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Search results for: SOLITON DYNAMICS
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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Expansion and population dynamics of a non-native invasive species: the 40-year history of American mink colonisation of Poland
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A systematic approach to understand hydrogeochemical dynamics in large river systems: Development and application to the River Ganges (Ganga) in India
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Dynamics of cutting power during sawing with circular saw blades as an effect of wood properties changes in the cross section
PublicationIn the paper the effect of the method calculation upon the cutting power is presented. In computations were used models in which fracture toughness was incorporated. The comparison concerned models as follows: FM-CM – classic model in which the sum of all uncut chip thicknesses of the simultaneously teeth engaged represented the mean uncut chip thickness, FM-FDM – full dynamical model in which besides variable uncut chip thickness...
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Diagnostics of UV Nanosecond Laser Generated Plasma Plume Dynamics in Ambient Air Using Time-Resolved Imaging
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublicationAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Independent dynamics of low, intermediate, and high frequency spectral intracranial EEG 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 frequency ranges are coordinated across the space of the human cortex and time of memory processing is inconclusive. They can either be coordinated together across the frequency spectrum at the same cortical site and time or induced independently in particular bands. We used a large dataset of human intracranial...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative 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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High frequency dynamics of an isotropic Timoshenko periodic beam by the use of the Time-domain Spectral Finite Element Method
PublicationIn this work results of numerical simulations and experimental measurements related to the high frequency dynamics of an aluminium Timoshenko periodic beam are presented. It was assumed by the authors that the source of beam structural periodicity comes from periodical alterations to its geometry due to the presence of appropriately arranged drill-holes. As a consequence of these alterations dynamic characteristics of the beam...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublicationHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Fatigue resistance investigation of the mb46 plain bearings under conditions of dynamic loadings
PublicationOdporność materiału łożyskowego MB46 na pęknięcia zmęczeniowe badano na stanowisku SMOK, w którym generowane jest zmienne jednokierunkowe obciążenie badanego łożyska. Materiał łożyskowy MB46 składa sie z warstwy brązu CuPb22Sn 3 spiekanego na taśmie stalowej, stanowiącej podłoże. Na warstwę brązu nałożona jest galwanicznie cienka warstwa stopu SnCu6 stanowiąca powłokę. Każde z badanych łożysk poddawane było 20-godzinnemu testowi...
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Time Domain Modeling of Propeller Forces due to Ventilation in Static and Dynamic Conditions
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Image Quality Assessment Tool for Conventional and Dynamic Magnetic Resonance Imaging Acquisitions
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Web-based GIS technologies dedicated for presenting semi-dynamic geospatial data
PublicationSieciowe technologie prezentacji danych przestrzennych przeżywają aktualnie rozkwit spowodowany między innymi spadającymi cenami sprzętu komputerowego. Wynikający z tego wzrost wydajności domowych i biurowych stacji roboczych pozwala na praktyczne zastosowanie czasochłonnych algorytmów wizualizacji i przetwarzania skomplikowanych danych rastrowych i wektorowych. Niniejszy artykuł omawia wybrane technologie sieciowej prezentacji...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Static and dynamic superheated water extraction of essential oil components fromThymus vulgarisL.
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The method of improving the dynamic range of jitter analyzers in optical-fiber transmission systems
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models
PublicationW artykule opisano wzrost klastrów krytycznych w ramach klasycznego podejścia fenomenologicznego oraz dynamiczno-molekularnego (MD). Została wyprowadzona nowa formuła opisujaca liczbę klastrów krytycznych. Sformułowano równania opisujace wczesne etapy wzrostu kropli o rozmiarach krytycznych. Opisano wyniki symulacji dynamiczno-molekularnych powstawania klastrów w jednorodnej parze przesyconej oraz podano czasowe zmiany rozkładu...
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Analysis od dynamic loads on lightweight footbridge caused by lorry passing underneath
PublicationW artykule przedstawiono analizę drgań lekkiej kładki dla pieszych wywołanych przejazdem ciężarówki z dużą prędkością pod spodem konstrukcji.
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Quantitative active dynamic thermal ir-imaging and thermal tomography in medical diagnostics
PublicationPraca dotyczy nowych technik obrazowania w diagnostyce medycznej, wykorzystując przetwarzanie obrazów termicznych rejestrowanych w podczerwieni. Opisano właściwości termiczne tkanek biologicznych, omówiono medele termiczne i zdefiniowano zastępcze parametry syntetyczne, metody pomiarów i stosowane urządzenia. Omówiono procedury akwizycji danych i ich przetwarzania. Wprowadzono pojęcie tomografii termicznej. Opisano przeprowadzone...
