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Search results for: dynamika%20molekularna
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Independent dynamics of slow, intermediate, and fast intracranial EEG spectral activities during human memory formation
PublicationA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various low and high frequencies are spatiotemporally coordinated across the human brain during memory processing is inconclusive. They can either be coordinated together across a wide range of the frequency spectrum or induced in specific bands. We used a large dataset of human intracranial electroencephalography...
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Measurement Of The Dynamics Of The Sheave Block Of Shipyard Crane With 1000 T Lifting Capacity For Verification Of The Laboratory Stand
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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Orientational order and dynamics of the dendritic liquid crystal organo-siloxane tetrapodes determined using dielectric spectroscopy
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Increasing Energy Efficiency and Productivity of the Comminution Process in Tumbling Mills by Indirect Measurements of Internal Dynamics—An Overview
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Investigation on the effect of anti-pitch fins for reducing the motion and acceleration of ships using computational fluid dynamics
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublicationIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Dynamics of changes in the concentration levels of organic pollutants in the proglacial waters of the Scott River (Spitsbergen, SW Svalbard)
PublicationThe study area covered the NW part of the Wedel Jarlsberg Land. The present study concerns participation of organic pollutants inflow from glacier and seaside plane of Calypsostranda to proglacial waters of the Scott River due to occurrence of precipitation. Concentration ranges for phenols and formaldehyde in water samples are respectively:
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Ammonium sorption from aqueous solutions by the natural zeolite Transcarpathian clinoptilolite studied under dynamics conditons
PublicationPrzeprowadzone badania z wykorzystaniem wodnych roztworów modelowych amoniaku mogą stanowić podstawę do następujących wniosków:- maksymalna pojemność sorpcyjna klinoptylolitu w stosunku do jonów NH4+ w warunkach dynamicznych jest zdecydowanie wyższa niż w warunkach statycznych,- proces usuwania jonów amonowych podlega intensyfikacji w przypadku zastosowania frakcji zeolitu o mniejszej średnicy ziaren,- istotną rolę w procesie sorpcji...
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Computational fluid dynamics simulation of heat transfer from densely packed gold nanoparticles to isotropic media
PublicationThis work aims to determine and compare heat generation and propagation of densely packed gold nanoparticles (Au NPs) induced by a resonant laser beam (532 nm) according to the Mie theory. The heat flux propagation is transferred into the materials, which here are: silica glass; soda-lime-silica glass; borosilicate glass; polymethyl methacrylate (PMMA); polycarbonate (PC); and polydimetylosiloxane (PDMS). This analysis aims to...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublicationThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Simulation of the number of storm overflows considering changes in precipitation dynamics and the urbanisation of the catchment area: a probabilistic approach
PublicationThis paper presents a probabilistic methodology that allows the study of the interactions between changes in rainfall dynamics and impervious areas in urban catchment on a long- and short-term basis. The proposed probabilistic model predict future storm overflows while taking into account the dynamics of changes in impervious areas and rainfall. In this model, a logistic regression method was used to simulate overflow resulting...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Trust Dynamics Analysis of CTR Scheme Subversion under Virtual Anonymity and Trust-Unaware Partner Selection
PublicationWe propose a framework to study Markovian trust value dynamics in a centralized Computational Trust and Reputation (CTR) scheme under trust-unaware partner selection using a mean-value approximation. Analytically founded answers are sought to questions like: Can dishonest agents subvert the CTR scheme (i.e., acquire higher trust values than honest agents)? Is indirect reciprocity incentivized? Is there a qualitative impact of a...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Assessment of the Positioning Accuracy of DGPS and EGNOS Systems in the Bay of Gdansk using Maritime Dynamic Measurements
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Comparative analysis of positioning accuracy of GNSS receivers of Samsung Galaxy smartphones in marine dynamic measurements
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Dynamic Study of Dual High-Power Impulse Magnetron Sputtering Discharge by Optical Emission Imaging
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Set membership estimation of parameters and variables in dynamic networks by recursive algorithms with moving measurment window
PublicationW artykule rozważana jest łączna estymacja przedziałowa zmiennych i parametrów w złożonej sieci dynamicznej w oparciu niepewne modele parametryczne i ograniczoną liczbę pomiarów. Opracowany został rekursywny algorytm estymacji z przesuwnym oknem pomiarowym, odpowiedni dla monitorowania sieci on-line. Okno pomiarowe pozwala na stabilizowanie klasycznego algorytmu rekurencyjnego estymacji i znacznie poprawienie obcisłości estymat....
