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Search results for: VARIABLEFIDELITY SIMULATIONS
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UNRES-Dock—protein–protein and peptide–protein docking by coarse-grained replica-exchange MD simulations
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Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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Experimental and numerical simulations of flow and heat transfer in heat exchanger elements using liquid crystal thermography.
PublicationW artykule przedstawiono założenia oraz sposób prowadzenia eksperymentu i obliczeń numerycznych wymiany ciepła w modelu wymiennika ciepła przy użyciu termografii ciekłokrystalicznej.
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublicationThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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A study on microcrack monitoring in concrete: discrete element method simulations of acoustic emission for non-destructive diagnostics
PublicationThe research is focused on the monitoring of fracture evolution in concrete beams under three-point bending using the acoustic emission technique and the discrete element method. The main objective of the study was to numerically and experimentally investigate the mechanism behind the generation of elastic waves during acoustic emission events and their interaction with micro- and macro-cracking in concrete beams under monotonic...
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Broadening the scope of measurement and analysis of vibrations of an organ pipe employing intensity probe, simulations, and highspeed camera
PublicationThis paper shows an integrated approach to measure, analyze, and model phenomena occurring in an organ pipe driven by pressurized air. The aim of this paper is two-fold, i.e., to measure the pressure signal and the intensity field around the mouth by means of an intensity probe and to visualize and observe the motion of the air jet, which represents the excitation mechanism of the system. This is realized through two techniques,...
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Local response surface approximations and variable-fidelity electromagnetic simulations for computationally efficient microwave design optimisation
PublicationIn this study, the authors propose a robust and computationally efficient algorithm for simulation-driven design optimisation of microwave structures. Our technique exploits variable-fidelity electromagnetic models of the structure under consideration. The low-fidelity model is optimised using its local response surface approximation surrogates. The high-fidelity model is refined by space mapping with polynomial interpolation of...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublicationThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublicationParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Full-scale CFD simulations for the determination of ship resistance as a rational, alternative method to towing tank experiments
PublicationResults 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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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Finite element method simulations of various cases of crash tests with N2/W4/A steel road barrier
PublicationThe subject of this study is performance of N2/W4/A steel road safety barrier investigated in numerical simulations. System was checked under several types of initial conditions, which were assumed basing on the TB11 and TB32 normative crash tests. The main goal of present study is to investigate the relationship between initial conditions (angle and velocity) of the impact and the severity indices (associated to the vehicle occupant) during...
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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublicationThe 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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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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3D DEM simulations of monotonic interface behaviour between cohesionless sand and rigid wall of different roughness
PublicationArtykuł omawia wyniki metodą elementów dyskretnych (DEM) dotyczace zachowania się strefy kontaktu między bezkohezyjnym piaskiem a sztywną scianą o różnej szorstkości. Obliczenia wykonano dla dla różnej wysokości, nachylenia i rozstawu rowków wzdłuż sciany, które symulowały jej szorstkość. W symulacjach zmieniano dodatkowo ciśnienie pionowe i początkowy wskaźnik porowatosci piasku. Nacisk położono na wpływ szorstkości na mobilizowany...
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublicationThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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SIMULATING CALCIUM DIP EFFECT ON POST HARVEST QUALITY OF PEACHES
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Simulating Electron Transfer Attachment to a Positively Charged Model Peptide
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Hardware-in-the-Loop Simutation of the Synchronization Process of Electric Power Units.
PublicationPrzedstawiono nowoczesne urządzenia do badań synchronizatorów automatycznych w warunkach laboratoryjnych. Szczególną uwagę poświęcono systemowi wizualizacji tych urządzeń )przy ich pomocymożliwa jest ciągła kontrola, sterowanie i wizualizacja procesem synchronizacji w systemie elektroenergetycznym.
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Hybrid Laboratory of Radio Communication With Online Simulators and Remote Access
PublicationContribution: Two toolsets for the remote teaching of radio communication laboratory classes: 1) online simulators for individual work of students and 2) a remote access system to laboratory workstations for group work. Initial assumptions and method of implementation of both tools are presented. Background: The COVID-19 pandemic has forced a change in teaching at all levels of education. The specificity of practical classes, such...
