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Wyniki wyszukiwania dla: KOMPRESJA DYNAMIKI
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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublikacjaExascale 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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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublikacjaA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Parametric versus nonparametric modelling of dynamic susceptibility contrast enhanced MRI based data
PublikacjaDynamic tracking of a bolus of a paramagnetic agent (dynamic susceptibility contract - DSC) in MRI (magnetic resonance imaging) measurements is successfully used for assessment of the tissue perfusion and the other features and functions of the brain (i.e. cerebral blood flow - CBF, cerebral blood volume - CBV, mean transit time - MTT). The parametric and nonparametric approaches to the identification of MRI models are presented...
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Dynamic Re-Clustering Leach-Based (Dr-Leach) Protocol for Wireless Sensor Networks
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The dynamic performance analysis of the Micro-turbine's rotor supparted on slide and roling element bearings
PublikacjaThis article presents the results of investigations of dynamic characteristics of a small-dimension rotor with slide and rolling element bearings. The object of investigations was the rotor-bearing system designed for the ORC based low-power steam micro-turbine. The investigations were performed using MESWIR series programs, as well as commercial FEA software ABAQUS and MADYN 2000. The results of modal analysis of the micro-rotor...
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The dynamic of processes responsible for transformation of nitrogen compounds in hybrid wetlands systems in a temperate climate.
PublikacjaAnalizowano ilościowe i jakościowe przemiany związków azotu po poszczególnych stopniach oczyszczania w hybrydowych systemach hydrofitowych w Wiklinie i Sarbsku.
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Dynamic impedance measurements of the Direct Methanol Fuel Cell cathode at various operating temperatures
PublikacjaThis article discusses the application of impedance analysis for diagnosing the cathode of a direct methanol fuel cell at various operating temperatures. The Dynamic Electrochemical Impedance Spectroscopy technique coupled with a linear current scan was applied for this purpose. This technique allowed the observation of changes in the cathode's properties in the fuel cell operating under real working conditions. An equivalent model...
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Application of quartz crystal microbalance and dynamic impedance spectroscopy to the study of copper corrosion inhibitors
PublikacjaThe study investigates the application of Dynamic Electrochemical Impedance Spectroscopy (DEIS) and Electrochemical Quartz Crystal Microbalance (EQCM) techniques to examine the corrosion inhibition of copper by Benzotriazole and Sodium Folate in a 0.1 M NaCl solution. DEIS, an advanced version of Electrochemical Impedance Spectroscopy (EIS), allows for real-time monitoring of non-stationary electrochemical systems,...
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Modeling of wood frame structures with different insulation materials under damaging dynamic loading
PublikacjaWood frame buildings are very popular in regions that are exposed to different dynamic excitations, such as damaging earthquakes. Their seismic resistance is really important in order to prevent structural damages and human losses. This paper presents the results of advanced numerical investigation carried out using the FEM. Based on the models of wall panels, the numerical model of real structure of the wood frame building has...
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Dynamic analysis of temporary steel grandstand subjected to human-induced excitations due to jumping
PublikacjaSteel grandstands are structures that are frequently used during sport games and many other non-sporting events, such as festivals, music concerts, or even politicians rallies, with participation of a large number of attendees. Unfortunately, the presence of unexpected excessive dynamic loads due to unpredictable behaviour of spectators (e.g. synchronized harmonic jumping or swaying) may lead to...
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The Application of Dynamic Electrochemical Impedance Spectroscopy (DEIS) Technique in Corrosion and Corrosion Inhibition Studies
Publikacjaorrosion studies have attracted considerable interest in the areas of materials chemistry and industrial chemistry, as it affects the direct and indirect costs of industry, leading to huge economic setbacks due to the need for repair, maintenance, and even shutdowns due corrosion damage. This new volume is a comprehensive resource that presents new and up-to-date, theoretical, and experimental corrosion inhibition studies.
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Corrosion resistance evaluation of Al‐based alloys by means of dynamic electrochemical impedance spectroscopy
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Evaluation of corrosion inhibition of brass-118 in artificial seawater by benzotriazole using Dynamic EIS
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Burn depths evaluation based on active dynamic IR thermal imaging - A preliminary study
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Cable stayed bridge over Vistula river in Plock. Dynamic analysis and site test
PublikacjaBudowę mostu przez rzekę Wisłę w Płocku ukończono w 2006 roku. Główne przęsło o długości 375 m zaprojektowano jako stalową konstrukcję podwieszoną. W celu weryfikacji konstrukcji zbudowano przestrzenny model MES. Badano zachowanie się konstrukcji mostu pod wpływem statycznego i dynamicznego obciążenia. W dalszym etapie przeprowadzono badania in - situ weryfikujące analizy numeryczne oraz założenia projektowe. Na bazie modelu MES...