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Precision surface characterization for finish cylindrical milling with dynamic tool displacements model
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Improved estimation of dynamic modulus for hot mix asphalt using deep learning
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Dynamic Analysis of an Enhanced Multi-Frequency Inertial Exciter for Industrial Vibrating Machines
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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Quantitative Active Dynamic Thermal IR-Imaging and Thermal Tomography in Medical Diagnostic
PublicationPrinciples of Active dynamic thermal (ADT) IR-imaging and Thermal Tomography are described in details. Basic medical applications of this new modality are also discussed.
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Investigation of buckling resistance of columns using non-linear static and dynamic analysis
PublicationThe aim of this paper is to investigate the stability process in an axially compressed column using a static and dynamic finite element analysis by taking both the geometric and material non-linearity into account. The perfect column and column with geometric imperfections were analysed. The linear buckling analyses were used to obtain the lowest buckling load and shapes of buckled forms that were taken into account as initial...
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Oil removal from polluted soil by washing with surfactants solutions in dynamic conditions
PublicationFor washing of the oil from polluted soil surfactants solutions were applied. In a research a nonionic synthetic surfactant - polyoxyethylene ether of synthetic fatty alcohol (Rokanol NL6), rhamnolipid biosurfactant JBR 425 (Jeneil Biosurfactant Co. LLC) and their mixtures were used. Results of oil removal from peat soil and sand with mixtures of surfactants solutions at concentration 0,5 g/dm...
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Experimental determination of dynamic properties of cylindrical steel tank model filled with liquid
PublicationIn technical branches, such as chemical or petroleum industries, cylindrical steel tanks are essential structures used for storage of liquid products. Any failure might have disastrous consequences, therefore their safety and reliability is essential. The aim of the present paper is to show the results of the experimental study which has been conducted on a scaled model of a real tank used in Poland. The investigation was carried...
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The new footbridge in city of Cracow dynamic design and final verification in test loading
PublicationArtykuł przedstawia rozwój projektu kładki od formy architektonicznej do ostatecznego kształtu konstrukcji.
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Fuzzy rule-based dynamic gesture recognition employing camera & multimedia projector
PublicationIn the paper the system based on camera and multimedia projector enabling a user to control computer applications by dynamic hand gestures is presented. The main objective is to present the gesture recognition methodology which bases on representing hand movement trajectory by motion vectors analyzed using fuzzy rule-based inference. The approach was engineered in the system developed with J2SE and C++ / OpenCV technology. OpenCV...
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Evaluation of fouling potential of nanofiltration membranes based on the dynamic contact angle measurements
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Dynamic stability and spatial heterogeneity in the indyvidual-based modelling of a Lotka-Volterra gas.
PublicationPrzedstawiono wyniki symulacji systemu drapieżnik-ofiara. Dynamika populacji jest opisana oddziaływaniami typu Lotki Volterry ala uzyskane efekty przestrzenne różnia się od rozwiązań równań Lotki Voltery. Do analizy wyników symulacji uzyto miary entropii i korelacji. Entropia oscyluje w rytmie zgodnym z całą populacją, zaś średnie wartości korelacji skrosnej są zależne od rozmiarów okna obserwacji.
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models.
PublicationOpisano proces kondensacji pary wodnej w ujĘciu fenomenologicznymi dynamiczno-molekularnym. Wczesne fazy wzrostu klastra opisano w ramach klasycznej teorii Hertza-Knudsena. Obszernie przedstawiono wyniki symulacji dynamiczno-molekularnych zjawiska kondensacji pary wodnej z jednorodnej fazy gazowej (przebieg powstawania małych klastrów H2O i szybkość wzrostu klastrów ponadkrytycznych).
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Static and dynamic properties of light PU foam for building the shallow river barges
PublicationPrzedstawiono wyniki badań wytrzymałości statycznej na rozciąganie, ściskanie i ścinanie oraz zmęczeniowej przy obciążeniach ściskających jednostronnie tętniących pian poliuretanowych o gęstości 53 i 62 kg/m3, mierzonych w kierunku podłużnym i prostopadłym do kierunku wzrostu piany w procesie jej otrzymywania. Stwierdzono wyraźną anizotropię własności mechanicznych piany. Obserwowano znacznie silniejsze zniszczenie zmęczeniowe...
