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Search results for: DYNAMIKA ZJAWISK
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Electrochemical Evaluation of Sustainable Corrosion Inhibitors via Dynamic Electrochemical Impedance Spectroscopy
PublicationFinding suitable measurement methods for the effective management of electrochemical problems is of paramount importance, particularly for improving efficiency in corrosion protection. The need for accurate measurement techniques specific to nonstationary conditions has long been recognized, and promising approaches have emerged. This chapter introduces dynamic electrochemical impedance spectroscopy as a novel advancement in electrochemistry...
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On dynamic modeling of piezomagnetic/flexomagnetic microstructures based on Lord–Shulman thermoelastic model
PublicationWe study a time-dependent thermoelastic coupling within free vibrations of piezomagnetic (PM) microbeams considering the flexomagnetic (FM) phenomenon. The flexomagneticity relates to a magnetic field with a gradient of strains. Here, we use the generalized thermoelasticity theory of Lord–Shulman to analyze the interaction between elastic deformation and thermal conductivity. The uniform magnetic field is permeated in line with...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublicationThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Static and Dynamic Mechanical Properties of 3D Printed ABS as a Function of Raster Angle
PublicationDue to the rapid growth of 3D printing popularity, including fused deposition modeling (FDM), as one of the most common technologies, the proper understanding of the process and influence of its parameters on resulting products is crucial for its development. One of the most crucial parameters of FDM printing is the raster angle and mutual arrangement of the following filament layers. Presented research work aims to evaluate different...
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The Design Development of the Sliding Table Saw Towards Improving Its Dynamic Properties
PublicationCutting wood with circular saws is a popular machining operation in the woodworking and furniture industries. In the latter sliding table saws (panel saws) are commonly used for cutting of medium density fiberboards (MDF), high density fiberboards (HDF), laminate veneer lumber (LVL), plywood and chipboards of different structures. The most demanded requirements for machine tools are accuracy and precision, which mainly depend on...
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Dynamic simulation as a tool for evaluation of the nitrogen removal capabilities at the "Gdańsk-Wschód" WWTP
PublicationCelem badań było przedstawienie możliwości zastosowania złożonego modelu biokinetycznych ASM2d do symulacji procesu usuwania azotu w oczyszczalni ścieków ''Wschód'' w Gdańsku. Szybkość procesów nitryfikacji i denitryfikacji została wyznaczona w warunkach laboratoryjnych za pomocą tzw. testów zlewkowych. Wyniki tych badań zostały wykorzystane do kalibracji modelu, w trakcie której zmieniano wartości tylko 5 parametrów kinetycznych....
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Dynamic control of the receiving beam horizontal cross-section in the side scan sonar
PublicationW skonstruowanych przed kilkunastu laty a obecnie modernizowanych sonarach bocznych jako jeden z zabiegów modernizacyjnych wprowadzono dynamiczną regulację kąta rozwarcia odbiorczej charakterystyki kierunkowej w przekroju horyzontalnym. Regulacja taka zapewnia quasi-stałą rozdzielczość liniową sonaru (zamiast stałej rozdzielczości kątowej) przy odbiorze sygnałów echa ze wzrastających odległości od wykrywanych celów. W efekcie tego...
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Comparison of corrosion resistance of al-alloys by means of dynamic electrochemical impedance spectroscopy
PublicationPrzeprowadzono badania metodą dynamicznej elektrochemicznej spektroskopii impedancyjne stopów 1100 i 5162. Zaproponowano zastępcze modele elektryczne opisujące zachowanie się stopów w warunkach ekspozycji w roztworach zawierających wysokie stężenie jonów chlorkowych. Wyznaczono zmiany podstawowych parametrów elektrycznych układów zastępczych od potencjału. Stwierdzono wyższą podatność na korozję stopu 5162 w porównaniu ze stopem...
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Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos
PublicationW artykule przedstawiono wyniki dynamicznej analizy wyboczeniowej cienkościennych silosów metalowych o przekroju kołowym. Analizy MES wykonano dla wstępnych imperfekcji geometrycznych o różnym kształcie i amplitudzie. Wyniki analizy dynamicznej porównano z analizami statycznymi.
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań część 1. badania eksperymentalne
PublicationStreszczenie: W artykule przedstawiono przebieg i wyniki eksperymentalnej analizy modalnej konstrukcji stanowiska do badania wirników małogabarytowych, które miały w drugiej części pracy posłużyć do weryfikacji stworzonego modelu symulacyjnego. Wymuszeniem były dwa wzbudniki drgań, modułem akwizycji danych był SCADAS Mobile, a środowiskiem, w którym pracowano był Test.Lab 11 B. Obiekt badań podwieszono na elastycznych linach by...
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań. cz. II badania symulacyjne
Publicationstreszczenie: celem niniejszego artykułu było przedstawienie eksperymentalnej i symulacyjnej analizy modalnej stanowiska vibstand. w pracy przedstawiono dokładne wyniki badań symulacyjnych oraz skrótowo wyniki badań eksperymentalnych w celu porównania wyników. dokładne wyniki badań eksperymentalnych przedstawione zostały w części pierwszej artykułu (analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników...
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań. cz. I. badania eksperymentalne.
Publicationstreszczenie: w artykule przedstawiono przebieg i wyniki eksperymentalnej analizy modalnej konstrukcji stanowiska do badania wirników małogabarytowych, które miały w drugiej części pracy posłużyć do weryfikacji stworzonego modelu symulacyjnego. wymuszeniem były dwa wzbudniki drgań, modułem akwizycji danych był scadas mobile, a środowiskiem, w którym pracowano był test.lab 11 b. obiekt badań podwieszono na elastycznych linach by...