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Multicoil dynamic wireless power transfer topology with shared primary side compensation system
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Digital processing of pulse signal from light-to-frequency converter under dynamic condition
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Evaluation of corrosion inhibition of brass -118 in artificial seawater by benzotriazole using dynamic EIS
PublikacjaPrzedstawiono wyniki korozji mosiądzu 118 w sztucznej wodzie morskiej oraz efekt inhibicyjny benzotriazolu (BTA) przy użyciu nowoczesnej dynamicznej elektrochemicznej spektroskopii impedancyjnej (DEIS). metoda ta pozwala śledzić dynamikę procesu korozyjnego i efektu inhibicyjnego poprzez ocenę parametrów elektrycznych obwodu zastępczego. Chwilowe widma impedancyjne rejestrowane przez 10h wykazują iż ekspozycja przez okres kilku...
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Measurement of dynamic pulsations in bulk solid during silo discharging using ECT method
PublikacjaW pracy przedstawiono wyniki pomiarów pulsacji materiału sypkiego pomieroznych z zastosowaniem metody pomiarowej ECT. Analizę dynamicznych zmian koncetracji przperowadzono dla podstawowych(surowych) danych pomiarowych oraz danych zrekonstruowanych
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Investigation effect of benzotriazole on the corrosion of brass-MM55 alloy in artificial seawater by dynamic EIS
PublikacjaW pracy przedstawiono wyniki badań impedancyjnych otrzymanych podczas ekspozycji stopu MM55 w środowisku sztucznej wody morskiej. Wykazano ścisłą korelację charakterystyk impedancyjnych ze stężeniem benzotriazolu. Przedstawiono czasową ewolucję ochronnego efektu inhibicyjnego.
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Corrosion resistance evaluation of Al-based alloys by means of dynamic electrochemical impedance spectroscopy
PublikacjaW pracy przedstawiono wyniki badań stopów aluminium wykonane za pomocą dynamicznej elektrochemicznej spektroskopii. Na podstawie uzyskanych widm impedancyjnych zostały pokazane zmiany parametrów elektrycznego schematu zastępczego z potencjałem. Stwierdzono, że dodatek magnezu do badanego stopu obniża właściwości przeciwkorozyjne stopu.
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Oiled soil washing in dynamic conditions by micellar surfactants solutions and obtained effluents treatment
PublikacjaZbadano możliwość zastosowania micelarnych roztworów biosurfaktantu (JBR 425), surfaktantów syntetycznych (Rokanolu NL5, NL6, NL8) i ich mieszanin (Rokanol NL6 : JBR 425) do wymywania oleju syntetycznego z gruntu w procesie mycia gleby w warunkach dynamicznych. Micelarne roztwory Rokanolu NL6 oraz NL8 wykazały nieznacznie wyższą efektywność wymywania oleju z gruntu w porównaniu z efektywnością usuwania oleju przy pomocy roztworów...
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Earthquake-induced pounding between equal height buildings with substantially different dynamic properties
PublikacjaZderzenia pomiędzy konstrukcjami budowlanymi podczas trzęsień ziemi mogą prowadzić do znacznych uszkodzeń czy nawet całkowitego zniszczenia. Celem niniejszego artykuły jest analiza zderzeń pomiędzy budynkami o jednakowej wysokości i różnych parametrach dynamicznych. W artykule przedstawiono wyniki badań numerycznych przeprowadzonych na nieliniowych modelach dyskretnych o skupionych masach z wykorzystaniem nieliniowego modelu lepkosprężystego...
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Integrated geodetic and hydrographic measurements of the yacht port for nautical charts and dynamic spatial presentation
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Comparative analysis of positioning accuracy of Garmin Forerunner wearable GNSS receivers in dynamic testing
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Microstructural evolution of 6061 aluminium alloy subjected to static and dynamic compression at low temperature
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Approximation of Fractional Order Dynamic Systems Using Elman, GRU and LSTM Neural Networks
PublikacjaIn the paper, authors explore the possibility of using the recurrent neural networks (RNN) - Elman, GRU and LSTM - for an approximation of the solution of the fractional-orders differential equations. The RNN network parameters are estimated via optimisation with the second order L-BFGS algorithm. It is done based on data from four systems: simple first and second fractional order LTI systems, a system of fractional-order point...
