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Search results for: Molecular dynamics simulations
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On the Dynamics of a Visco–Piezo–Flexoelectric Nanobeam
PublicationThe fundamental motivation of this research is to investigate the effect of flexoelectricity on a piezoelectric nanobeam for the first time involving internal viscoelasticity. To date, the effect of flexoelectricity on the mechanical behavior of nanobeams has been investigated extensively under various physical and environmental conditions. However, this effect as an internal property of materials has not been studied when the...
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Catamaran dynamics at irregular wave excitations
PublicationArtykuł dotyczy dynamiki jednostki wielokadłubowej typu katamaran poddanej wymuszeniom pochodzącym od falowania nieregularnego.Przeprowadzono analizę dynamiki jednostki wielokadłubowej przy założeniu, że jest on opisany jako model liniowy, na który działa fala nieregularna. Model matematyczny układu dynamicznego jest reprezentowany poprzez równania stanu. Zapisano równania uwzględniające napływ fali czołowej, która wywołuje ruchy...
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A Database Schema for the Analysis of Global Dynamics
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Structural Dynamics and Stability of Composite Structures
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Chaotic Dynamics and Bifurcations in Impact Systems
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On dynamics of the question mark shell structure
PublicationW pracy prezentuje się problemy analizy dynamicznej nieregularnej konstrukcji powłokowej na przykładzie powłoki w kształcie znaku zapytania. Badania oparto na sześcioparametrowej nieliniowej teorii powłok, która pozwala na dyskretyzację modelu metodą elementów skończonych zawierających sześć stopni swobody w węźle. Ta teoria daje możliwość poprawnego modelowania nieregularności oraz rozgałęzień i ortogonalnych przecięć, jak również...
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Economic growth dynamics across countries
PublicationRozdział w monografii stanowi analizę statystyczną dynamiki wzrostu gospodarczego w krajach świata, w latach 1989-2010. Dodatkowo autorka analizuje relacje statystyczne zachodzące pomiędzy stopą wzrostu gospodarczego, a wybranymi wskaźnikami rozwoju społecznego.
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Computational fluid dynamics - lustres and shadows.
PublicationThe paper is devoted to the different aspects of CFD. The advantages of this concept are evident and obvious; powerfuk and effective tools bring this technology closer to the quantifiable world. However, certain weaknesses in this structure are apparent. Sometimes, a simplistic tendency towards simplifications and facilitations may degenerate and lead to negative behaviours and signs. These have not been serious up to date, but...
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Structural Dynamics and Stability of Composite Structures
PublicationThis an editorial for a special Issue devoted to the application of dynamic and stability analysis of composite structures. In structural applications, past few decades have seen outstanding advances in the use of composite materials including Functionally Graded Materials (FGM). Most structures, whether they are used in civil, marine, or aerospace engineering, are subjected to dynamic loads during their operation.Therefore, dynamic...
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Weak forms of shadowing in topological dynamics
PublicationWe consider continuous maps of compact metric spaces. It is proved that every pseudotrajectory with sufficiently small errors contains a subsequence of positive density that is point-wise close to a subsequence of an exact trajectory with the same indices. Also, we study homeomor- phisms such that any pseudotrajectory can be shadowed by a finite number of exact orbits. In terms of numerical methods this property (we call it multishadowing)...
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Dold sequences, periodic points, and dynamics
PublicationIn this survey we describe how the so-called Dold congruence arises in topology, and how it relates to periodic point counting in dynamical systems.
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Modeling Dynamics of Autonomous Underwater Vehicle.
PublicationArtykuł dotyczy budowy modelu autonomicznego pojazdu podwodnego do celów syntezy układu sterowania pojazdem. Rozważany pojazd ma długośc ok. 1 m i 30 cm średnicy. Wyposażony jest w 5 pędników, które pozwalają na sterowanie w pięciu stopniach swobody. Do badań wykorzystano model o 4 stopniach swobody. Dokonano identyfikacji parametrycznej modelu. Model zrealizowano w środowisku programowym Matlab/Simulink.
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Simulations of the Derecho Event in Poland of 11th August 2017 Using WRF Model
PublicationThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with different initial and boundary conditions of the pressure and model levels derived from 5 global models: Global Forecast System (GFS), Global Data Assimilation System (GDAS), European Centre for Medium-Range...
