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Search results for: molecular dynamic simulation
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Dynamic state assessment of the water turbine with the power of 600 kW
PublicationThe article discusses the results of experimental studies to assess the dynamic state of the turbine set with the Kaplan turbine. The dynamic assessment was made on the basis of appropriate standards, based on the measurement results of selected parameters of vibration, which have been measured for several states of the machine load. In addition, we attempted to identify the causes of the increased vibration levels based on the...
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Data fusion of GPS sensors using Particle Kalman Filter for ship dynamic positioning system
PublicationDepending on standards and class, dynamically positioned ships make use of different numbers of redundant sensors to determine current ship position. The paper presents a multi-sensor data fusion algorithm for the dynamic positioning system which allows it to record the proper signal from a number of sensors (GPS receivers). In the research, the Particle Kalman Filter with data fusion was used to estimate the position of the vessel....
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Experimental Verification of Storm Sewer Transient Flow Simulation
PublicationThe paper focuses mainly on laboratory investigations of transient and transcritical flow in a single pipe of a sewer system. The aim of this paper is to present a comparison between pressure values calculated by an improved McCormack scheme and those measured at the hydraulic laboratory of the Gdansk University of Technology, which were observed inside a pipe in an experiment for water flow with pressurization. The analysis proves...
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Concurrent Video Denoising and Deblurring for Dynamic Scenes
PublicationDynamic scene video deblurring is a challenging task due to the spatially variant blur inflicted by independently moving objects and camera shakes. Recent deep learning works bypass the ill-posedness of explicitly deriving the blur kernel by learning pixel-to-pixel mappings, which is commonly enhanced by larger region awareness. This is a difficult yet simplified scenario because noise is neglected when it is omnipresent in a wide...
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Mathematical modelling and computer simulation of activated sludge systems.Second edition
PublicationMathematical Modelling and Computer Simulation of Activated Sludge Systems – Second Edition, provides, from the process engineering perspective, a comprehensive and up-to-date overview regarding various aspects of the mechanistic (“white box”) modelling and simulation of advanced activated sludge systems performing biological nutrient removal. In the new edition of the book, a special focus is given to nitrogen removal and an overview...
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Computer Simulation in Predicting Biochemical Processes and Energy Balance at WWTPs
PublicationNowadays, the use of mathematical models and computer simulation allow analysis of many different technological solutions as well as testing various scenarios in a short time and at low financial budget in order to simulate the scenario under typical conditions for the real system and help to find the best solution in design or operation process. The aim of the study was to evaluate different concepts of biochemical processes and...
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Probabilistic sensitivity of limit states of structures : The Monte Carlo simulation
PublicationThe main issue of the paper is the probabilistic sensitivity of the limit states of structures with respect to selected input design variables. Attempt to the problem is done by the dedicated Monte Carlo simulation procedure. Basic design variables are random variables of given probability distributions, presented in the form of random numbers. Uni-parametrical increment of the dominant basic variable (basic variables) is done,...
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Monitoring of CRT by means of impedance multiple measurements - simulation studies
PublicationCardiac resynchronization therapy (CRT) is a very promising treatment for patients with congestive heart failure. An Impedance Cardiography (ICG) is used for evaluation of heart mechanical activity. A simulation study with the use of a FEM model was performed. The developed realistic model of the thorax, based on CT data obtained from examination of a 68-year-old man, consisted of 212 000 tetrahedral elements. Different configurations...
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Probabilistic sensitivity of limit states of structures. The Monte Carlo simulation
PublicationDesign sensitivity deals with the variation of structural response, implicitly dependent on the design variables of the problem. An attempt is made to implement probabilistic notation in engineering sensitivity analysis. The procedure to implement the sensitivity of a structural limit state to a given basic variable is described in the paper - its main idea, depicted by a flowchart and numerical examples of engineering analysis....
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Simulation Model of IMS/NGN with Transport Stratum Based on MPLS Technology
PublicationIn the paper we continue our research on traffic modelling in the Next Generation Network (NGN) architecture, which includes the IP Multimedia Subsystem (IMS) elements. A simulation model of a single NGN domain with transport stratum based on the Multiprotocol Label Switching (MPLS) technology is proposed, which allows evaluation of mean response time of this stratum. The simulation model is applied to verify the results obtained...
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Numerical simulation of screw displacement pile interaction with non-cohesive soil
PublicationA trial numerical simulation of screw displacement pile interaction with non-cohesive subsoil during the transfer of compression load. The simulation was carried out in an axisymmetric system. The technological phases of pile installation in the ground were numerically modelled using equivalent processes which provided similar effects to real technical actions. The results of the numerical calculations were verified by comparing...
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River flow simulation based on the HEC-RAS system
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
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River Flow Simulation Based on the HEC-RAS System
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
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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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Analysis of Agricultural and Engineering Systems using Simulation Decomposition
PublicationThis paper focuses on the analysis of agricultural and engineering processes using simulation decomposition (SD). SD is a technique that utilizes Monte Carlo simulations and distribution decomposition to visually evaluate the source and the outcome of different portions of data. Here, SD is applied to three distinct processes: a model problem, a nondestructive evaluation testing system, and an agricultural food-water energy system....