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Numerical investigation on dynamic response of a steel lattice tower under various seismic events
PublikacjaThe present paper presents the results of the numerical study designed to investigate the soil-structure flexibility effects on modal parameters (i.e. fundamental frequencies) and time-history analysis response (represented by the top relative displacements) of a 46.8 m high steel lattice tower subjected to a number of ground motions including also one mining tremor. In addition to the fixed-base condition, three different soil...
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Simplified approach to assess the dynamic response of a container ship subjected to bow slamming load
PublikacjaSimplified approach to assess the dynamic response of a container ship subjected to the bow slamming load, resulting in a transient vibratory response, typically called a 'whip-ping', is presented. The accurate numerical modelling is very complex and involves cou-pling of the hydrodynamic and structural solution at every time step, leading to huge com-putational and workload cost. Thus, the one-way coupling methodology is adopted,...
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STUDY OF ARRAY OF MEMS INERTIAL MEASUREMENT UNITS UNDER QUASI-STATIONARY AND DYNAMIC CONDITIONS
PublikacjaA measurement system includes all components in a chain of hardware and software that leads from a measured variable to processed data. In that context, the type and quality of the sensors or measuring devices are critical to any measurement system. MEMS/IMU sensors lag behind leading technologies in this respect, but the MEMS/IMU performance rapidly changes while is relatively inexpensive. For this reason, the paper proposes...
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Numerical Evaluation of Dynamic Response of a Steel Structure Model under Various Seismic Excitations
PublikacjaThe present paper reports the results of the study, which was designed to perform a numerical evaluation of dynamic response of a single-storey steel structure model. The experimental model was previously subjected to a number of different earthquake ground motions during an extensive shaking table investigation. The analyzed structure model was considered as a 1-DOF system with lumped parameters, which were determined by conducting...
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Active dynamic thermography method for TRAM flap blood perfusion mapping in breast reconstruction
PublikacjaThis paper presents the new method of the transverse rectus abdominis musculocutaneous flap blood perfusion mapping based on the active dynamic thermography. The method is aimed at aiding a surgeon during breast reconstruction procedure. A pair of dTnorm and t90_10 parameters were used as parametric image descriptors of the flap blood perfusion. The method was tested on 38 patients that were subjected to breast reconstruction procedure....
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Comparison of properties of the new electro-mechanical model and circumferential model of the inductive-dynamic drive
PublikacjaThe article presents a new electromechanical model of inductive-dynamic drive. The model is implemented in two environments: Maxwell for analyzing electrodynamic phenomena including moving of the disc and Ansys which allows for stress analysis on the basis of the volume forces imported from Maxwell. Additionally, a model validation by comparing with the existing circumferential model was carried out.
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Implementation of high-precision computation capabilities into the open-source dynamic simulation framework YADE
PublikacjaThis paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation framework to be used in many new fields such as quantum mechanics. The implementation details and associated gains in the accuracy of the results are discussed. Besides the "standard" double (64 bits)...
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Ship weather routing optimization with dynamic constraints based on reliable synchronous roll prediction
PublikacjaShip routing process taking into account weather conditions is a constrained multi-objective optimization problem and it should consider various optimization criteria and constraints. Formulation of a stability-related, dynamic route optimization constraint is presented in this paper. One of the key objectives of a cross ocean sailing is finding a compromise between ship safety and economics of operation. This compromise should...
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Merton-type default risk and financial performance: the dynamic panel moderation of firm size
PublikacjaPurpose – The main purpose of this study is to evaluate the probability of default and examine the relationship between default risk and financial performance, with dynamic panel moderation of firm size. Design/methodology/approach – This study utilizes a total of 1,500 firm-year observations from 2013 to 2018 using dynamic panel data approach of generalized method of moments to test the relationship between default risk and financial...
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Dynamic mass measurement in checkweighers using a discrete time-variant low-pass filter
PublikacjaConveyor belt type checkweighers are complex mechanical systems consisting of a weighing sensor (strain gauge load cell, electrodynamically compensated load cell), packages (of different shapes, made of different materials) and a transport system (motors, gears, rollers). Disturbances generated by the vibrating parts of such a system are reflected in the signal power spectra in a form of strong spectral peaks, located usually in...
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DYNAMIC ANALYSIS OF HISTORIC RAILWAY BRIDGES IN POLAND IN THE CONTEXT OF ADJUSTING THEM TO PENDOLINO TRAINS
PublikacjaThe article presents the dynamic analysis of the historic railway bridge in Tczew as an example of the usefulness of such type of bridge for high-speed trains. The model of the bridge and the simulation of rolling stock passage was performed in SOFISTIK program. The scope of work includes experimental studies, the solution of the problem concerning the correct solution features dynamic model takes into account the dependencies...