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Same but different — Molecular comparison of human KTI12 and PSTK
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The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
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Advances in Atomic and Molecular Spectroscopy
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Molecular detection of Candida krusei
PublicationThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
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Improving Control Dynamics of PMSM Drive by Estimating Zero-Delay Current Value
PublicationDynamic 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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Numerical Simulations of Seepage in Dikes Using unsaturated and Two-Phase Flow Models
PublicationModeling of water flow in variably saturated porous media, including flood dikes, is often based on the Richards equation, which neglects the flow of pore air, assuming that it remains at constant atmospheric pressure. However, there is also evidence that the air flow can be important, especially when the connectivity between the pore air and atmospheric air is lost. In such cases a full two-phase air-water flow model should be...
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublicationAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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Design space reduction and variable-fidelity EM simulations for feasible Pareto optimization of antennas
PublicationA computationally efficient procedure for multi-objective optimization of antenna structures is presented. In our approach, a response surface approximation (RSA) model created from sampled coarse-discretization EM antenna simulations is utilized to yield an initial set of Pareto-optimal designs using a multi-objective evolutionary algorithm. The final Pareto front representation for the high-fidelity model is obtained using surrogate-based...
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Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublicationIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
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The dynamics of the total output of the Japanese fisheries sector: An analysis using input-output approach
PublicationThe purpose of this study is to investigate the dynamics of the total output of the fisheries industry when the changes of the final demand occur. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO analysis, as an analysis tool. Two conditions are included in calculation and analysis parts, namely (1) “whole sector change”, and...
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Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublicationThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublicationAccurate performance evaluation of microwave components can be carried out using full‐wave electromagnetic (EM) simulation tools, routinely employed for circuit verification but also in the design process itself. Unfortunately, the computational cost of EM‐driven design may be high. This is especially pertinent to tasks entailing considerable number of simulations (eg, parametric optimization, statistical analysis). A possible...
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Numerical simulations of overflow experiments on a model dike
PublicationDike failure due to overtopping is one of the important factors, which should be considered in the dike designing process. Although the overflow is characterized by the relatively low risk of occurrence, in many cases dikes are totally destroyed or seriously damaged. An interesting phenomenon occurring during overflow is the trapping of air in pores of the unsaturated soil material. As the infiltration progresses from all sides,...
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Numerical simulations of S700MC laser and hybrid welding
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublicationComputational science and engineering play a critical role in advancing both research and daily-life challenges across almost every discipline. As a society, we apply search engines, social media, and se- lected aspects of engineering to improve personal and professional growth. Recently, leveraging such aspects as behavioral model analysis, simulation, big data extraction, and human computation is gain- ing momentum. The nexus...
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Macromodels for efficient FEM simulations of waveguides and resonators
PublicationThis paper introduces a novel technique for enhancing the efficiency of the finite element method (FEM) by incorporating special modules, called macromodels, into the standard eigenvalue formulation. The number of unknowns in the separated macromodel subdomain can be significantly reduced by orthogonal projection, using the efficient nodal order reduction algorithm. The idea of macromodels implementation is demonstrated on a simple...
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EXPERIMENTS AND SIMULATIONS FOR LAPAROSCOPICVENTRAL HERNIA REPAIR IMPROVEMENT
PublicationThe authors conducted a wide experimental and numerical study in order to determine effective approaches in the laparoscopic VH repair. At first the study covered identification of mechanical properties of the abdominal fascia, implants, tacks and transabdominalsutures. Basis on these data, the one and two-dimensional mathematical models were formulated and a number of numerical static and dynamic analyses were carried out. Then...
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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublicationThe international trade plays crucial role in today’s globally developed world’s economy. Many people are unaware of the unimaginable volume of cargo being transported every year by oceans and seas. For most of the time invisible from land the shipping industry preserves its strong position of the most cost-efficient and environmental friendly mean of transport. However during last years the shipping industry is under great pressure...
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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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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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Entropic Measures of Complexity of Short-Term Dynamics of Nocturnal Heartbeats in an Aging Population
PublicationTwo 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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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Mathematical Modeling of Ice Dynamics as a Decision Support Tool in River Engineering
PublicationThe prediction of winter flooding is a complicated task since it is affected by many meteorological and hydraulic factors. Typically, information on river ice conditions is based on historical observations, which are usually incomplete. Recently, data have been supplemented by information extracted from satellite images. All the above mentioned factors provide a good background of the characteristics of ice processes, but are not...
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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Molecular Metabolism
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Molecular Autism
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Molecular Cytogenetics
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Molecular Brain
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Molecular Astrophysics
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Molecular Syndromology
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MOLECULAR CARCINOGENESIS
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Molecular Pain
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MOLECULAR BIOLOGY
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MOLECULAR ENDOCRINOLOGY
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MOLECULAR PSYCHIATRY
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MOLECULAR INTERVENTIONS
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Molecular Imaging
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