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Electrochemical Evaluation of Sustainable Corrosion Inhibitors via Dynamic Electrochemical Impedance Spectroscopy
PublicationFinding suitable measurement methods for the effective management of electrochemical problems is of paramount importance, particularly for improving efficiency in corrosion protection. The need for accurate measurement techniques specific to nonstationary conditions has long been recognized, and promising approaches have emerged. This chapter introduces dynamic electrochemical impedance spectroscopy as a novel advancement in electrochemistry...
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Nonlocalized thermal behavior of rotating micromachined beams under dynamic and thermodynamic loads
PublicationRotating micromachined beams are one of the most practical devices with several applications from power generation to aerospace industries. Moreover, recent advances in micromachining technology have led to huge interests in fabricating miniature turbines, gyroscopes and microsensors thanks to their high quality/reliability performances. To this end, this article is organized to examine the axial dynamic reaction of a rotating...
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On dynamic modeling of piezomagnetic/flexomagnetic microstructures based on Lord–Shulman thermoelastic model
PublicationWe study a time-dependent thermoelastic coupling within free vibrations of piezomagnetic (PM) microbeams considering the flexomagnetic (FM) phenomenon. The flexomagneticity relates to a magnetic field with a gradient of strains. Here, we use the generalized thermoelasticity theory of Lord–Shulman to analyze the interaction between elastic deformation and thermal conductivity. The uniform magnetic field is permeated in line with...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublicationThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Dynamic simulation as a tool for evaluation of the nitrogen removal capabilities at the "Gdańsk-Wschód" WWTP
PublicationCelem badań było przedstawienie możliwości zastosowania złożonego modelu biokinetycznych ASM2d do symulacji procesu usuwania azotu w oczyszczalni ścieków ''Wschód'' w Gdańsku. Szybkość procesów nitryfikacji i denitryfikacji została wyznaczona w warunkach laboratoryjnych za pomocą tzw. testów zlewkowych. Wyniki tych badań zostały wykorzystane do kalibracji modelu, w trakcie której zmieniano wartości tylko 5 parametrów kinetycznych....
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Dynamic control of the receiving beam horizontal cross-section in the side scan sonar
PublicationW skonstruowanych przed kilkunastu laty a obecnie modernizowanych sonarach bocznych jako jeden z zabiegów modernizacyjnych wprowadzono dynamiczną regulację kąta rozwarcia odbiorczej charakterystyki kierunkowej w przekroju horyzontalnym. Regulacja taka zapewnia quasi-stałą rozdzielczość liniową sonaru (zamiast stałej rozdzielczości kątowej) przy odbiorze sygnałów echa ze wzrastających odległości od wykrywanych celów. W efekcie tego...
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Comparison of corrosion resistance of al-alloys by means of dynamic electrochemical impedance spectroscopy
PublicationPrzeprowadzono badania metodą dynamicznej elektrochemicznej spektroskopii impedancyjne stopów 1100 i 5162. Zaproponowano zastępcze modele elektryczne opisujące zachowanie się stopów w warunkach ekspozycji w roztworach zawierających wysokie stężenie jonów chlorkowych. Wyznaczono zmiany podstawowych parametrów elektrycznych układów zastępczych od potencjału. Stwierdzono wyższą podatność na korozję stopu 5162 w porównaniu ze stopem...
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A proposition of the computational model for the dynamic analysis of stress and strain distribution in the hip joint
PublicationCelem pracy jest sformułowanie zadania modelowania dynamiki odkształceń i rozkładu naprężeń stawu biodrowego, a w szczególności kości udowej, pod wpływem sił mięśniowych oraz zadanych sił zewnętrznych. Rozwiązanie tego zadania pozwoli wyjaśnić niektóre zjawiska np. jakie ruchy kości udowej oraz jakie materiały użyte do jej alloplastyki są przyczyną urazów i poważnych uszkodzeń. Omówiono problemy związane z zastosowaniem metody...
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Simulation Results of Dynamic Capacity Reallocation in Hierarchical Cell Structure of UMTS Network
PublicationIn the paper simulation results of dynamic capacity reallocation between different layers of hierarchical cell structure of UMTS network has been described. This approach for load management seems to be useful for improving the resource utilization perfmorance.
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Linear Time-Varying Dynamic-Algebraic Equations of Index One on Time Scales
PublicationIn this paper, we introduce a class of linear time-varying dynamic-algebraic equations (LTVDAE) of tractability index one on ar- bitrary time scales. We propose a procedure for the decoupling of the considered class LTVDAE. Explicit formulae are written down both for transfer operator and the obtained decoupled system. A projector ap- proach is used to prove the main statement of the paper and sufficient conditions of decoupling...