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Search results for: dynamika molekularna
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Tackling Air Pollution in Cities with Modelling and Simulation: Remote Group Model Building as an Educational Tool Supporting System Dynamics Modelling
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Phonon confinement and interface lattice dynamics of ultrathin high-k rare earth sesquioxide films: the case of Eu2O3 on YSZ(001)
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publicationw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublicationW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Redundantly Actuated 3RRR Parallel Planar Manipulator - Numerical Analyses of its Dynamics Sensitivity on Modifications of its Platform’s Inertia Parameters
PublicationIn the paper, numerical analyses, as well as dynamics of a complex mechanism, are presented. Two objectives are crucial for the paper: inverse dynamic model is needed (dedicated to be use in the model predictive controller); an identification method is searched (some trajectory parameters are controlled, when specific trajectory is tracked under an open-loop model-based control), as selected parameters must be identified for the...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublicationThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Wavepacket of the Universe and its Spreading
PublicationWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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Adaptacyjny regulator kursu statku z zastosowaniem metody backstepping
PublicationW układach morskich aplikacja nieliniowych technik adaptacyjnych do sterowania ruchem statku jest obecnie niezbędna aby uwzględnić występujące niepewności strukturalne i parametryczne. Jest to szczególnie istotne, ponieważ dynamika statku zależy od dużej masy i wpływu zakłóceń środowiskowych zarówno addytywnych jak i multiplikatywnych, wywołanych przez fale, wiatry i prądy oceaniczne. Artykuł obejmuje zagadnienie projektowania...
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Advanced Experimental and Numerical Analysis of Behavior Structural Materials Including Dynamic Conditions of Fracture for Needs of Designing Protective Structures
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Picomolar analysis of flavins in biological samples by dynamic pH junction-sweeping capillary electrophoresis with laser-induced fluorescence detection
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Influence of e-beam irradiation on the dynamic creep and fatigue properties of poly(aliphatic/aromatic-ester) copolymers for biomedical applications
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Structural Analysis and Dynamic Processes of the Transmembrane Segment Inside Different Micellar Environments—Implications for the TM4 Fragment of the Bilitranslocase Protein
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Dynamic mechanical properties and thermal degradation process of the compositions obtainedfrom unsaturated poly(ester urethanes) cross-linked with styrene
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Dynamic Properties of Two-Axle Freight Wagon with UIC Double-Link Suspension as a Non-smooth System with Dry Friction
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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The experimental identification of the dynamic coefficients of two hydrodynamic journal bearings operating at constant rotational speed and under nonlinear conditions.
PublicationHydrodynamic bearings are commonly used in ship propulsion systems. Typically, they are calculated using numerical or experimental methods. This paper presents an experimental study through which it has been possible to estimate 24 dynamic coefficients of two hydrodynamic slide bearings operating under nonlinear conditions. During the investigation, bearing mass coefficients are identified by means of a newly developed algorithm....
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The early failure of the gamma nail and the dynamic hip screw in femurs with a wide medullary canal. A biomechanical study of intertrochanteric fractures
PublicationBackground: Intertrochanteric fractures may occur in a bone with a wide medullary canal that may lead to significant mobility of a intramedullary nail, contrary to an extramedullary device. This study evaluates the Dynamic Hip Screw and the gamma nail in AO 31.A2.1 fractures in these circumstances. Methods: Synthetic femora with canals drilled to 18 mm were used. Five fixation types were examined: a 2 - hole and a 4 – hole Dynamic...
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Dynamic analysis of the impact of the wind spectrum according to the theory of Davenport for lightweight structures of the roof in sports hall Czyzyna in Cracow.
PublicationThe main aim of this analysis is to characterize numerical simulations connected with modeling dynamic influence of wind on the lightweight structures of the roof in sports hall – “Czyżyna”. This hall is built in Cracow. The article also involves the proposals of the solutions connected with dynamic influence of the wind – Davenport’s method has been used. These proposals have not been taken into consideration at the detailed engineering...
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Study on surface termination of boron-doped diamond electrodes under anodic polarization in H2SO4 by means of dynamic impedance technique
PublicationAnodic oxidation is a popular way to modify termination bonds at boron doped diamond electrodes altering their electrochemical and physicochemical properties. Our studies, performed with dynamic electrochemical impedance spectroscopy technique, supported with X-ray photoelectron spectroscopy and ellipsometry analysis prove its utility in continuous on-line monitoring of impedance changes on the electrode surface under polarization...
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Fault detection and diagnostics of complex dynamic systems using Gaussian Process Models - nuclear power plant case study
PublicationThe article examines the use of Gaussian Process Models to simulate the dynamic processes of a Pressurized Water nuclear Reactor for fault detection and diagnostics. The paper illustrates the potential of Gaussian Process Models as a tool for monitoring and predicting various fault conditions in Pressurized Water nuclear Reactor power plants, including reactor coolant flow and temperature variations, deviations from nominal working...
