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Wyniki wyszukiwania dla: molecular dynamics simulations
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Database of the illustrative simulations of the nonstandard approximation of the generalized Burgers–Huxley equation
Dane BadawczeThe presented dataset is a result of numerical analysis of a generalized Burgers–Huxley partial differential equation. An analyzed diffusive partial differential equation consist with nonlinear advection and reaction. The reaction term is a generalized form of the reaction law of the Hodgkin–Huxley model, while the advection is a generalized form of...
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Full-scale CFD simulations for the determination of ship resistance as a rational, alternative method to towing tank experiments
PublikacjaResults of ship resistance predictions obtained from towing tank experiments are affected by the method used to extrapolate from a model scale to a ship scale. Selection of method to determine a form factor is subjective and the extrapolation method is accurate for typical hull forms. For innovative hull forms the proper method for calculating the form factor is questionable. Moreover, the influence of the extrapolation method...
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Simulations of the Derecho Event in Poland of 11th August 2017 Using WRF Model
PublikacjaThis 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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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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Measurement of sub-nanometer molecular layers with ISFET without a reference electrode dependency
PublikacjaA new method of detection and measurement with sub-nanometer resolution of layers adsorbed or bonded to the ISFET's gate dielectric was presented. The sensitivity of this method is high enough to detect even partial mono-layer covering. The transconductance measurement of the ISFET provides independence of the output signal from pH changes and the driving electrode electrochemical potential instabilities. The stable reference electrode...
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OPEN SYSTEMS & INFORMATION DYNAMICS
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Numerical Simulations of Seepage in Dikes Using unsaturated and Two-Phase Flow Models
PublikacjaModeling 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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Homocitrate synthase gene as a new molecular target in diagnostics of Candida spp. infections
PublikacjaNew potential molecular target which will be investigated during this research (homocitrate synthase gen) is the innovative target other than ribosomal DNA. This gene encodes enzyme present only in fungi and some Archaea what significantly increases specificity. It also reduces risk of contamination or influence of other factors (reaction with other DNA present in sample derived from bacteria or host cells) what excludes false...
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Dane BadawczeNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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Molecular Insight into the Self-Assembly Process of Cellulose Iβ Microfibril
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Molecular targets for antifungals in amino acid and protein biosynthetic pathways
PublikacjaFungi cause death of over 1.5 million people every year, while cutaneous mycoses are among the most common infections in the world. Mycoses vary greatly in severity, there are long-term skin (ringworm), nail or hair infections (tinea capitis), recurrent like vaginal candidiasis or severe, life-threatening systemic, multiorgan infections. In the last few years, increasing importance is attached to the health and economic problems...
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Encapsulation of Amikacin into Microparticles Based on Low-Molecular-Weight Poly(lactic acid) and Poly(lactic acid-co-polyethylene glycol)
PublikacjaThe aim of this study was to fabricate novel microparticles (MPs) for efficient and long-term delivery of amikacin (AMI). The emulsification method proposed for encapsulating AMI employed low-molecular-weight poly(lactic acid) (PLA) and poly(lactic acid-co-polyethylene glycol) (PLA−PEG), both supplemented with poly(vinyl alcohol) (PVA). The diameters of the particles obtained were determined as less than 30 μm. Based on an in-vitro...
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublikacjaElectromagnetic fields are quantized in a manifestly covariant way by means ofa class of reducible "center-of-mass N-representations" of the algebra of canonical commutationrelations (CCR). The four-potential Aa(x) transforms in these representations as aHermitian four-vector field in Minkowski four-position space (without change of gauge), butin momentum space it splits into spin-1 massless photons and two massless scalars. Whatwe...
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Design space reduction and variable-fidelity EM simulations for feasible Pareto optimization of antennas
PublikacjaA 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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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Jan Franz dr hab.
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublikacjaComputational 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
PublikacjaThis 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
PublikacjaThe 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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Numerical simulations of overflow experiments on a model dike
PublikacjaDike 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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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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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublikacjaAccurate 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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Advances in Atomic and Molecular Spectroscopy
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Molecular detection of Candida krusei
PublikacjaThe 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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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin 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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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublikacjaThe 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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On dynamics of the question mark shell structure
PublikacjaW 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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Chaotic Dynamics and Bifurcations in Impact Systems
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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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Catamaran dynamics at irregular wave excitations
PublikacjaArtykuł 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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Economic growth dynamics across countries
PublikacjaRozdział 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.