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Dynamic electrochemical impedance spectroscopy of the adsorption and relaxation of polyaniline chains during potentiodynamic redox transformations
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Dynamic electrochemical impedance spectroscopy measurements of passive layer cracking under static tensile stresses
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BatchI: Batch effect Identification in high-throughput screening data using a dynamic programming algorithm
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Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
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Intensification of bacterial cellulose production process with sequential electromagnetic field exposure aided by dynamic modelling
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Nonlinear dynamic analysis of the pure “buckling” mechanism during blow-out trauma of the human orbit
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Grid-Forming Operation of Energy-Router Based on Model Predictive Control with Improved Dynamic Performance
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Dynamic Data Management Among Multiple Databases for Optimization of Parallel Computations in Heterogeneous HPC Systems
PublicationRapid development of diverse computer architectures and hardware accelerators caused that designing parallel systems faces new problems resulting from their heterogeneity. Our implementation of a parallel system called KernelHive allows to efficiently run applications in a heterogeneous environment consisting of multiple collections of nodes with different types of computing devices. The execution engine of the system is open for...
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Steady-state characteristics and dynamic response of the PEM fuel cell to unit step change of load
PublicationPodano opis układu zasilania opartego na dwóch ogniwach paliwowych typu PEM o łącznej mocy 2.4 kW. Zaprezentowano wybrane charakterystyki statyczne i dynamiczne układu.
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Selected Aspects of Testing the Positioning Accuracy of GNSS Receivers Used in Sports and Recreation by Dynamic Measurements
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Dynamic elektrochemical impedance spectroscopy measurements of passive layer cracking under static tensile stresses.
PublicationDynamiczna elektrochemiczna spektroskopia impedancyjna umożliwia badanie podatności i odporności korozyjnej różnych materiałów konstrukcyjnych, a w szczególności określenie właściwości elektrochemicznych warstw pasywnych występujących na ich powierzchni. W wielu przypadkach pęknięcie warstwy pasywnej pod wpływem działania naprężeń rozciągających prowadzi do korozji naprężeniowej. Z tego względu badania pękania warstw pasywnych...
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Dynamic electrochemical impedance spectroscopy measurements of passive layer cracking under static tensile stresses.
PublicationDynamiczna Elektrochemiczna Spektroskopia Impedancyjna umożliwia badanie podatności i odporności korozyjnej różnych materiałów konstrukcyjnych, a w szczególności określenie właściwości elektrochemicznych warstw pasywnych występujących na ich powierzchni. W wielu przypadkach pęknięcie warstwy pasywnej pod wpływem działania naprężeń rozciągających prowadzi do korozji naprężeniowej. Z tego względu badania pękania warstw pasywnych...
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Validity of impedance spectra obtained by dynamic electrochemical impedance spectroscopy verified by Kramers-Kronig transformation.
PublicationArtykuł przedstawia weryfikację wiarygodności widm impedancyjnych otrzymanych za pomocą niedawno wprowadzonej techniki eksperymentalnej - Dynamicznej Elektrochemicznej Spektroskopii Impedancyjnej (Dynamic Electrochemical Impedance Spectroscopy, DEIS). Technika ta zakłada, że badany system jest pseudostacjonarny jeśli czas pomiaru jest odpowiednio krótki. Czas potrzebny na otrzymanie pojedynczego spektrum zależy od długości okna...
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Fatigue ''safe-life'' criterion for metal elements under multiaxial static and dynamic random loads.
PublicationRozpatrywane jest stacjonarne naprężenie, którego kartezjańskie składowe są zadane w postaci sumy losowej wartości średniej i procesu stochastycznego o znanych charakterystykach probabilistycznych. Dla uwzględnienia naprężenia średniego wykorzystano uogólnioną formułę Soderberga dla materiałów ciągliwych. Zdefiniowano naprężenie równoważne o okresowych (w sensie średniokwadratowym) składowych i sformułowano kryterium zmęczenia,...
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublicationWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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EVALUATION OF THE NO2CONCENTRATION PREDICTION POSSIBILITYBASED ON STATIC AND DYNAMIC RESPONSES OF TGS SENSORSAT CHANGING HUMIDITY LEVELS
PublicationThe commercially available metal-oxide TGS sensors are widely used in many applications due to thefact that they are inexpensive and considered to be reliable. However, they are partially selective and theirresponses are influenced by various factors,e.g. temperature or humidity level. Therefore, it is importanttodesign a proper analysis system of the sensor responses. In this paper, the results of examinations of eightcommercial...
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Polynomial analysis as a new way of describing dynamic impedance spectra – Differential and relative impedance spectra
PublicationModel measurements of an equivalent electrical system were carried out using the technique of Dynamic Electrochemical Impedance Spectroscopy. The measurement took the form of potentiodynamic changes imposed on the tested system. Using the possibility of continuous impedance measurements, an attempt was made to develop an original and innovative method of analyzing impedance spectrograms, which is termed polynomial analysis. As...
