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Wyniki wyszukiwania dla: DYNAMICS SIMULATION
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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2D numerical simulation of tear film dynamics: Effects of shear-thinning properties
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Study on population dynamics for triple-linked food chain using a simulation-based approach
PublikacjaThe procedures based on simulation have become a feasible testing method that does not require investing valuable resources to create a concrete prototype, especially with the increasing computational power of computers. Thus, design changes can be adopted and design errors can be fixed before it is too late. Simulation turns to be a cheap, safe and often more acceptable from an ethical perspective. In our work we summarize the...
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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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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
PublikacjaAmino 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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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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Simulation Studies of Control Systems for Doubly Fed Induction Generator Supplied by the Current Source Converter
PublikacjaThe control system for a Doubly Fed Induction Generator (DFIG) supplied by a grid-connected Current Source Converter (CSC) is presented in this paper. Nonlinear transformation of DFIG model to the multi-scalar form is proposed. The nonlinear control strategy of active and reactive power of DFIG is realized by feedback linearization. In the proposed control scheme, the DFIG model and CSI parameters are included. Two Proportional-Integral...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublikacjaOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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A compartment model of alveolar–capillary oxygen diffusion with ventilation–perfusion gradient and dynamics of air transport through the respiratory tract
PublikacjaThis paper presents a model of alveolar–capillary oxygen diffusion with dynamics of air transport through the respiratory tract. For this purpose electrical model representing the respiratory tract mechanics and differentia equations representing oxygen membrane diffusion are combined. Relevant thermodynamic relations describing the mass of oxygen transported into the human body are proposed as the connection between these models,...
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A NUMERICAL STUDY ON THE DYNAMICS OF DENGUE DISEASE MODEL WITH FRACTIONAL PIECEWISE DERIVATIVE
PublikacjaThe aim of this paper is to study the dynamics of Dengue disease model using a novel piecewise derivative approach in the sense of singular and non-singular kernels. The singular kernel operator is in the sense of Caputo, whereas the non-singular kernel operator is the Atangana–Baleanu Caputo operator. The existence and uniqueness of a solution with piecewise derivative are examined for the aforementioned problem. The suggested...
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Simulation of large thrust-bearing performance at transient states, warm and cold start-up
PublikacjaThe 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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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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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublikacjaThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Generating optimal paths in dynamic environments using RiverFormation Dynamics algorithm
PublikacjaThe paper presents a comparison of four optimisation algorithms implemented for the purpose of finding the shortest path in static and dynamic environments with obstacles. Two classical graph algorithms –the Dijkstra complete algorithm and A* heuristic algorithm – were compared with metaheuristic River Formation Dynamics swarm algorithm and its newly introduced modified version. Moreover, another swarm algorithm has been compared...
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Real-time simulator of agricultural biogas plant
PublikacjaThis article presents a real-time simulator of an agricultural biogas plant. The project contains biogas and biomass circuits simulation, as well as heating circuit simulation with a complete control system and visualization interface of the whole process. The software tool used to simulate the plant work is CFD (Computational Fluid Dynamics), which enables a user to create and test simulation objects based on fundamental physical...
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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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Robust Monitoring of Water Quality in Drinking Water Distribution System
PublikacjaThe paper develops a novel open loop set bounded observer for robust estimation of water quality in DWDS based on the advanced nonlinear quality dynamics model including disinfections by-products (DBPs). The observer utilises a cooperativeness of the quality dynamics model and is computationally efficient, hence applicable to on-line quality monitoring. The simulation results illustrate its good and sustainable performance.
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Optimization of hydrodynamic vortex separator for removal of sand particles from storm water by computational fluid dynamics
PublikacjaStorm water treatment has been gradually acknowledged for the removal of pollutants from urban areas using the hydro cyclone separation technique. The separation efficiency of the hydrodynamic vortex separator (HDVS) is a complex phenomenon. With the aim enhance the separation potency of HDVS for storm runoff to get rid of sand particles, the HDVS with different structural configurations was studied by computational fluid dynamics....
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublikacjaThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
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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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Mathematical Models in Design Process of Ship Bow Thrusters
PublikacjaThe paper describes an application of simulation models for computer-aided design of ship bow thrusters. Generation of simulation models of ship bow thruster requires development and verifying of mathematical models of system component elements. Using the results of simulation the expert system is able to determine, that the rules of classification societies are met. Design procedures and mathematical models are part of an expert...
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Mathematical Models in Design Process of Ship Bow Thrusters
PublikacjaThe presentation is about an application of simulation models for computer-aided design of ship bow thrusters. Generation of simulation models of ship bow thruster requires development and verifying of mathematical models of system component elements. Using the results of simulation the expert system is able to determine, that the rules of classification societies are met. Design procedures and mathematical models are part of an...