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Finite element modeling of plastic hinges based on ductility demand-capacity method using nonlinear material for dynamic analysis
PublicationThe article discusses modeling plastic hinges in reinforced concrete interme-diate supports using finite elements methods. The ductility demand-capacitymethod was used to determine the geometrical parameters of cross-section plas-ticization zones, their ability to move and rotate, as well as their ductility. Dueto the varied geometry and stiffness of the supports and their nonlinear behav-ior under dynamic load, this method was...
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Incremental dynamic analysis and fragility assessment of buildings founded on different soil types experiencing structural pounding during earthquakes
PublicationThe effect of the soil type on buildings experiencing pounding during earthquakes is investigated in this study using the incremental dynamic analysis and fragility assessment methods. Three 3-D structures with different number of storeys (4, 6 and 8) were considered in this study. Three pounding scenarios between these three buildings were taken into account, i.e. pounding between 4-storey and 6-storey buildings, between 4-storey...
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Modeling of Electrodynamic Phenomena in an Ultra-Rapid Inductive–Dynamic Actuator as Applied to Hybrid Short-Circuit Breakers - A Review Study
PublicationThis article is a study of the research development of electrodynamic phenomena occurring in ultra-fast electrodynamic drives. These types of linear drives are among the fastest, not only because of the huge accelerations achieved, but, above all, because of the extremely short reaction time. For this reason, electrodynamic drives are used in hybrid short-circuit breakers. The phenomena occurring in this type of drive are actually...
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The impact of air humidity on the operation of proton exchange membrane fuel cells determined using dynamic electrochemical impedance spectroscopy
PublicationThis paper describes the changes in the fuel cell impedance across a range of current loads and humidity changes. The changes of each equivalent circuit parameters representing specific processes occurring in fuel cells, as a function of humidity and current changes, were determined. Within the combined scope of current and humidity, the optimal working conditions of the cells were determined, corresponding to the lowest impedance...
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Bending analysis of functionally graded nanoplates based on a higher-order shear deformation theory using dynamic relaxation method
PublicationIn this paper, bending analysis of rectangular functionally graded (FG) nanoplates under a uniform transverse load has been considered based on the modified couple stress theory. Using Hamilton’s principle, governing equations are derived based on a higher-order shear deformation theory (HSDT). The set of coupled equations are solved using the dynamic relaxation (DR) method combined with finite difference (FD) discretization technique...
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Dynamic Route Discovery Using Modified Grasshopper Optimization Algorithm in Wireless Ad-Hoc Visible Light Communication Network
PublicationIn recent times, visible light communication is an emerging technology that supports high speed data communication for wireless communication systems. However, the performance of the visible light communication system is impaired by inter symbol interference, the time dispersive nature of the channel, and nonlinear features of the light emitting diode that significantly reduces the bit error rate performance. To address these problems,...
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Dynamic mechanical properties and flexing fatigue resistance of tire sidewall rubber as function of waste tire rubber reclaiming degree
PublicationA stepwise downsizing method of gel particles in reclaimed rubber to a micro-nano scale and its excellent dynamic performance in tire sidewall were introduced by this work. The results showed that the size of gel particles decreased from several micrometers to micro-nanometers with the increase of reclaiming degree, accompanied by reduced molecular weight and widened molecular weight distribution of sol fraction. The addition of...
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Jedno- i wielordzeniowe heteroleptyczne silanotiolany Co(II) i Ni(II) - badania strukturalne, spektroskopowe i magnetyczne
PublicationDoniesienia literaturowe wskazują na możliwość zastosowania związków kompleksowych Co(II) i Ni(II) jako jednocząsteczkowe magnesy molekularne (SMM). Wysiłki naukowców skupiają się na poznaniu zależności pomiędzy strukturą molekularną związków, a ich właściwościami magnetycznymi. Znane są przykłady związków typu SMM opartych na jonach Co(II) i Ni(II), w których metal koordynowany jest przez miękkie S-donorowe ligandy tiolanowe,...
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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Current understanding of the effects of inspiratory resistance on the interactions between systemic blood pressure, cerebral perfusion, intracranial pressure, and cerebrospinal fluid dynamics
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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublicationPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Electromagnetic Control and Dynamics of Generalized Burgers’ Nanoliquid Flow Containing Motile Microorganisms with Cattaneo–Christov Relations: Galerkin Finite Element Mechanism
PublicationIn our research work, we have developed a model describing the characteristics of the bio-convection and moving microorganisms in the flows of a magnetized generalized Burgers’ nanoliquid with Fourier’s and Fick’s laws in a stretchable sheet. Considerations have been made to Cattaneo–Christov mass and heat diffusion theory. According to the Cattaneo–Christov relation, the Buongiorno phenomenon for the motion of a nanoliquid in...