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The use of a simulation model to analyze the impact of heavy transport generated by the port to the city traffic.
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Simulation of water flow in double -porosity soils on unstructured grids with the finite element method.
PublicationRozważa sie model przepływu wody w gruntowym ośrodku o podwójnej porowatości. Model matematyczny uzyskano poprzez zastosowanie teorii homogenizacji zastosowanej do gruntów o bardzo dużej różnicy przepuszczalności.
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Design and Simulation Verification of Low Power Wireless Charging Battery System for Electric Bicycle
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Numerical Simulation of Temperature Field in Steel under Action of Electron Beam Heating Source
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Simulation of Structure Formation Processes of Dissimilar Steels Welded Joints Using an Intermediate Layer
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Multi-Criteria Simulation-Optimization Analysis of Usage of Automated Parcel Lockers: A Practical Approach
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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Digital image transmission simulation using the PL-log-MAP turbo decoding algorithm
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Simulation of willow productivity based on radiation use efficiency, shoot mortality and shoot age
PublicationPraca przedstawia model matematyczny produktywności plantacji wiklinowych. Dokonano oceny efektywności wykorzystania radiacji słonecznej przez badane plantacje, optymalnie nawadniane i nawożone. Wyniki obliczeń i pomiarów wykazują dużą zgodność, chociaż nie zawszespełnione było wymaganie dotyczące optymalnych warunków wzrostu.
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On a method of modelling and simulation of vibration surveillance during ball end milling of flexible details
PublicationPraca dotyczy nadzorowania drgań podczas frezowania przedmiotów podatnych smukłym frezem kulistym, z uwzględnieniem zgodności parametrów modelu modalnego. Przeprowadzono analizę dynamiki procesu frezowania. Następnie przedstawiono analizę niestacjonarnego układu drgającego, w którym wyodrębniono podukłady: modalny, strukturalny i łączący. Do minimalizacji poziomu drgań zastosowano dopasowanie prędkości obrotowej wrzeciona do optymalnego...
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Simplified method of simulation of temperature field control system of induction heated calender rolls
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Simulation of large thrust-bearing performance at transient states, warm and cold start-up
PublicationThe start-up of a large hydrodynamic thrust bearing of a vertical hydrogenerator is one of the most critical situations during the lifetime of a bearing. Hydrodynamic load capacity is low due to low speed and higher thermal deformations of the pad. A new approach to the simulation of a hydrodynamic bearing is shown in this article. A combination of finite elements method and computational fluid dynamics is used to perform the transient...
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Simulation of fluid structure interaction in a novel design of high pressure axial piston pump
PublicationA novel type of an axial, piston-driven high pressure hydraulic pump with variable capacity marks a significant improvement in the area of the hydraulic machinery design. Total discharge from hydrostatic forces eliminates a need for a servomechanism, thus simplifying operation, reducing weight and introducing the possibility of the pump displacement control by computer. PWK-type pumps, invented in the Gdansk University of Technology,...
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NUMERICAL SIMULATION OF CRATER CREATING PROCESS IN DYNAMIC REPLACEMENT METHOD BY SMOOTH PARTICLE HYDRODYNAMICS
PublicationA theoretical base of SPH method, including the governing equations, discussion of importance of the smoothing function length, contact formulation, boundary treatment and finally utilization in hydrocode simulations are presented. An application of SPH to a real case of large penetrations (crater creating) into the soil caused by falling mass in Dynamic Replacement Method is discussed. An influence of particles spacing on method...
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A biochemical multi-species quality model of a drinking water distribution system for simulation and design
PublicationDrinking Water Distribution Systems (DWDSs) play a key role in sustainable development of modern society. They are classified as critical infrastructure systems. This imposes a large set of highly demanding requirements on the DWDS operation and requires dedicated algorithms for on-line monitoring and control to tackle related problems. Requirements on DWDS availability restrict the usability of the real plant in the design phase....