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Ocena i predykcja dynamiki epidemii COVID-19 na podstawie obecności wirusa SARS-CoV-2 w ściekach
PublicationCOVID-19 - wywołany przez wirusa SARS-CoV-2, prowadzący m.in. do ostrej niewydolności oddechowej, spowodował kryzys w służbie zdrowia i istotne implikacje społeczno-gospodarcze. Główną drogą przenoszenia SARS-CoV-2 jest droga kropelkowa, czyli aerozole z dróg oddechowych, generowane przez kaszel, kichanie i mówienie. Zakażenie SARS-CoV-2 może nie tylko wpływać na układ oddechowy, powodując gorączkę, kaszel, wyciek z nosa, duszność...
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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
PublicationA 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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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-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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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of 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 is not very different from bulk water. The local values of...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublicationThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular 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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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Orientational Order and Dynamics of Nematic Multipodes Based on Carbosilazane Cores Using Optical and Dielectric Spectroscopy
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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On dynamics of flexible branched shell structures undergoing large overall motion using finite elements
PublicationZaprezentowano autorski algorytm do analizy dynamicznej powłok sprężystych oparty na niejawnym schemacie Newmarka. Rozważania dotyczą całkowania po czasie dynamicznych równań ruchu sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Opracowanie zawiera pewne elementy analizy statycznej, poprzedzającej badania dynamiczne. Przykłady numeryczne prezentują zastosowanie algorytmu stanowią podstawową część pracy.
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublicationThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublicationA 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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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated 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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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn 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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Adaptive Dynamical Systems Modelling of Transformational Organizational Change: with Focus on Organizational Culture and Organizational Learning
PublicationTransformative Organizational Change becomes more and more significant both practically and academically, especially in the context of organizational culture and learning. However computational modeling and a formalization of organizational change and learning processes are still largely unexplored. This paper aims to provide an adaptive network model of transformative organizational change and translate a selection of organizational...
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Adaptive Dynamical Systems Modelling of Transformational Organizational Change with Focus on Organizational Culture and Organizational Learning
PublicationTransformative Organizational Change becomes more and more significant both practically and academically, especially in the context of organizational culture and learning. However computational modeling and a formalization of organizational change and learning processes are still largely unexplored. This paper aims to provide an adaptive network model of transformative organizational change and translate a selection of organizational...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding 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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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn 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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Firing map for periodically and almost-periodically driven integrate-and-fire models: a dynamical systems approach
PublicationWe consider the Leaky Integrate-and-Fire and Perfect Integrator models of neuron’s dynamics with the input function being periodic and almost-periodic (in the sense of Stepanov). In particular we analyze properties and dynamics of the so-called firing map, which iterations give timings of consecutive spikes of a neuron. In case of a periodic input function we provide a detailed description of the sequence of interspike-intervals,...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe 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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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublicationThe 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
PublicationExascale 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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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublicationA 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
PublicationThe 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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Wymiar Sprawiedliwości na rzecz jakościowego rozwoju przedsiębiorczości
PublicationW rozdziale postawiono tezę, że nowoczesne sądownictwo przyczyni się do wzrostu jakościowego nie tylko samego zjawiska przedsiębiorczości, ale także funkcjonowania przedsiębiorców w kraju oraz na rynku wspólnotowym. Sformułowano cechy sądu odpowiedzialnego, sądu który integruje, nie stoi z boku dokonujących się zmian, wreszcie sądu będącego integratorem zachodzących zjawisk społecznych. Ważnym zadaniem sądu jest propagowanie koncyliacyjnych...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Path planning algorithm for ship collisions avoidance in environment with changing strategy of dynamic obstacles
PublicationIn this paper a path planning algorithm for the ship collision avoidance is presented. Tested algorithm is used to determine close to optimal ship paths taking into account changing strategy of dynamic obstacles. For this purpose a path planning problem is defined. A specific structure of the individual path and fitness function is presented. Principle of operation of evolutionary algorithm and based on it dedicated application...
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Modal properties identification of a novel sandwich footbridge – Comparison of measured dynamic response and FEA
PublicationA modern sandwich composite footbridge made of high-tech materials, being an example of practical application of laminated composites in civil engineering, is presented. The in situ non-destructive testing of the footbridge, aiming to identify modal properties and pedestrian comfort, is described. The measured eigenmodes and eigenfrequencies are compared with numerically estimated values. Finite element analyses of the footbridge...
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Creating dynamic maps of noise threat using pl-grid infrastructure; materiały konferencyjne
PublicationThis paper presents functionality and operation results of the system for creating dynamic maps of noise thread with the use of the PL-Grid infrastructure integrated with distributed sensors network for measuring, modeling and rendering noise level distribution. The work presented provides a demonstration of the services being prepared within the PLGrid Plus project. Specific computational environments, so called domain grids,...
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DYNAMIC MECHANICAL BEHAVIOUR OF GFRP COMPOSITES WITH SiO2 NANO PARTICLES REINFORCED EPOXY MATRIX
PublicationDynamic mechanic (DMA) tests were performed to compare the mechanical behaviour of glass fibre reinforced epoxy laminate composites with SiO2 nanoparticle reinforced matrix. The selection of the most promising nanoparticle concentrations was considered in terms of elastic modulus and glass transition temperature. The reference specimens (0% nanoparticles) did not contain diluent accordingly the results do not allow the exact comparison...
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Dynamic mass measurement in checkweighers using a discrete time-variant low-pass filter
PublicationConveyor 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
PublicationThe 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...