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Degradation of a nano-cutting tool: an MD simulation
PublikacjaW pracy przedstawiono wyniki symulacji wielokrotnego oddziaływania realistycznie ukształtowanego ostrza tnącego z modelowym, nieskończenie twardym ziarnem, przy zastosowaniu metody dynamiki molekularnej. Ostrze składało się z kilkuset tysięcy atomów metalu fcc, traktowanego za pomocą potencjału Suttona-Chena, przesuwane było ze stałą prędkością 20 m/s. Obserwowane deformacje plastyczne pojawiające się na skutek kontaktu ostrza...
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How much a geometrical model of a honeycomb seal can be simpli ed in the CFD calculation
PublikacjaThis paper presents the inuence of geometry simplication on the results obtained in the computational fluid dynamics simulation. The subject of simulation was part of the honeycomb seal located at the inlet to high pressure part of a steam turbine. There were three different geometrical models assumed in the calculations. First one was two-dimensional case and two others were three dimensional, one with the radius of curvature...
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Modular power converter with superconducting magnetic energy storage for electric power distribution system — Analysis and simulation
PublikacjaThis paper describes selected issues concerning realization of energy storage system (ESS) designed to operate in power distribution system. This paper presents a modular approach of 300 kVA power converter operating with superconducting magnetic energy storage (SMES), which gives high dynamics together with high power and suitable capability for instantaneous energy storage. Analysis and simulation studies of selected power converter...
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BACTERIAL INACTIVATION VIA LASER-DRIVEN GOLD NANOPARTICLE HEATING: SIMULATION AND ANALYSIS
PublikacjaThis study utilizes CFD technique to simulate the inactivation of E. coli bacteria within a microfluidic chamber, employing gold nanoparticles irradiated by a laser beam. Employing a single-phase model, the presence of bacteria is considered by treating thermal properties in the governing equations as effective, combining those of water and bacteria using established correlations from scientific literature. The conversion of light...
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Application of the finite element methods in long-term simulation of the multi-physics systems with large transient response differences
PublikacjaApplication of the Finite Element Method (FEM) and the Multibody Dynamics Method allows analyzing of complex physical systems. Complexity of the system could be related both to the geometry and the physical description of phenomenon. The metod is the excellent tool for analyzing statics or dynamics of the mechanical systems, and permits tracking of Multi Body System (MBS) transient response for the long-term simulations and application...
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FPGA Based Real Time Simulations of the Face Milling Process
PublikacjaThe article presents a successful implementation of the milling process simulation at the Field-Programmable Gate Array (FPGA). By using FPGA, very rigorous Real-Time (RT) simulation requirements can be met. The response time of the FPGA simulations is significantly reduced, and the time synchronization is better than in a typical RT system implemented in software. The FPGA-based approach is characterized by enormous flexibility...
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Agent-based social network as a simulation of a market behaviour
PublikacjaRecent years and the outbreak of world's economic crisis in 2008 proved the crucial importance of reliable analysis of market dynamics. However, werarely apply models of proper detail level (the global prosperity forecast of 2007 can be seen as a grim proof). The behaviour of individuals and companies is far from being ideal and rational. Many claims that the economic paradigm of rational expectations (coming from J. Muth and R....
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublikacjaFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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A Numerical Model Study on Ice Boom in a Coastal Lake
PublikacjaA numerical study on the effectiveness of the proposed ice boom to be installed near the entrance of Lake Notoro, Hokkaido, Japan to prevent sea ice moving into the lake is presented. A two-dimensional hydro–ice dynamics model was modified to allow for the treatment of ice-boom interaction with the effect of tidal current. The numerical model is a coupled hydrodynamic and ice dynamic model. The ice dynamic component uses a Lagrangian...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublikacjaThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-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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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman 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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Hierarchical dissolved oxygen control for activated sludge processes
PublikacjaA hierarchical controller for tracking the dissolved oxygen reference trajectory in activated sludge processes is proposed and investigated. The removal of nitrogen and phosphorous from wastewater is considered. Typically, an aeration system itself is a complicated hybrid nonlinear dynamical system with faster dynamics compared to the internal dynamics of the dissolved oxygen in a biological reactor. It is a common approach to...
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Comparison of Two Nonlinear Predictive Control Algorithms for Dissolved Oxygen Tracking Problem at WWTP
PublikacjaThe wastewater treatment plant is classified as a complex system, due to its nonlinear dynamics, large uncertainty of disturbance inputs, multiple time scales in the internal process dynamics, and multivariable structure. The aeration process, in turn, is an important and expensive part of wastewater treatment plant operation. All operating parameters of the aeration in biological processes are to be precisely controlled to provide...