PublikacjaThe 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
PublikacjaThis 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
PublikacjaWe 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
PublikacjaIn 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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On the Dynamics of a Visco–Piezo–Flexoelectric Nanobeam
PublikacjaThe 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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Modeling Dynamics of Autonomous Underwater Vehicle.
PublikacjaArtykuł 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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Identification of transition curves in vehicular roads and railways
PublikacjaIn the paper attention is focused on the necessity to systematize the procedure for determining the shape of transition curves used in vehicular roads and railway routes. There has been presented a universal method of identifying curvature in transition curves by using differential equations. Curvature equations for such known forms of transition curves as clothoid, quartic parabola, the Bloss curve, cosinusoid and sinusoid, have...
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„Eulerian – Eulerian” versus ,,Eulerian –Lagrangean” models of condensation
PublikacjaLiquid phase in the flowing vapor through stages of the steam turbine is the cause of a lot of failures. Nowadays, due to work of steam turbines at partial load, process of homogeneous and heterogeneous condensation still is current. The formation of drops of condensate under conditions other than nominal operation of turbine is a process still unknown. Engineers and designers involved in the development of power station machines...
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ICT Diffusion Trajectories and Economic Development: Empirical Evidence for 46 Developing Countries
PublikacjaIn economic theory, technology is treated as a crucial factor contributing significantly to economic development. Seminal works of Schumpeter (Theory of economic development. Transaction Publishers, New Brunswick, 1934, J Econ Hist 7:149–159, 1947), Baumol (Am Econ Rev 76:1072–1084, 1986), Gerschenkron (Economic backwardness in economic perspective. Belknap Press, Cambridge, MA, 1962) or Abramovitz (J Econ Hist 46(2):385–406, 1986)...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublikacjaThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Objectivity in the non-Markovian spin-boson model
PublikacjaObjectivity constitutes one of the main features of the macroscopic classical world. An important aspect of the quantum-to-classical transition issue is to explain how such a property arises from the microscopic quantum theory. Recently, within the framework of open quantum systems, there has been proposed such a mechanism in terms of the so-called spectrum broadcast structures. These are multipartite quantum states of the system...
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Swarm-Assisted Investment Planning of a Bioethanol Plant
PublikacjaBioethanol is a liquid fuel for which a significant increase in the share of energy sources has been observed in the economies of many countries. The most significant factor in popularizing bioethanol is the profitability of investments in construction of facilities producing this energy source, as well as the profitability of its supply chain. With the market filled with a large amount of equipment used in the bioethanol production...
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Magnetoacoustic heating in a quasi-isentropic magnetic gas
PublikacjaThe nonlinear heating of a plasma which associates with the transfer of energy of magnetoacoustic waves into that of the entropy mode, is analytically studied. A plasma is uniform and motionless at equilibrium. Perturbations in a plasma are described by a system of ideal magnetohydrodynamic equations. The equilibrium straight magnetic strength and the wave vector form a constant angle which varies from 0 to π/2. There exist four...
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Opinia techniczna dotycząca analizy wiatrowej, wykonanej na podstawie wyników symulacji CFD
PublikacjaCelem opracowania jest oszacowanie obciążenia środowiskowego generowanego wiatrem działającego na fasadę Zespołu Dwóch Budynków Biurowych realizowanych przez Zamawiającego na nieruchomości położonej w Gdańsku przy Al. Grunwaldzkiej 343-345. Zakres opracowania obejmuje: • analizę dokumentacji obiektu oraz sąsiadującej zabudowy pod kątem szacowania wpływu oddziaływania wiatru na budowlę; • analizę możliwości zastosowania wskazań...
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POLAND’S ENERGY DEPENDENCE AT THE TURN OF THE 21ST CENTURY
PublikacjaThe following article is an attempt to assess Poland's energy independence in the years 1993-2020. The main aim of the paper is to present Poland's dependence on raw materials from foreign partners - in the field of imports of electricity, natural gas, crude oil, non-renewable energy resources, i.e., hard coal and lignite, and the country's dynamics in the amount of imports. In addition, the aim of the work is to answer research...
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Constrained aerodynamic shape optimization using neural networks and sequential sampling
PublikacjaAerodynamic shape optimization (ASO) involves computational fluid dynamics (CFD)-based search for an optimal aerodynamic shape such as airfoils and wings. Gradient-based optimization (GBO) with adjoints can be used efficiently to solve ASO problems with many design variables, but problems with many constraints can still be challenging. The recently created efficient global optimization algorithm with neural network (NN)-based prediction...