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Dynamic Compatibility Matching of Services for Distributed Workflow Execution
PublicationThe paper presents a concept and an implementation of dynamic learn-ing of compatibilities of services used in a workflow application. While services may have the same functionality, they may accept input and produce output in different formats. The proposed solution learns matching of outputs and inputs at runtime and uses this knowledge in subsequent runs of workflow applications. The presented solution was implemented in an...
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Aerodynamic Shape Optimization for Delaying Dynamic Stall of Airfoils by Regression Kriging
PublicationThe phenomenon of dynamic stall produce adverse aerodynamic loading which can adversely affect the structural strength and life of aerodynamic systems. Aerodynamic shape optimization (ASO) provides an effective approach for delaying and mitigating dynamic stall characteristics without the addition of auxiliary system. ASO, however, requires multiple evaluations time-consuming computational fluid dynamics models. Metamodel-based...
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Simulation of electric hearing - influence of simulation parameters on quality of output signal
PublicationW środowisku programistycznym Matlab stworzono symulację słuchu elektrycznego pacjenta implantowanego. W symulacji zastosowano algorytm przetwarzania wykorzystywany w komercyjnych systemach implantów ślimakowych - CIS (Continuous Interleaved Sampling). W pracy zbadano wpływ ilości kanałów, jak i innych parametrów sygnałów wyjściowych przy zastosowaniu sygału mowy jako sygnału wejściowego symulacji.
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Synthetic strategies in construction of organic low molecular-weight carrier-drug conjugates
PublicationInefficient transportation of polar metabolic inhibitors through cell membranes of eukaryotic and prokaryotic cells precludes their direct use as drug candidates in chemotherapy. One of the possible solutions to this problem is application of the ‘Trojan horse’ strategy, i.e. conjugation of an active substance with a molecular carrier of organic or inorganic nature, facilitating membrane penetration. In this work, the synthetic...
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Bio‐polyols synthesized by liquefaction of cellulose: Influence of liquefaction solvent molecular weight
PublicationCurrently, the plastics industry including polyurethanes is based on the use of petrochemicals. For this reason, scientists are looking for new types of renewable resources for the substitution of petrochemical substances. This work aims to evaluate the effect of polyethylene glycols (PEG) with different molecular mass impact on properties of bio-based polyols synthesized via biomass liquefaction of cellulose. To date, research...
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Investigation of behaviour of metal structures with polymer dampers under dynamic loads
PublicationA large number of accidents concerning structures subjected to dynamic loads have been recently observed. One of the examples of such a structure is a temporary steel grandstand erected using scaffolding system. Dynamic load that is generated by crowd movement has a significant influence on the behaviour of the structure and may lead to excessive structural vibrations. The aim of the study is to consider the idea of using polymer...
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Nonlinear numerical simulation of earthquake-induced pounding between timber frame buildings
PublicationEarthquakes may induce serious dynamic loads acting on buildings, which can lead to damage or even destruction of the whole structure. In densely populated areas, it is quite common that buildings are located very close one to another which can result in pounding between them during ground motions. Due to the environmental awareness, multi-story timber frame buildings are gaining popularity and therefore there is a need to investigate...
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FEM simulation of laminate failure in the three point bending
PublicationThe paper presents a FEM simulation of failure of laminate subjected to the three point bending. The numeri-cal model is based on the equivalent single layer approach with 6-paramater non-linear shell theory kinematics. It is implemented in the non-commercial FEM code. The failure initiation is detected with the use of Tsai-Wu criterion. After the failure onset the progressive failure process is modelled through the appropriate...
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublicationExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Molecular Biology of Meniscal Healing: A Narrative Review
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Dynamic Bankruptcy Prediction Models for European Enterprises
PublicationThis manuscript is devoted to the issue of forecasting corporate bankruptcy. Determining a firm’s bankruptcy risk is one of the most interesting topics for investors and decision-makers. The aim of the paper is to develop and to evaluate dynamic bankruptcy prediction models for European enterprises. To conduct this objective, four forecasting models are developed with the use of four different methods—fuzzy sets, recurrent and...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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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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Simulation of Wave Propagation in Media Described by Fractional-Order Models
PublicationIn this paper, algorithms for simulation of the wave propagation in electromagnetic media described by fractional-order (FO) models (FOMs) are presented. Initially, fractional calculus and FO Maxwell's equations are introduced. The problem of the wave propagation is formulated for media described by FOMs. Then, algorithms for simulation of the non-monochromatic wave propagation are presented which employ computations in the time...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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On Nonlinear Dynamic Theory of Thin Plates with Surface Stresses
PublicationWe discuss the modelling of dynamics of thin plates considering surface stresses according to Gurtin–Murdoch surface elasticity. Taking into account the surface mass density we derive the two-dimensional (2D) equations of motion. For the reduction of the three-dimensional (3D) motion equations to the 2D ones we use the trough-the-thickness integration procedure. As a result, the 2D dynamic parameters of the plate depend not only...
