainty quantification. Recently introduced performance-driven modeling methods, such as the nested...
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Application of hybrid finite-difference mode-matching method to analysis of structures loaded with axially-symmetrical posts
PublikacjaW artykule przedstawiono nową metodę hybrydową do analizy układów falowodowych zawierających dowolne konfiguracje obiektów osiowo-symetrycznych. Metoda oparta jest na połączeniu metody różnic skończonych, metody dopasowania rodzajów oraz iteracyjnej procedury rozpraszania. W pracy przedstawiono badania zbieżności metody. Uzyskane wyniki numeryczne porównano z wynikami odniesienia. Duża zgodność wyników potwierdziła poprawność opracowanego...
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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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3-D finite-difference time-domain modelling of ground penetrating radar for identification of rebars in complex reinforced concrete structures
PublikacjaThis paper presents numerical and experimental investigations to identify reinforcing bars using the ground penetrating radar (GPR) method. A novel element of the paper is the inspection of different arrangements of reinforcement bars. Two particular problems, i.e. detection of few adjacent transverse bars and detection of a longitudinal bar located over or under transverse reinforcement, have been raised. An attention was also...
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BET specific surface area measurements of silica-coated bismuth oxide (Bi2O3)/gadolinium oxide (Gd2O3) core-shell structures
Dane BadawczeThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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Keikinzoku Yosetsu/Journal of Light Metal Welding and Construction
Czasopisma -
Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...