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Wyniki wyszukiwania dla: DYNAMICS ANALYSIS
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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ON DYNAMICS OF ELASTIC NETWORKS WITH RIGID JUNCTIONS WITHIN NONLINEAR MICRO-POLAR ELASTICITY
PublikacjaWithin the nonlinear micropolar elasticity we discuss effective dynamic (kinetic) properties of elastic networks with rigid joints. The model of a hyperelastic micropolar continuum is based on two constitutive relations, i.e., static and kinetic ones. They introduce a strain energy density and a kinetic energy density, respectively. Here we consider a three-dimensional elastic network made of three families of elastic fibers connected...
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Team dynamics in emergency surgery teams: results from a first international survey
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Room‐Temperature Multiferroicity and Magnetization Dynamics in Fe/BTO/LSMO Tunnel Junction
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The ice phenomena dynamics of small anthropogenic water bodies in the Silesian Upland, Poland
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Femtosecond studies of the excited-state dynamics of ester-alkyloxy substituted zinc phthalocyanines
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels
PublikacjaBadania polegały na przeprowadzeniu porównawczej dynamiki molekularnej dla dwóch typów kanałów amfoterycyny B. Obie symulacje różniły się rodzajem sterolu (cholesterol lub ergosterol). Na podstawie wyników przeprowadzonych prac ustalono jakie elementy strukturalne badanych kanałów mogą być odpowiedzialne za selektywne działanie amfoterycyny B.
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Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublikacjaWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
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Fast dynamics in the optical storage with Langmuira-Blodgett films of a diazocrown ether molecule
PublikacjaMolekuły z resztą azobenzenu badano z punktu widzenia licznych aplikacji wykorzystujących cykle fotoizomeryzacji trans-cis-trans, wiodących do uporządkowania cząsteczek, a nawet do transportu masy w mikroskali. Ważnym ograniczeniem dla tych materiałów jest powolna dynamika procesu porządkowania, wymagającego molekularnych przekształceń. W tej pracy informujemy o filmach Langmuira-Blodgett (LB) pochodnej eteru azokoronowego (29-membered...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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Assessment of flexural beam behaviour theories used for dynamics and wave propagation problems
PublikacjaW pracy przedstawiono i porównano teorie belek zginanych począwszych od teorii elementarnych, aż do teorii wyższych rzędów. Przedstawiono krzywe dyspersi dla poszczególnych teorii i na ich podstawione oszacowano zakres stosowalności danej teorii.
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Entropic Measures of Complexity of Short-Term Dynamics of Nocturnal Heartbeats in an Aging Population
PublikacjaTwo entropy-based approaches are investigated to study patterns describing differences in time intervals between consecutive heartbeats. The first method explores matrices arising from networks of transitions constructed following events represented by a time series. The second method considers distributions of ordinal patterns of length three, whereby patterns with repeated values are counted as different patterns. Both methods provide...
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Quantum corrections to phi^4 model solutions and applications to Heisenberg chain dynamics
PublikacjaThe Heisenberg spin chain is considered in φ^4 model approximation. Quantum corrections to classical solutions of the one-dimensional φ^4 model within the correspondent physics are evaluated with account of rest d−1 dimensions of a d-dimensional theory. A quantization of the model is considered in terms of spacetime functional integral. The generalized zeta-function formalism is used to renormalize and evaluate the functional integral...
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublikacjaSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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Improving Control Dynamics of PMSM Drive by Estimating Zero-Delay Current Value
PublikacjaDynamic performance of current control loop still remains crucial for position-, speed-, and torque-controlled drives. In the study, a current loop solution has been designed for field oriented control of permanent magnet synchronous motors (PMSM). It enhances typical PI controller with an estimator of zero-delay current (ZDC) value. The ZDC estimation allows for selecting substantially higher controller gain. It reduces control...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublikacjaGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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BIOGAS PRODUCTION FROM BAKERY WASTES -DYNAMICS, RETENTION TIME AND BIOGAS POTENTIAL
PublikacjaThis paper presents results of bakery-waste methane-fermentation. The scope of the study covers the determination of basic physicochemical parameters, process dynamics and retention time as well as biogas composition and biogas efficiency. Methane fermentation process was carried out in accordance with German Standard DIN 38414 S8 and under condition of 38°C. Conclusion: bakery wastes have big potential for biogas production.
