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Search results for: FLUID DYNAMICS MODELING
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
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Fiber-optic Fabry-Pérot sensors – modeling versus measurements results
PublicationThis paper describes how parameters of investigated substances and the fiber-optic Fabry-Pérot sensing interferometer affect the spectrum of the optical radiation at the output of the sensor. First, the modeling of the operation of the sensing interferometer was conducted. Most important parameters and effects that were taken into account are: dependences of the refractive indices of the core and the cladding, as well the mode...
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublicationComputational science and engineering play a critical role in advancing both research and daily-life challenges across almost every discipline. As a society, we apply search engines, social media, and se- lected aspects of engineering to improve personal and professional growth. Recently, leveraging such aspects as behavioral model analysis, simulation, big data extraction, and human computation is gain- ing momentum. The nexus...
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Modeling and analysis of the effectiveness of the guard systemswith dynamic graphs
PublicationIn the following paper it will be presented a new model for analysis (in polynomial time) of the effectiveness of the guard systems. Therewill be presented its practical applications in problems such as searching for the weakest points of the system, planning guards' paths or cameras deployment, switching image from multiple cameras on several monitors, or interception of the intruder. This model is based on describing the guarded...
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New approach to railway noise modeling employing Genetic Algorithms
PublicationMain goal of this paper was to describe an innovative method of noise prediction based on Genetic Algorithms. First part of the paper addresses the problem of growing noise, mainly in the context of a unified method for measuring noise. Further, Genetic Algorithms are described with regards to their fundamental features. Further a description is provided as to how Genetic Algorithms were used in the area of noise modeling. Next...
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Modeling the effect of electric vehicles on noise levels in the vicinity of rural road sections
PublicationNumerous European countries experience a steady increase in the share of electric (EV) and hybrid electric (HEV) vehicles in the traffic stream. These vehicles, often referred to as low- or zero-emission vehicles, significantly reduce air pollution in the road environment. They also have a positive effect on noise levels in city centers and in the surroundings of low-speed roads. Nevertheless, issues related to modeling noise from...
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Recent Developments in Data-Assisted Modeling of Flexible Proteins
PublicationMany proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this...
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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
PublicationThis 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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Prediction of Protein Structure by Template-Based Modeling Combined with the UNRES Force Field
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Rigid finite elements and multibody modeling in analyses of a robot shaped elastic/plastic deformations of a beam
PublicationDynamics analysis of a system composed of a parallel manipulator and of an elastic beam is presented in the paper. Classic 3RRR parallel manipulator is considered and used to deform the beam. Elasto-plastic deformations are investigated. Rigid-finite-elements technique is employed to deal with dynamics of the beam. A multibody structure is associated with the introduced hybrid system in order to model its dynamics. Idea of the...
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Numerical modeling of sound intensity distributions around acoustic transducer
PublicationThe aim of this research study is to measure, simulate and compare sound intensity distribution generated by the acoustic transducers of the loudspeaker. The comparison of the gathered data allows for validating the numerical model of the acoustic radiation. An accurate model of a sound source is necessary in mathematical modeling of the sound field distribution near the scattering obstacles. An example of such obstacle is a human...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Modeling and Designing Acoustical Conditions of the Interior – Case Study
PublicationThe primary aim of this research study was to model acoustic conditions of the Courtyard of the Gdańsk University of Technology Main Building, and then to design a sound reinforcement system for this interior. First, results of measurements of the parameters of the acoustic field are presented. Then, the comparison between measured and predicted values using the ODEON program is shown. Collected data indicate a long reverberation...
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Modeling sequencing batch reactor operational conditions depending on oxygen concentration
PublicationSequencing batch reactors (SBR) can be used as a fill-and draw activated sludge system for wastewater treatment with considerable operating flexibility and the possibility to conduct experiments under standard conditions and extreme case scenarios. Mathematical modeling and computer simulations provide an opportunity to implement existing wastewater processes in modeling software and evaluate different modifications at low costs...
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Electromagnetic Modeling of Microstrip Elements Aided with Artificial Neural Network
PublicationThe electromagnetic modeling principle aided withartificial neural network to designing the microwave widebandelements/networks prepared in microstrip technology is proposedin the paper. It is assumed that the complete information is knownfor the prototype design which is prepared on certain substratewith certain thickness and electric permittivity. The longitudinaland transversal dimensions of new design...
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Uncertainty Quantification in Experimental Structural Dynamics Identification of Composite Material Structures
PublicationComposite materials are widely used in manufacture of aerospace and wind energy structural components. These load carrying structures are subjected to dynamic time-varying loading conditions. Robust structural dynamics identification procedure impose tight constraints on the quality of modal models estimates obtained from vibration experiments. Modal testing results are influenced by numerous factors introducing uncertainty to...
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Design and numerical study of turbines operating with MDM as working fluid
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Key issues in modeling and optimization of lignocellulosic biomass fermentative conversion to gaseous biofuels
PublicationThe industrial-scale production of lignocellulosic-based biofuels from biomass is expected to benefit society and the environment. The main pathways of residues processing include advanced hydrolysis and fermentation, pyrolysis, gasification, chemical synthesis and biological processes. The products of such treatment are second generation biofuels. The degree of fermentation of organic substances depends primarily on their composition...
