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Search results for: water dynamics
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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
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Dynamics study on single and multiple β-sheets
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Molecular dynamics simulation of polymerization of p-xylylene
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The investigation of the effects of counterions in protein dynamics simulations
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Stochastic approach to the dynamics of marine floating object
PublicationAnalizowany jest ruch jednostki pływającej z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Dynamics of the total system of the circular sawing machine
PublicationW pracy przedstwaiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej. Opisana metoda pomiaru zachowania dynamicznego piły pozwala uzytkownikowi okreslic przyczyny drgań. Ponadto, może wskazać drogi efektywnej ich minimalizacji.
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User authentication based on keystroke dynamics analysis
PublicationW pracy przedstawiono kilka metod, które można wykorzystać do uwierzytelniania użytkowników na podstawie rytmu pisania na klawiaturze. Dwie z opisanych metod wykorzystują miarę odległości zdefiniowaną do porównywania wpisywanych tekstów, natomiast trzecia analizuje parametry rozkładów cech wydobytych z wpisywanych tekstów. Algorytmy te zostały przetestowane na dwóch zbiorach danych. Ponadto oceniona została efektywność metody powstałej...
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Circular saw blade dynamics - the measurement method
PublicationW pracy przedstawiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej w układzie przecinania. Przedstawiony sposób pomiaru dynamiki piły tarczowej umożliwia określenie przyczyn drgań, co stanowi podstawę skutecznej ich minimalizacji.
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Lattice dynamics of the rare-earth element samarium
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First-principles calculations of the lattice dynamics of CuInSe2
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Lattice Dynamics and Structural Phase Transitions in Eu2O3
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Billiard in a rotating half-plane: modeling and dynamics
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Dynamics of the circular sawing machine spindle system
PublicationW pracy przedstawiono wyniki badań wpływu prędkości obrotowej na dynamikę układu wrzecionowego pilarki tarczowej. Czynnikami badanymi były bicie osiowe i promieniowe wrzeciona, które mierzono za pomocą czujników wiroprądowych na kierunku działania przekładni pasowej, a także na kierunku do niego prostopadłym. Przeprowadzone badania eksperymentalne wykazały, że wartość prędkości obrotowej wrzeciona oraz sposób przekazywania mocy...
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Combinatorial-topological framework for the analysis of global dynamics
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Quantitative hyperbolicity estimates in one-dimensional dynamics
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublicationFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Thin-walled frames and grids - statics and dynamics
PublicationFrames and grids assembled with thin-walled beams of open cross-section are widely applied in various civil engineering and vehicle or machine structures. Static and dynamic analysis of theses structures may be carried out by means of different models, startingfrom the classical models made of beam elements undergoing the Kirchhoff assumptions to the FE discretization of whole frame into plane elements. The former model is very...
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Influence of IED Explosion on Lateral Dynamics of a Vehicle
PublicationThe paper describes field test results of heavy vehicle tire blow-outs. Both civilian and military vehicles are subjected to sudden loss of inflation pressure in one or more wheels, often accompanied by serious tire damage. Selected results related to the lateral dynamic of vehicle during and just after explosive tire destruction are reported
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Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublicationPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
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Modelling of planar movement dynamics of upper limb
PublicationThe original model describing planar movement dynamics of upper limb is presented. The upper limb is modelled as two-joints system loaded by external forces and internal forces of striated skeletal muscles. A behaviour of each muscle is modelled as a system composed of serially linked rheologic fragments that have different mechanical properties. These muscle models allow us to simulate a behaviour of short fusiform muscle (3DOF...
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Gas bubble dynamics - experiment and fractal analysis.
PublicationPrzedstawiono nieliniowe aspekty generowania pęcherzyków gazowych z dysz szklanych umieszczonych pod powierzchnią cieczy. W badaniach eksperymentalnych zastosowano układ laser diodowy- fotodetektor oraz hydrofon. Sygnały z fotodetektora i hydrofonu były wzmacniane, rejestrowane za pomocą karty dźwiękowej, a następnie poddane analzie fraktalnej. W wyniku obliczeń ustalono mapy występowania chaosu w funkcji strumienia objętości gazu.
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Statistical and fractal analysis of human heart dynamics.
PublicationPrzedstawiono sposób obliczania podstawowych i bardziej zaawansowanych (dyskrepancja) wielkości statystycznych do analizy dynamiki ludzkiego serca. Oprócz analizy statystycznej pokazano elementy analizy fraktalnej (wykresy Poincare). Przedstawiona analiza umożliwia wykrywanie patologicznych sytuacji i jest pomocna lekarzom w diagnostyce.
