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Development and application of asphalt binder relaxation test in different dynamic shear rheometers
PublikacjaIn this study, a novel relaxation test is proposed to evaluate asphalt binder low temperature properties using a Dynamic Shear Rheometer (DSR) with parallel plates of 4 mm in diameter. Three rheometers from three different manufacturers are used to analyze seven asphalt binders. Different material parameters are derived which are useful to evaluate and discriminate different asphalt binders. Test results of all three instruments...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublikacjaThe 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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On dynamic modeling of piezomagnetic/flexomagnetic microstructures based on Lord–Shulman thermoelastic model
PublikacjaWe 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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The Design Development of the Sliding Table Saw Towards Improving Its Dynamic Properties
PublikacjaCutting 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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Modified dynamic time warping method applied to handwritten signature authenticity verification
PublikacjaA signature verification system based on static features and time-domain functions of signals obtained using a tablet has been presented in the paper. The signature verification method, based mainly on dynamic time warping coupled with some signature image features, has been described. The FRR measures reflecting the method’s efficiency have been evaluated for verification attempts performed directly after obtaining model signatures...
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Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos
PublikacjaW 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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Dynamics of Asymmetric Conflict: Pathways toward Terrorism and Genocide
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SAE International Journal of Vehicle Dynamics Stability and NVH
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Dynamics of Continuous, Discrete and Impulsive Systems Series A: Mathematical Analysis
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań część 1. badania eksperymentalne
PublikacjaStreszczenie: 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
Publikacjastreszczenie: 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.
Publikacjastreszczenie: 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
PublikacjaCOVID-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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Hierarchical dissolved oxygen control for activated sludge processes
PublikacjaA hierarchical controller for tracking the dissolved oxygen reference trajectory in activated sludge processes is proposed and investigated. The removal of nitrogen and phosphorous from wastewater is considered. Typically, an aeration system itself is a complicated hybrid nonlinear dynamical system with faster dynamics compared to the internal dynamics of the dissolved oxygen in a biological reactor. It is a common approach to...
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Karol Grębowski dr inż.
OsobyKarol Grębowski (dr inż.) pracuje jako adiunkt w Katedrze Technicznych Podstaw Projektowania Architektonicznego na Wydziale Architektury Politechniki Gdańskiej. Jego badania naukowe dotyczą zjawisk szybkozmiennych zachodzących podczas drgań konstrukcji budowlanych, obiektów mostowych (trzęsienia ziemi) oraz badania w zakresie metodologii projektowania budynków stanowiących system ochrony pasywnej (SOP) odpornych na uderzenia pojazdów...
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublikacjaThe 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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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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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublikacjaW 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
PublikacjaPraca 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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On dynamics of flexible branched shell structures undergoing large overall motion using finite elements
PublikacjaZaprezentowano 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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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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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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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Firing map for periodically and almost-periodically driven integrate-and-fire models: a dynamical systems approach
PublikacjaWe 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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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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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublikacjaSingle 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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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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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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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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Adaptive Dynamical Systems Modelling of Transformational Organizational Change with Focus on Organizational Culture and Organizational Learning
PublikacjaTransformative 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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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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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublikacjaThe 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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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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Adaptive Dynamical Systems Modelling of Transformational Organizational Change: with Focus on Organizational Culture and Organizational Learning
PublikacjaTransformative 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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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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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-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
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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Dynamic Re-Clustering Leach-Based (Dr-Leach) Protocol for Wireless Sensor Networks
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Multicoil dynamic wireless power transfer topology with shared primary side compensation system
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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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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.