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Study of the Flow Dynamics of Surface Water Masses in the Area of the Coastal Gulf of Gdansk
PublikacjaThe paper describes two methods of predicting the movement of small objects with surface water masses. One of the methods uses graph theory to describe the motion of water masses in port docks. The results of this study were compared to a simulation using the hydrodynamic numerical model M3D. The results obtained in a virtual environment were related to the experiments in the real world. In the coastal area of the Gulf of Gdansk,...
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Takagi-Sugeno Fuzzy Model of Dissolved Oxygen Concentration Dynamics in a Bioreactor at WWTP
PublikacjaThe importance of dissolved oxygen concentration controlinaerationtanksofabioreactoratflow-throughwastewater treatment plant (WWTP) can easily be justified by technological requirements as well as simple economics. Firstly, appropriate levels of dissolved oxygen concentration are essential for the vitality of microorganisms that comprise the bioreactor. Secondly, the costs of dissolved oxygen concentration control related to the...
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Molecular Dynamics study of short and medium range order in modified BGO glasses.
PublikacjaArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychniemodyfikowanych i modyfikowanych szkieł BGO o różnych stechiometriach. Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano z innymi dostępnymi danymi literaturowymi.
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Dynamics based on six-field theory of shells in the context of energy-conserving scheme
PublikacjaPraca dotyczy zaproponowanego algorytmu zachowującego energię w całkowaniu równań ruchu powłok sprężystych sformułowanych w ramach teorii sześcioparametrowej. Zawiera podstawowe założenia konieczne do formułowania schematów i podstawowe testy numeryczne. Aproksymacja przestrzenna zagadnienia oparta jest o Metodę Elementów Skończonych zaś aproksymacja w czasie wykorzystuje regułę punktu środkowego. Przykłady analizy dynamicznej...
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NUMERICAL ANALYSIS OF SPECIES DIFFUSION AND METHANOL DECOMPOSITION IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF Ni3Al FOR LOW REYNOLDS NUMBERS
PublikacjaNumerical modelling of hydrogen production by means of methanol decomposition in a thermocatalytic reactor using corrugated foil made of the Ni3Al intermetallic phase is shown in the paper. Experimental results of the flow analysis of mixtures containing helium and methanol in a thermocatalytic reactor with microchannels were used for the initial calibration of the CFD calculations (calculations based on the Computational Fluid...
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Flood Modelling and Risk Analysis of Cinan Feizuo Flood Protection Area, Huaihe River Basin
PublikacjaThis study evaluated multiple aspects of flood risks and effects on the Cinan Feizuo flood protection area in the Huaihe River basin. Flooding remains a leading problem for infrastructure, especially in urban, residential areas of the region. Effective flood modeling for urbanized floodplains is challenging, but MIKE (ID-2D) is paramount for analyzing and quantifying the risk in the vulnerable region. The Saint-Venant equation...
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Marta Kuc-Czarnecka dr
OsobyMarta Kuc-Czarnecka jest zastępczynią kierownika Katedry Statystyki i Ekonomii na Wydziale Zarządzania i Ekonomii Politechniki Gdańskiej. Pełni również funkcję pełnomocniczki Dziekana ds. akredytacji AMBA. Jest współzałożycielką Rethinking Economics Gdańsk oraz członkinią Fundacji im. Edwarda Lipińskiego na rzecz promocji pluralizmu w naukach ekonomicznych. W latach 2018-2022 była ekspertką Europejskiej Fundacji na Rzecz Poprawy...
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A spline-based FE approach to modelling of high frequency dynamics of 1-D structures
PublikacjaIn this paper a computational methodology leading to the development of a new class of FEs, based on the application of continuous and smooth approximation polynomials, being splines, has been presented. Application of the splines as appropriately defined piecewise elemental shape functions led the authors to the formulation of a new approach for FEM, named as spFEM, where contrary to the well-known NURBS approach, the boundaries...
