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Wyniki wyszukiwania dla: ICE JAM DYNAMICS
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
PublikacjaThe lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Wave energy attenuation in fields of colliding ice floes – Part 1: Discrete-element modelling of dissipation due to ice–water drag
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Quantum corrections to 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 valuated with account of rest d − 1 dimensions of a d-dimensional theory. A quantization of the model is considered in terms of space- time functional integral. The generalized zeta-function formalism is used to renormalize and evaluate the functional...
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Conditions of spatiotemporal variability of the thickness of the ice cover on lakes in the Tatra Mountains
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A quantitative approach for risk assessment of a ship stuck in ice in Arctic waters
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Towards a probabilistic model for predicting ship besetting in ice in Arctic waters
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A probabilistic model of ship performance in ice based on full-scale data
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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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Periodic Properties of 1D FE Discrete Models in High Frequency Dynamics
PublikacjaFinite element discrete models of various engineering 1D structures may be considered as structures of certain periodic characteristics. The source of this periodicity comes from the discontinuity of stress/strain field between the elements. This behaviour remains unnoticeable, when low frequency dynamics of these structures is investigated. At high frequency regimes, however, its influence may be strong enough to dominate calculated...
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A Comprehensive Review: Applications of the Kozeny–Carman Model in Engineering with Permeability Dynamics
PublikacjaIn this review article, we investigate the dynamic nature of the Kozeny–Carman Model concerning permeability and its application in engineering contexts. Providing insights into the changing dynamics of permeability within mining, petroleum, and geotechnical engineering, among other engineering applications. While some are complex and require additional modifcations to be applicable, others are simple and still function in specifc...
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Vibration Diagnostics of Rolling Mills Based on Nonlinear Effects in Dynamics
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Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublikacjaThe thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...
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Using River Formation Dynamics Algorithm in Mobile Robot Navigation
PublikacjaRiver Formation Dynamics is a heuristic optimization algorithm based on the manner, in which drops of water form the river bed. The idea is to imitate the movement of drops on the edges between given nodes thus performing a search based on their height, which is modified through the mechanism of soil erosion and sediment deposition. In this way decreasing gradients are constructed, and these are followed by subsequent drops to...
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Statistical Dynamics of the Rolling Mills
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Lattice dynamics of CuAu-orderedCuInSe2
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Microarrays and Dynamics of Fluorescent Dyes
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Dynamics of Changes in The Urban Space
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Fast bubble dynamics and sizing
PublikacjaSingle bubble sizing is usually performed by measuring the resonant bubble response using the Dual Frequency Ultrasound Method. However, in practice, the use of millisecond-duration chirp-like waves yields nonlinear distortions of the bubble oscillations. In comparison with the resonant curve obtained under harmonic excitation, it was observed that the bubble dynamic response shifted by up to 20 percent of the resonant frequency...
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Dynamics of surface floating objects
PublikacjaPrezentowana praca stanowi wstępne rozeznanie w dziedzinie badań dynamiki konstrukcji pływających z zastosowaniem teorii procesu dyfuzji. W pracy rozpatrywane są modele fizyczne jednostek wielokadłubowych oraz modele matematyczne. Spośród modeli jednostek wielokadłubowych wyróżnia się modele deterministyczne oraz modele stochastyczne.
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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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Maxillary sinus aeration analysis using computational fluid dynamics
PublikacjaThe maxillary sinus aeration using the computational fluid dynamics (CFD) method based on individual adult patients’ computed tomography (CT) scans were analyzed. The analysis was based on CT images of 4 patients: one with normal nose anatomy and three with nasal septal deviation (NSD) and concha bullosa (CB). The CFD simulation was performed using the Reynolds-Average Simulation approach and turbulence closure based on linear...
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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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Structure of liquid gold from tight-binding driven molecular-dynamics
PublikacjaPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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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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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublikacjaThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
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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
PublikacjaThis 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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Use of X-Ray Computed Tomography for Ice Detection Applied to Organ Cryopreservation
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Finding safe and efficient shipping routes in ice-covered waters: A framework and a model
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Sea Captains’ Views on Automated Ship Route Optimization in Ice-covered Waters
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Toward a hybrid model of ship performance in ice suitable for route planning purpose
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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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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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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Uncertainty Quantification in Experimental Structural Dynamics Identification of Composite Material Structures
PublikacjaComposite materials are widely used in manufacture of aerospace and wind energy structural components. These load carrying structures are subjected to dynamic time-varying loading conditions. Robust structural dynamics identification procedure impose tight constraints on the quality of modal models estimates obtained from vibration experiments. Modal testing results are influenced by numerous factors introducing uncertainty to...
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Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies
PublikacjaWe test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential e namely the Tersoff-type potential proposed by Erhart and Albe in 2005 e which is able to correctly describe all the important features of penta-graphene....
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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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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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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Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublikacjaNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
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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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Numerical tests of time-stepping schemes in the context of FEM for 6-field shell dynamics
PublikacjaThe paper deals with integration of dynamic equations of irregular shells performed with relatively long time steps. Numerical instability appearing often in this kind of analysis motivated the authors to present some studies based on numerical tests referring to convergence problems of finite element analysis as well the applied stability conditions. The analysis is carried out on simulations of shell dynamics with the where the...
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Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublikacjaFibroin–chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, the intermolecular interactions of fibroin and chitosan were analyzed using a molecular dynamics approach. Two types of systems were investigated: one containing acetic acid and the other...
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Chaotic Dynamics and Bifurcations in Impact Systems
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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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A Database Schema for the Analysis of Global Dynamics
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Structural Dynamics and Stability of Composite Structures
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