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Investigation of the Dynamism of Nanosized SOA Particle Formation in Indoor Air by a Scanning Mobility Particle Sizer and Proton-Transfer-Reaction Mass Spectrometry
PublicationTerpenes are VOCs of particular importance, since they are emitted from a wide range of indoor sources and are considered to be precursors of Secondary Organic Aerosol (SOA) formation. It has been proven that SOA particles, especially nanosized ones, pose a threat to human health. In this research, experiments with the application of an environmental chamber and real-time measurement techniques were carried out to investigate in...
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An interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and chlorine concentration measurement errors
PublicationThe design of an interval observer for estimation of unmeasured state variables with application to drinking water distribution systems is described. In particular, the design process of such an observer is considered for estimation of the water quality described by the concentration of free chlorine. The interval observer is derived to produce the robust interval bounds on the estimated water quality state variables. The stability...
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Identification and characterization of single-stranded-DNA-binding proteins from Thermus thermophilus and Thermus aquaticus - new arrangement of binding domains
PublicationOkreślono molekularne właściwości białek SSB-podobnych z Thermus thermophi-lus i T. aquaticus. Zbadano aktywność białek oraz termostabilność. Ponadto, dowiedziono homodimeryczność obu białek i ustalono minimalną sekwencję wiążącą ssDNA.
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A Dynamic Forecast Demand Scenario Analysis to Design an Automated Parcel Lockers Network in Pamplona (Spain) Using a Simulation-Optimization Model
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Dynamic mechanical properties and thermal degradation process of the compositions obtained from unsaturated poly(ester urethanes) cross-linked with styrene
PublicationW pracy przedstawiono właściwości dynamiczno-mechaniczne oraz stabilność termiczną poli(estro uretanów) sieciowanych styrenem. Badane poli(estro uretany) syntetyzowano z nienasyconych oligomeroli opartych na cis-2-buten-1,4-diolu oraz 4,4`-diizocyjanianie difenylometanu. Wyniki badań dynamicznych właściwości mechanicznych otrzymanych poliuretanów potwierdziły separację fazową uzyskanych kompozycji. W pracy przedstawiono również...
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Thermal decomposition of some aromatic azomonoethers. Part II. Non-isothermal study of three liquid crystals in dynamic air atmosphere
PublicationW ramach pracy zweryfikowano stabilność termiczną trzech barwników azowych o właściwościach ciekłokrystalicznych - potencjalnych prekursorów do otrzymywania warstw stosowanych w optyce nieliniowej. Zarejestrowano przebiegi TG, DTG, DTA oraz DSC jak również analizowano skład gazów powstających podczas rozpadu za pomocą przystawki FTIR. Przeprowadzono analizę kinetyki rozkładu, wyznaczając energię aktywacji procesu.
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Dynamic electrochemical impedance spectroscopy and polarization studies to evaluate the inhibition effect of benzotriazole on copper-manganese-aluminium alloy in artificial seawater
PublicationPrzeprowadzono badania wpływu benzotriazolu (BTA) na korozję nowego typ mosiądzu (CMA) w środowisku syntetycznej wody morskiej przy użyciu dynamicznej elektrochemicznej spektroskopii impedancyjnej (DEIS), techniki polaryzacji rezystancyjnej i ekstrapolacji krzywych Tafela. Wyniki pomiarowe otrzymane przy użyciu tych metod wskazują spadek szybkości korozji wraz ze wzrostem stężenia BTA. Wskazuje to na inhibicyjne własności BTA w...
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Analytical method of determining dynamic properties of thermocouples used in measurements of quick – changing temperatures of exhaust gases in marine diesel engines
PublicationThe article presents selected issues of mathematical modeling of heat exchange between the thermocouple and the exhaust gas flowing them, in unsteady conditions. On the way of energy balancing consideration of thermodynamic processes developed differential equations describing the dynamic properties for three versions of the design sheathed thermocouples: with weld isolated from the sheath, with weld welded the sheath and with...
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One year performance evaluation of low volume road with cold recycled base course on the basis of FWD and Dynamic Modulus tests
PublicationArticle presents results of assessment of performance of trial section of flexible pavement with cold recycled base constructed on low volume road within typical contract conditions. Performance evaluation was made based on Falling Weight Deflectometer (FWD) test performed during construction stage – 2 times on the top of cold recycled base course – 28 and 180 days after compaction of base course and 2 times on the top of the wearing...
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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublicationThis article studied the effects of pin angle on heat generation and temperature distribution during friction stir welding (FSW) of AA1100 aluminum alloy and St-14 low carbon steel. A validated computational fluid dynamics (CFD) model was implemented to simulate the FSW process. Scanning electron microscopy (SEM) was employed in order to investigate internal materials’ flow. Simulation results revealed that the mechanical work...