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublikacjaA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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An adaptive-noise Augmented Kalman Filter approach for input-state estimation in structural dynamics
PublikacjaThe establishment of a Digital Twin of an operating engineered system can increase the potency of Structural Health Monitoring (SHM) tools, which are then bestowed with enhanced predictive capabilities. This is particularly relevant for wind energy infrastructures, where the definition of remaining useful life is a main driver for assessing the efficacy of these systems. In order to ensure a proper representation of the physical...
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Tool Life and Process Dynamics in High Speed Ball End Milling of Hardened Steel
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublikacjaThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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Unusual dynamics and nonlinear thermal self-focusing of initially focused magnetoacoustic beams in a plasma
PublikacjaUnusual thermal self-focusing of two-dimensional beams in plasma which axis is parallel to the equilibrium straight magnetic field is considered. The equi- librium parameters of plasma determine scenario of a beam divergence (usual or unusual) which is stronger as compared with a flow without magnetic field. Nonlinear thermal self-action of a magnetosonic beam behaves differently in the ordinary and unusual cases. Damping of wave...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Non-linearity of multibody dynamic equations with respect to Lagrange multipliers: application to railway dynamics
PublikacjaPraca koncentruje się na dynamice układów wieloczłonowych z zamkniętymi łańcuchami członów. Głównym punktem zainteresowania jest modelowanie układów z występującymi nieliniowymi zależnościami opisującymi wpływ siły mnożników Lagrange'a na dynamikę układu (nieliniowe modele siły tarcia.). Aby zbudować model dynamiki układu zawierającego zamknięte łańcuchy członów, wspomniane łańcuchy są "rozcinane" i budowana jest struktura drzewa...
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Source-related Wavefields in Fluids and Dielectrics: A new way of Thinking about Medium Dynamics
PublikacjaAcoustic and electromagnetic wave phenomena may seem to have a proper formal representation in field theory dating from the 19th century, founded on the mathematics of complex functions. This paper shows, however, that when replacing the classical spectrum-domain approach related to the assumption of harmonic timeform of signals, with a time-domain approach imposingnorestrictionastotheclassoftimeevolutionofsourceandfieldsignals,...
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INFORMATION ABOUT DYNAMICS OF THE SEA SURFACE AS A MEANS TO IMPROVE SAFETY OF THE UNMANNED VESSEL AT SEA
PublikacjaOne of the fundamental states of the sea surface is its heave. Despite of years of the intense scientific inquiry, no clear understanding of the influence of this aspect on the dynamics of the sea environment has emerged. The separation of two nearby fluid elements which one may observed for example as a free floating of small objects on the sea surface (rescuers on the rough sea or small research vessels) is caused by the interaction...
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Smart modeling support for managing complexities and dynamics of knowledge-based systems - part 2
PublikacjaPrzedstawiono i poddano analizie najnowsze trendy w zakresie kierunków badań dotyczących inteligentnego wspomagania zarządzania dynamiką i kompleksowością systemów opartych na wiedzy.
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Dynamics of productivity in higher education. Cross-European evidence based on bootstrapped Malmquist indices
PublikacjaThis study presents patterns of productivity change in a large set of 266 public higher education institutions (HEIs) from 7 European countries across the time period 2001-2005. We adopt consistent bootstrap estimation procedures to obtain confidence intervals for Malmquist indices of HEI productivity and their components. Consequently, we are able to assess statistical significance of the changes in HEIs' productivity, efficiency...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Bistability in a One-Dimensional Model of a Two-Predators-One-Prey Population Dynamics System
PublikacjaIn this paper, we study a classical two-predators-one-prey model. The classical model described by a system of three ordinary differential equations can be reduced to a one-dimensional bimodalmap. We prove that this map has at most two stable periodic orbits. Besides, we describe the bifurcation structure of the map. Finally, we describe a mechanism that leads to bistable regimes. Taking this mechanism into account, one can easily...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublikacjaThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies
PublikacjaWe investigate the mechanical properties of penta-graphene (PG), a recently proposed two-dimensional carbon allotrope using atomistic simulation techniques combined with the empirical description of interatomic interactions. We report on the dependence of its three in-plane mechanical moduli (i.e. Young's modulus, Poisson's ratio and shear modulus) on the deformation direction, strain and temperature. We show that PG displays a...