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A hierarchical observer for a non-linear uncertain CSTR model of biochemical processes
PublikacjaThe problem of estimation of unmeasured state variables and unknown reaction kinetic functions for selected biochemical processes modelled as a continuous stirred tank reactor is addressed in this paper. In particular, a new hierarchical (sequential) state observer is derived to generate stable and robust estimates of the state variables and kinetic functions. The developed hierarchical observer uses an adjusted asymptotic observer...
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Parameter and delay estimation of linear continuous-time systems
PublikacjaIn this paper the problem of on-line identification of non-stationary delay systems is considered. Dynamics of supervised industrial processes is described by ordinary differential equations. Discrete-time mechanization of their continuous-time representations is based on dedicated finite-horizon integrating filters. Least-squares and instrumental variable procedures implemented in recursive forms are applied for simultaneous identification...
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Analysis of inductive power transfer systems for variable air gap and voltage supply frequency
PublikacjaThe paper describes an IPT system, by which electrical energy may be transmitted through a large air gap between coils without electrical connection. It presents theoretical and simulation analysis of IPT, which allows for supplying a receiver in the conditions of slow, in relation to the dynamics of power supply, changes in dimension of the air gap. The influence of frequency characteristics of the system on the possible selection...
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A Time Delay Controller Included Terminal Sliding Mode and Fuzzy Gain Tuning for Underwater Vehicle-Manipulator Systems
PublikacjaAn improved Time Delay Control (TDC) method for an Underwater Vehicle-Manipulator System (UVMS) is proposed. The proposed controller consists of three terms: a time-delay-estimation term that cancels nonlinearities of the UVMS dynamics, a Terminal Sliding Mode (TSM) term that provides a fast response and a PID term that reduces the tracking error. In addition the proposed controller uses fuzzy rules to adaptively tune the gains...
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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublikacjaThis 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...
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Parameter and delay estimation of linear continuous-time systems
PublikacjaIn this paper the problem of on-line identification of non-stationary delay systems is considered. Dynamics of supervised industrial processes is usually described by ordinary differential equations. Discrete-time mechanization of their continuous-time representations is based on dedicated finite-horizon integrating filters. Least-squares and instrumental variable procedures implemented in recursive forms are applied for simultaneous...
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On–line Parameter and Delay Estimation of Continuous–Time Dynamic Systems
PublikacjaThe problem of on-line identification of non-stationary delay systems is considered. The dynamics of supervised industrial processes are usually modeled by ordinary differential equations. Discrete-time mechanizations of continuous-time process models are implemented with the use of dedicated finite-horizon integrating filters. Least-squares and instrumental variable procedures mechanized in recursive forms are applied for simultaneous...
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A robust sliding mode observer for non-linear uncertain biochemical systems
PublikacjaA problem of state estimation for a certain class of non-linear uncertain systems has been addressed in this paper. In particular, a sliding mode observer has been derived to produce robust and stable estimates of the state variables. The stability and robustness of the proposed sliding mode observer have been investigated under parametric and unstructured uncertainty in the system dynamics. In order to ensure an unambiguous non-linear...
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Numerical analysis of the ostiomeatal complex aeration using the CFD method
PublikacjaWe aimed to analyse ostiomeatal complex (OMC) aeration using the computational fluid dynamics (CFD) method of simulation based on human craniofacial computed tomography (CT) scans. The analysis was based on CT images of 2 patients: one with normal nose anatomy and one with nasal septal deviation (NSD). The Reynolds-Average Simulation approach and turbulence model based on linear eddy viscosity supplemented with the two-equation...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Sensorless predictive control of three-phase parallel active filter
PublikacjaThe paper presents the control system of parallel active power filter (APF) with predictive reference current calculation and model based predictive current control. The novel estimator and predictor of grid emf is proposed for AC voltage sensorless operation of APF, regardless of distortion of this voltage. Proposed control system provides control of APF current with high precision and dynamics limited only by filter circuit parameters....
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A New Fuzzy Sliding Mode Controller with PID Sliding Surface for Underwater Manipulators
PublikacjaDesign of an accurate and robust controller is challenging topic in underwater manipulator control. This is due to hydrodynamic disturbances in underwater environment. In this paper a sliding mode control (SMC) included a PID sliding surface and fuzzy tunable gain is designed. In this proposed controller robustness property of SMC and fast response of PID are incorporated with fuzzy rules to reduce error tracking. In the control...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublikacjaPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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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
PublikacjaGlucosamine-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...