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SIMULATION AND EXPERIMENTAL RESEARCH OF CLAW POLE MACHINE WITH A HYBRID EXCITATION AND LAMINATED ROTOR CORE
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Comparative studies of manufacturing strategies within multi-machine production systems using simulation
PublicationZaprezentowano metodykę budowy struktur przestrzennych systemów produkcji typu gniazdowego wg zasad technologii grupowej, wykorzystując zaproponowane modele i algorytmy analizy zbiorów/relacji rozmytych. Generowane, z wykorzystaniem tych algorytmów, przebiegi procesów porównywano z przebiegami procesów w strukturach przestrzennych typu hybrydowego, tj. o wspólnych zasobach. Odnosząc się do zdefiniowanego studium przypadku, wykazano...
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Numerical simulation of rapidly varied water flow in the ´Wild River´ type water slide
PublicationPrzedstawiono numeryczną analizę przepływu w zjeżdżalni wodnej typu "Dzika Rzeka". Jako model matematyczny przyjęto równania przepływu wody płytkiej. Wobec szybkozmiennego ruchu wody do rozwiązania zastosowano metodę objętości skończonych. Numeryczną symulację przepływu wykonano na trójkątnej siatce niestrukturalnej. Wyniki obliczeń porównano z obserwacjami na obiekcie rzeczywistym zainstalowanym w parku wodnym w Sopocie. Dodatkowo...
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Model tests and numerical imulations of earth pressure of non - cohesive soil in 3D formulation.
PublicationW artykule przedstawiono wyniki badań modelowych i symulacji numerycznych parcia gruntu działającego na sztywne konstrukcje oporowe. Analizowano stan przestrzennego odkształcenia ośrodka niespoistego. Parcie czynne gruntu za- sypowego wywołano obrotem ściany oporowej wokół osi przechodzącej przez jej górną i dolną krawędź. Przedstawiono rozkład składowej stycznej i normalnej stanu naprężenia na powierzchni ściany wraz z analizą...
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Quality increase for single-welded joints of thin-walled structures by means of simulation modelling
PublicationThe Simulation calculation module and the SolidWorks software package have helped to define the optimal shape and dimensions of single-welded joints which may serve the basis for calculating the process parameters of welding. Having compared the models with different weld cross-sections the authors have defined that the weld height and width do not significantly affect the stress concentration, and the stress concentration and...
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Modelling and simulation analysis of process alternatives in the cellular manufacturing of axially symmetric parts [online]
PublicationAnalizowano procesy technologiczne (PT) alternatywnego wytwarzania określonego spektrum przedmiotów (PO) w zróżnicowanych systemach gniazdowych. Rozpatrzono warianty PT z operacjami zintegrowanej obróbki wiórowej kształtującej i obróbki wykańczającej poprzez nagniatanie, oraz wariantów z różnicowaniem operacji, w których obróbka wykańczająca realizowana jest w oddzielnych operacjach szlifowania. Dla potrzeb gniazdowej dekompozycji...
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On a method of modelling and simulation of vibration surveillance during ball end milling of flexible details
PublicationPraca dotyczy nadzorowania drgań podczas frezowania przedmiotów podatnych smukłym frezem kulistym, z uwzględnieniem zgodności parametrów modelu modalnego. Przeprowadzono analizę dynamiki procesu frezowania. Następnie przedstawiono analizę niestacjonarnego układu drgającego, w którym wyodrębniono podukłady: modalny, strukturalny i łączący. Do minimalizacji poziomu drgań zastosowano dopasowanie prędkości obrotowej wrzeciona do optymalnego...
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Simulation and experiments of high speed milling vibration surveillence with a use of changing spindle speed
PublicationPraca poświęcona jest nowemu podejściu do nadzorowania drgań wirujących narzędzi w nowoczesnych frezarkach. Przeprowadzono analizy dynamiczne skrawania smukłym frezem kulistym. Opisano dynamikę sterowanego układu nistacjonarnego. Jako rezultat sterowania optymalno-liniowego otrzymano program chwilowych zmian prędkości obrotowej pozwalający uzyskać redukację drgań. Metodę zweryfikowano eksperymentalnie na frezarce Alcera Gambin...