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Log signals simulation.
PublicationSymulatory logów (urządzeń mierzących prędkość w nawigacji morskiej), które używane są do testowania oraz szkolenia operatorów radarów i systemów antykolizyjnych, powinny posiadać również wyjście impulsowe, które w logu rzeczywistym pochodzi z licznika przebytej drogi, w postaci zadanej liczby impulsów na milę morską. Urządzenie takie to przetwornik cyfrowo-częstotliwościowy w formie programowanego cyfrowo dzielnika częstotliwości....
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Simulation of stroboscopic effects
PublicationOmówiono zasadę pomiaru prędkości obrotowej za pomocą stroboskopu. Przedstawiono przyrządy wirtualne do symulacji efektu stroboskopowego przy pomiarze prędkości obrotowej i analizy działania częstościomierza rezonansowego.
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Simulation analysis of a production process with selected six sigma ratios
PublicationComputer technologies allow more and more to model as well as to perform simulation experiments of various processes. The simulation analysis provides a better understanding of the interdependencies between various stages of production processes.The results of simulation studies were presented, the aim of them was to show the opportunities of the analysis of the process according to the scenarios and variants developed in connection...
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Simulation studies into quayside transport and storage yard operations in container terminals
PublicationThe focus of the paper is on quayside transport and storage yard operations in the sea container terminals. Developed algorithms for solving the issues of load handling and storage space allocation have been applied in the frame of adopted simulation model. The criteria chosen for decision making involved the total makespan of vessel unloading and the utilisation levels of the transportation trucks. Recommendations for unloading...
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The dynamic signature verification using population-based vertical partitioning
PublicationThe dynamic signature is an attribute used in behavioral biometrics for verifying the identity of an individual. This attribute, apart from the shape of the signature, also contains information about the dynamics of the signing process described by the signals which tend to change over time. It is possible to process those signals in order to obtain descriptors of the signature characteristic of an individual user. One of the methods...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Multi-objective optimization of expensive electromagnetic simulation models
PublicationVast majority of practical engineering design problems require simultaneous handling of several criteria. For the sake of simplicity and through a priori preference articulation one can turn many design tasks into single-objective problems that can be handled using conventional numerical optimization routines. However, in some situations, acquiring comprehensive knowledge about the system at hand, in particular, about possible...
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Application of dynamic impedance spectroscopy to scanning probe microscopy.
PublicationDynamic impedance spectroscopy, designed for measuring nonstationary systems, was used in combination with scanning probe microscopy. Using this approach, impedance mapping could be carried-out simultaneously with topography scanning. Therefore, correlation of electrical properties with particular phases of an examined sample was possible. The sample used in this study was spheroidal graphite cast iron with clearly defined phases...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Study on population dynamics for triple-linked food chain using a simulation-based approach
PublicationThe 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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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Dynamic Signature Vertical Partitioning Using Selected Population-Based Algorithms
PublicationThe dynamic signature is a biometric attribute used for identity verification. It contains information on dynamics of the signing process. There are many approaches to the dynamic signature verification, including the one based on signature partitioning. Partitions are the regions created on the basis of signals describing the dynamics of the signature. They contain information on the shape of the signature characteristic of a...
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Dynamic risk assessment in autonomous vehicles motion planning
PublicationArguing that an autonomous mobile system is sufficiently safe to operate in presence of other vehicles and objects is an important element in development of such systems. Traditional approach to assure safety is to distinguish between safe and unsafe area and prevent the autonomous vehicle from entering the unsafe area. The paper presents a model of autonomous vehicle control system which uses risk assessment...
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On geometry parameterization for simulation-driven design closure of antenna structures
PublicationFull-wave electromagnetic (EM) simulation tools have become ubiquitous in antenna design, especially final tuning of geometry parameters. From the reliability standpoint, the recommended realization of EM-driven design is through rigorous numerical optimization. It is a challenging endeavor with the major issues related to the high computational cost of the process, but also the necessity of handling several objectives and constraints...
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Wideband Off-Body Channel Characteristics with Dynamic User
PublicationThis paper presents the preliminary results of a dynamic off-body channel characterisation study, based on wideband measurements at 5.8 GHz in an indoor environment. The Channel Impulse Response (CIR) was measured for a scenario with the user approaching and departing from the off-body antenna. A CIR deconvolution procedure was performed jointly in two polarisations, and the received signal power, Cross-Polarisation Discrimination...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Knowledge Sharing and Dynamic Capabilities: Does Gender Matter?
PublicationKnowledge sharing in organizations is a focal process leading to organizational adaptability and sustainable growth. Dynamic capabilities development is critical for this. Diversity, inclusive culture, and gender balance are seen as factors that also support organizations' development. The question of the role of gender in sharing and using knowledge to initiate change in organizations remains open. This study aims to fill this...