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Response Feature Technology for High-Frequency Electronics. Optimization, Modeling, and Design Automation
PublicationThis book discusses response feature technology and its applications to modeling, optimization, and computer-aided design of high-frequency structures including antenna and microwave components. By exploring the specific structure of the system outputs, feature-based approaches facilitate simulation-driven design procedures, both in terms of improving their computational efficiency and reliability. These benefits are associated...
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Reliable Surrogate Modeling of Antenna Input Characteristics by Means of Domain Confinement and Principal Components
PublicationA reliable design of contemporary antenna structures necessarily involves full-wave electromagnetic (EM) analysis which is the only tool capable of accounting, for example, for element coupling or the effects of connectors. As EM simulations tend to be CPU-intensive, surrogate modeling allows for relieving the computational overhead of design tasks that require numerous analyses, for example, parametric optimization or uncertainty...
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Properties of Nanohydroxyapatite Coatings Doped with Nanocopper, Obtained by Electrophoretic Deposition on Ti13Zr13Nb Alloy
PublicationNowadays, hydroxyapatite coatings are the most common surface modification of long-term implants. These coatings are characterized by high thickness and poor adhesion to the metallic substrate. The present research is aimed at characterizing the properties of nanohydroxyapatite (nanoHAp) with the addition of copper nanoparticle (nanoCu) coatings deposited on the Ti13Zr13Nb alloy by an electrophoresis process. The deposition of...
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Application of ion chromatography with pulsed amperometric detection for the determination of trace cyanide in biological samples, including breast milk
PublicationCyanide (CN) is the biomarker of exposure to the components of tobacco smoke, although its presence in biological samples is also due to the consumption of products containing cyanogenic glycosides. In this work, we determine the concentration of the free cyanide in urine, saliva and breast milk matrices, using ion chromatography with pulsed amperometric detection (IC-PAD). IC-PAD is an emerging method, with only few documented...
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Biopolymer based nanomaterials in drug delivery systems: A review
PublicationDrug delivery systems (DDS) are used to achieve a higher therapeutic effects of a pharmaceutical drug or natural compound in a specific diseased site with minimal toxicological effect and these systems consists of liposomes, microspheres, gels, prodrugs and many. Nanotechnology is a rapidly developing multi-disciplinary science that ensures the fabrication of the polymers to nanometer scale for various medical applications. Uses...
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The new concept of capillary forces aided evaporator for application in domestic organic rankine cycle
PublicationThis paper presents studies on the possibility of applying capillary forces induced in the porous structure to a modern design of evaporator. The potential application of such heat exchanger is for example an evaporator of the domestic micro combined heat and power (CHP) unit. One of the problems in the micro-CHP is excessive demand for pumping power. The proposed design helps in overcoming that issue. In the evaporator outlined...
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Preparation and characterization of Pt–N/TiO2 photocatalysts and their efficiency in degradation of recalcitrant chemicals
PublicationSeries of Pt–N/TiO2 photocatalysts were synthesized using the sol–gel method. The photocatalysts’ characteristics by X-ray diffractometry (XRD), scanning transmission electron microscopy (STEM), diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS) showed that sample with the molar ratio Ti:N equal 1:4 and platinum nanoparticles size of about 3 nm had anatase structure, about 94 m2/g specific surface area...
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Designing with Green and Blue – Climate Adaption Proposals for Lowland Areas of Gdańsk
PublicationThe paper gives insight into issues explored within the framework of the SOS Climate Waterfront workshop that took place in Gdańsk in June 2019. The aim of the study was to propose solutions that will decrease the number of flooding events and span the gap between flood prevention strategies and the provision of other benefits such as ecological, urban, cultural and social. Historical cartography enquiries and research by the design...
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Endocrine disrupting compounds in the baby's world - A harmful environment to the health of babies
PublicationGlobally, there has been a significant increase in awareness of the adverse effects of chemicals with known or suspected endocrine-acting properties on human health. Human exposure to endocrine disrupting compounds (EDCs) mainly occurs by ingestion and to some extent by inhalation and dermal uptake. Although it is difficult to assess the full impact of human exposure to EDCs, it is well known that timing of exposure is of importance...
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Comparison of traditional district heating with low temperature district heating systems featuring organic Rankine cycle and heat pump
PublicationPaper presents a comparison between a traditional district heating system with conventional boilers as a source of heat and electricity purchases from power utilities and a low temperature DH system incorporating the CHP with organic Rankine Cycle providing electricity and local heat pump raising the temperature of the DH fluid to the required temperature in the dwelling, meaning that both heat and electricity are produced within...
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Cattaneo–Christov heat flow model for copper–water nanofluid heat transfer under Marangoni convection and slip conditions
PublicationThis report is devoted to the study of the flow of MHD nanofluids through a vertical porous plate with a temperature-dependent surface tension using the Cattaneo–Christov heat flow model. The energy equation was formulated using the Cattaneo–Christov heat flux model instead of Fourier’s law of heat conduction. The Tiwari–Das model was used to take into account the concentration of nanoparticles when constructing the momentum equation....