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Changes in evaporation patterns and their impact on Climatic Water Balance and river discharges in central Poland, 1961–2020
PublicationThis study investigates the changes in precipitation and evaporation patterns and their impact on Climatic Water Balance and river discharges in central Poland from 1961 to 2020. The analysis focuses on two “normal” periods, 1961–1990 and 1991–2020 (according to the World Meteorological Organization). Bartlett’s test and the Kruskal–Wallis rank sum test were used to assess the homogeneity of variances and compare distributions...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublicationThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
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Shallow Water Equations as a Mathematical Model of Whitewater Course Hydrodynamics
PublicationPredicting the positions of local hydraulic phenomena, as well as accurately esti-mating the depth and velocity of the water flow are necessary to correctly config-ure a whitewater canoeing course. Currently, a laboratory and full 3D CFD model-ing are typically used in the design process to meet these needs. The article points to another possibility which can be useful at the preliminary stage of the design. The authors show that...
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Mathematical Modeling of Ice Thrusting on the Shore of the Vistula Lagoon (Baltic Sea) and the Proposed Artificial Island
PublicationCoastal lagoons are inland and shallow water bodies, separated from the ocean by a barrier. In cold regions, ice phenomena in shallow water coastal lagoons occur every winter season. Ice is predominantly formed on the surface due to density stratification and surface cooling. The ice dynamics in such areas are dominantly affected by winds. Water dynamics also cause ice movement, but due to the large areal scale of lagoons, the...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Long-range, water-mediated interaction between a moderately active antifreeze protein molecule and the surface of ice
PublicationUsing molecular dynamics simulations, we show that a molecule of moderately active antifreeze protein (type III AFP, QAE HPLC-12 isoform) is able to interact with ice in an indirect manner. This interaction occurs between the ice binding site (IBS) of the AFP III molecule and the surface of ice, and it is mediated by liquid water which separates these surfaces. As a result, the AFP III molecule positions itself at a specific orientation...
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Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublicationThe 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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Dynamics of Chains as a Tool to Study Thermomechanical Properties of Proteins.
PublicationPolymer dynamics can be formulated on different levels of detail. One approach eliminates microscopic degrees of freedom and a polymer molecule is represented by a simplified structure—a chain. In the simplest case monomers of ideal chain have fixed length, and their orientation is independent of the orientations and positions of neighbouring monomers. This is reason that two monomers can co-exist at the same place. Ideal chain...
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Capturing nonexponential dynamics in the presence of two decay channels
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Dynamics of development of the largest cities - Evidence from Poland
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Dynamics of ginsenoside biosynthesis in suspension culture of Panax quinquefolium
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On the Dynamics of an Enhanced Coaxial Inertial Exciter for Vibratory Machines
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Two-state dynamics for replicating two-strand systems
PublicationDynamika dwustanowa została zastosowana do opisów układów dwuniciowych, analogicznych do DNA.
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Discrepancies of energy values in dynamics of three intersecting plates
PublicationW pracy analizuje się lot konstrukcji powłokowej złożonej z trzech przecinających się powłok. Obciążeniem jest przestrzenny układ sił o zadanym trójkątnym przebiegu w czasie. Po ustaniu obciążenia powłoka doświadcza swobodnego lotu. Celem pracy jest dyskusja różnic wartości energii całkowitej układu w locie swobodnym jakie znane są w literaturze przedmiotu. W pracy przedstawiono także przykład weryfikujący zastosowane algorytmy...
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublicationArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Directed electromagnetic pulse dynamics: projecting operators method
PublicationIn this article, we consider a one-dimensional model of electromagnetic pulse propagation in isotropic media, takinginto account a nonlinearity of the third order. We introduce a method for Maxwell's equation transformation on thebasis of a complete set of projecting operators. The operators correspond to wave dispersion branches including thedirection of propagation. As the simplest result of applying the method, we derive a system...
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Dynamics Conscious Approach to Tribometer Design and Tribo-testing
PublicationIn the paper findings are discussed on the issue of dynamic characteristics of a tribometer as a factor influencing the result of the tribological experiment. An advanced approach to tribo-testing is attempted with integrated dynamic analysis of the tribometer and the sliding pair. The fundamental idea is explored of the tribometer being regarded as any machine in which friction is inflicted with all the resulting consequences...
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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study
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Influence of magnetic interaction on lattice dynamics of FeBO 3
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Recognition Dynamics of Cancer Mutations on the ERp57-Tapasin Interface
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A Database Schema for the Analysis of Global Dynamics of Multiparameter Systems
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Power System Dynamics. Stability and Control. 3rd edition
PublicationComprehensive, state-of-the-art review of information on the electric power system dynamics and stability. It places the emphasis first on understanding the underlying physical principles before proceeding to more complex models and algorithms. The book explores the influence of classical sources of energy, wind farms and virtual power plants, power plants inertia and control strategy on power system stability. The book cover...
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mechanical engineering education via projects in multibody dynamics
PublicationPraca prezentuje rozważania nad wykorzystaniem interdyscyplinarnych projektów bazujących na zasadach dynamiki układów wieloczłonowych, traktowanych tu jako rozwinięcie kursu klasycznej mechaniki. Celem dydaktycznym jest zebranie w jednym procesie dydaktycznym takich aspektów jak: możliwość wykorzystania poznanych teoretycznie równań do modelowania i analizy znanego mu obiektu rzeczywistego; umożliwienie formułowania i testowania...