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Dynamic electrochemical impedance spectroscopy of the adsorption and relaxation of polianiline chains during potentiodynamic redox transformations
PublicationZaprezentowano nowe podejście do analizy widm impedancyjnych uzyskanych dla warstwy przewodzącej polianiliny (PAni). Właściwości powyższej warstwy są często modelowane przy użyciu elementu stałofazowego (CPE), który w sposób dokładniejszy odzwierciedla wyniki eksperymentalne niż klasyczny element pojemnościowy (kondensator). W pracy zaproponowano nowy elektryczny obwód zastępczy oparty na modelu adsorpcyjnym Frumkin-Melik-Gaikazyan,...
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Dynamic Charging of Electric Buses as a Way to Reduce Investment Risks of Urban Transport System Electrification
PublicationNight charging and fast charging are currently the two most common systems for charging electric buses. Despite the fact that numerous trial installations were started, neither of these two systems has obtained unqualified approval of the users. The alternative is to charge vehicles in motion - dynamic charging which combines the advantages of trolleybus transport and of electric buses. One of the advantages is the reduction of...
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Nonlinear dynamic analysis of the pure “buckling” mechanism during blow-out trauma of the human orbit
PublicationConsidering the interplay between orbital bones and intraorbital soft tissues, commonly accepted patterns of the blow-out type of trauma within the human orbit require more thorough investigation to assess the minimal health-threatening impact value. Two different three-dimensional finite element method (FEM) models of the human orbital region were developed to simulate the pure “buckling” mechanism of orbital wall fracture in...
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Grid-Forming Operation of Energy-Router Based on Model Predictive Control with Improved Dynamic Performance
PublicationThe focus of this study is on the grid-forming operation of the Energy Router (ER) based on Model Predictive Control (MPC). ER is regarded as a key component of microgrids. It is a converter that interfaces the microgrid (s) with the utility grid. The ER has a multiport structure and bidirectional energy flow control. The ER concept can be implemented in Nearly Zero-Energy Buildings (NZEB) to provide flexible energy control. A...
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THE IDENTIFICATION OF TOXIC COMPOUND EMISSION SENSITIVITY AS A DIAGNOSTIC PARAMETER DURING DYNAMIC PROCESSES OF THE MARINE ENGINE
PublicationChanging some parameters of the engine structure alters the emission of harmful components in the exhaust gas. This applies in particular to the damage of charge exchange system as well as fuel system and engine supercharger. These changes are much greater during the dynamic states and their accompanying transitional processes. The different sensitivity of diagnostic parameters to the same force, coming from the engine structure,...
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Optimization of the Relative Humidity of Reactant Gases in Hydrogen Fuel Cells Using Dynamic Impedance Measurements
PublicationWater management is a key factor affecting the efficiency of proton exchange membrane fuel cells (PEMFCs). The currently used monitoring methods of PEMFCs provide limited information about which processes or components that humidity has a significant impact upon. Herein, we propose the use of a novel approach of impedance measurements using a multi-sinusoidal perturbation signal, which enables impedance measurements under dynamic...
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Methodology of determination of geotechnical parameters for non-cohesive soils based on dynamic and static penetration tests
PublicationPrzedstawiono zakres, metodykę i wyniki sondowań dynamicznych i statycznych podłoży niespoistych dla dwóch dużych obiektów hydrotechnicznych: terminalu przeładunku zboża w Porcie Północnym w Gdańsku i planowanego kanału żeglugowego przez Mierzeję Wiślaną. Na podstawie obu rodzajów sondowań określono parametry geotechniczne badanych gruntów, przeanalizowano je i porównano ze sobą.
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CONSTRUCTION TECHNOLOGY OF TIMBER-FRAME HOUSES RESISTANT TO DYNAMIC LOADS – STUDY ON MODELS OF EXTERIOR WALLS
PublicationThe aim of this paper is to show the numeric representation of experimental studies concerning the behaviour of exterior wall models of a timber-frame house under harmonic loading. A single wall model according to traditional technology of timberframe house walls (filling with mineral wool) was tested. The analysis was conducted for the following frequencies: 0.5 Hz, 1.0 Hz, 2.0 Hz and 5.0 Hz for various values of the specified...
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ON ESTIMATION OF OCCUPANT SAFETY IN VEHICULAR CRASHES INTO ROADSIDE OBSTACLES USING NON-LINEAR DYNAMIC ANALYSIS
PublicationThe article describes a comparison of two general methods of occupants safety estimation based on a numerical examples. The so-called direct method is mainly based on the Head Injury Criterion of a crash test dummy in a vehicle with passive safety system while the indirect method uses a European standards approach to estimate impact severity level. Numerical simulations in LS-DYNA have been conducted.