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The description of non-linear interactions of wave and non-wave modes in a non-adiabatic plasma flow
PublicationThe method of derivation of non-linear equations for interacting modes is explained and applied to a plasma's flow affected by a magnetic field. It is based on the linear projecting of the total perturbation field into specific variations of variables in individual modes of a flow. The method may be applied in many examples of fluid flows with different mechanisms of non-adiabaticity. It is of special importance in complex flows...
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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Modeling the impact of surface currents in a harbor using graph theory
PublicationEnsuring security in a harbor requires research into its infrastructure using spatial environmental data. This paper presents a methodology that defines the design of a graph for modeling the interactions between surface currents and moving objects. Combining this graph with port charts that integrate electronic navigation charts with coastal orthophotographs allows us to perform a multidimensional analysis. In addition, the complete...
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Wideband Modeling of DC-DC Buck Converter with GaN Transistors
PublicationThe general wideband modeling method of the power converter is presented on the example of DC-DC buck converter with GaN High Electron Mobility Transistors (HEMT). The models of all basic and parasitic components are briefly described. The two methods of Printed Circuit Board (PCB) layout parameter extraction are presented. The results of simulation in Saber@Sketch simulation software and measurements are compared. Next, the model...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Reduced-Cost Constrained Modeling of Microwave and Antenna Components: Recent Advances
PublicationElectromagnetic (EM) simulation models are ubiquitous in the design of microwave and antenna components. EM analysis is reliable but CPU intensive. In particular, multiple simulations entailed by parametric optimization or uncertainty quantification may considerably slow down the design processes. In order to address this problem, it is possible to employ fast metamodels. Here, the popular solution approaches are approximation...
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On Reduced-Cost Design-Oriented Constrained Surrogate Modeling of Antenna Structures
PublicationDesign of contemporary antenna structures heavily relies on full-wave electromagnetic (EM) simulation models. Such models are essential to ensure reliability of evaluating antenna characteristics, yet, they are computationally expensive and therefore unsuitable for handling tasks that require multiple analyses, e.g., parametric optimization. The cost issue can be alleviated by using fast surrogate models. Conventional data-driven...
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Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublicationNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
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Inverse surrogate modeling for low-cost geometry scaling of microwave and antenna structures
PublicationPurpose–The purpose of this paper is to investigate strategies for expedited dimension scaling ofelectromagnetic (EM)-simulated microwave and antenna structures, exploiting the concept of variable-fidelity inverse surrogate modeling.Design/methodology/approach–A fast inverse surrogate modeling technique is described fordimension scaling of microwave and antenna structures. The model is established using referencedesigns obtained...
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MULTISCALE MODELING & SIMULATION
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OPEN SYSTEMS & INFORMATION DYNAMICS
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Thermodynamic modeling of combustion process of the internal combustion engines – an overview
PublicationThe mathematical description of combustion process in the internal combustion engines is a very difficult task, due to the variety of phenomena that occurring in the engine from the moment when the fuel-air mixture ignites up to the moment when intake and exhaust valves beginning open. Modeling of the combustion process plays an important role in the engine simulation, which allows to predict incylinder pressure during the combustion,...
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Marek Krawczuk prof. dr hab. inż.
PeopleScientific background 1987 - graduated Gdansk Univeristy of Technology, Faculty of Machine Design 1991 - PhD - Institute of Fluid Flow Machinery Gdansk 1995 - DSc - Institute of Fluid Flow Machinery Gdansk 2003 - Prof. - Institute of Fluid Flow Machinery Gdansk Profesional bakground 1987-1989 Gdansk University of Technology 1989 -2007 Institute of Fluid Flow Machinery Gdansk 2001-2003 Univeristy of Warmia and Mazury Olsztyn 2003...
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Performance‐driven modeling of compact couplers in restricted domains
PublicationFast surrogate models can play an important role in reducing the cost of EM-driven design closure of miniaturized microwave components. Unfortunately, construction of such models is challenging due to curse of dimensionality and wide range of geometry parameters that need to be included in order to make it practically useful. In this letter, a novel approach to design-oriented modeling of compact couplers is presented. Our method...
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Takagi-Sugeno Fuzzy Model of Dissolved Oxygen Concentration Dynamics in a Bioreactor at WWTP
PublicationThe importance of dissolved oxygen concentration controlinaerationtanksofabioreactoratflow-throughwastewater treatment plant (WWTP) can easily be justified by technological requirements as well as simple economics. Firstly, appropriate levels of dissolved oxygen concentration are essential for the vitality of microorganisms that comprise the bioreactor. Secondly, the costs of dissolved oxygen concentration control related to the...
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Numerical tests of time-stepping schemes in the context of FEM for 6-field shell dynamics
PublicationThe paper deals with integration of dynamic equations of irregular shells performed with relatively long time steps. Numerical instability appearing often in this kind of analysis motivated the authors to present some studies based on numerical tests referring to convergence problems of finite element analysis as well the applied stability conditions. The analysis is carried out on simulations of shell dynamics with the where the...