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Search results for: VARIABLE-FIDELITY SIMULATIONS
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Iterative Global Sensitivity Analysis Algorithm with Neural Network Surrogate Modeling
PublicationGlobal sensitivity analysis (GSA) is a method to quantify the effect of the input parameters on outputs of physics-based systems. Performing GSA can be challenging due to the combined effect of the high computational cost of each individual physics-based model, a large number of input parameters, and the need to perform repetitive model evaluations. To reduce this cost, neural networks (NNs) are used to replace the expensive physics-based...
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Fuzyjne polimerazy DNA – otrzymywanie, charakterystyka i zastosowanie
PublicationObecnie reakcje PCR (ang. Polymerase Chain Reaction) wykazują bardzo szerokie zastosowanie w diagnostyce medycznej, biologii molekularnej czy inżynierii genetycznej. Efektywność tych reakcji rozumiana jako wydajność i wierność przeprowadzonej amplifikacji jest nieodłącznie związana ze stosowaną polimerazą DNA i warunkami prowadzenia reakcji PCR. Aby sprostać wymaganiom stawianym przez nowoczesne metody diagnostyczne oraz współczesną...
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Simple SIR models with Markovian control
PublicationWe consider a random dynamical system, where the deterministic dynamics are driven by a finite-state space Markov chain. We provide a comprehensive introduction to the required mathematical apparatus and then turn to a special focus on the susceptible-infected-recovered epidemiological model with random steering. Through simulations we visualize the behaviour of the system and the effect of the high-frequency limit of the driving...
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Developing competences for cooperation in international teams - tools and methods
PublicationThe article presents the training methods that can be used to develop intercultural competences which are extremely important while working in intercultural teams. The mentioned methods like: case-studies, collaborating, role-play simulations, team working, video presentations and others are presented on the basis of authors’ experiences while teaching the international groups of students at Faculty of Management and Economics...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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A Monte Carlo Strategy to simulate Positrons and Positronium in biological Materials
PublicationWe present an algorithm for Monte Carlo simulations of positron tracks in biological materials. The algorithm takes into account the cross-section data for elastic and inelastic collisions between positrons and molecules and processes like direct annihilation, ionization and positronium formation. In the case of positronium formation, the algorithm considers the interactions of positronium with molecules. The algorithm can be used...
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Numerical model of human head phantom to ensure dosimetry of dose components for boron neutron capture therapy
PublicationExtremely important aspects of the boron neutron capture therapy are, first of all, administering to the patient a boron compound that selectively reaches the neoplastic cells, and in the second step, the verification of the irradiation process. This paper focuses on the latter aspect, which is the detailed dosimetry of the processes occurring after the reaction of thermal neutrons with the boron-10 isotope. The results of computer...
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Discussion on “Coupled effective stress analysis of insertion problems in geotechnics with the Particle Finite Element Method” by L. Monforte, M. Arroyo, J.M. Carbonell, and A. Gens
PublicationAddressed here is the Particle Finite Element Method (PFEM) modelling of undrained CPTu penetration with regard to a reference analytical solution based on the Spherical Cavity Expansion Method (SCEM). Also discussed is the choice of the soil model and its parameters. The effect of cone interface friction on CPTu simulation is analyzed in a series of penetration tests using Arbitrary Lagrangian-Eulerian (ALE) and Updated Lagrangian...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublicationApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublicationAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Towards Carbon Neutral Settlements. The Importance of Early-Stage Urban and Energetic Optimizations
PublicationThe aim of the research was to verify the essence of interdisciplinary energy optimizations in earlystage urban design process. A further aim was to the find most optimal design variant and scenario in terms of urban energy efficiency for the future development in Nowy Port, located in Gdansk, Poland - a place requiring complex revitalization. The research combined qualitative and quantitative approaches; an urban design layer...
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Sano-Tachiya-Noolandi-Hong, Onsager and Braun models vs Monte Carlo simulation of charge photogeneration in organic solids
PublicationThe Sano-Tachiya-Noolandi-Hong (STNH), Onsager, and Braun models as well as Monte Carlo (MC) simulations of charge recombination/separation have been applied for the first time to reproduce the results of the electromodulated photoluminescence measurements in vacuum-evaporated films of fluorescent materials commonly used in optoelectronic devices. The values of the electron-hole pair final recombination speed in the monomer emitters:...
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ENHANCED EVAPORATION OF THE DROPLETS OF CONDENSATE IN THE ASYMMETRICAL SHOCK WAVE ZONE
PublicationIn the low-pressure part of steam turbine, the state path usually crosses the saturation line in penultimate stages [4,5]. The formation and evolution of these droplets lower the performance of the wet stages of the turbines, and their effects on the efficiency are collectively known as wetness losses [4]. Nowadays, due to work of steam turbines at partial load, process of homogeneous and heterogeneous condensation still is current....
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Lagrangian model of an isolated dc-dc converter with a 3-phase medium frequency transformer accounting magnetic cross saturation
PublicationThis article presents a nonlinear equivalent circuit model of an isolated dc-dc converter with a 3-phase medium frequency transformer. The model takes into account the magnetic cross saturation of the 3-phase core-type magnetic circuit. The model is suitable in detailed electromagnetic transient simulations of power systems involving isolated dc-dc converters. The model is developed using the Lagrange energy method. It involves...
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublicationThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublicationThis paper presents a description of an effective method for determining loads due to waves, current and wind acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublicationThis paper presents a description of an effective method for determining loads due to waves and current acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was originally...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublicationGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Homoclinics for singular strong force Lagrangian systems in R^N
PublicationWe will be concerned with the existence of homoclinics for second order Hamiltonian systems in R^N (N>2) given by Hamiltonians of the form H(t,q,p)=Φ(p)+V(t,q), where Φ is a G-function in the sense of Trudinger, V is C^2-smooth, periodic in the time variable, has a single well of infinite depth at a point ξ and a unique strict global maximum 0 at the origin. Under a strong force type condition aroud the singular point ξ, we prove...
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Resistant to correlated noise and outliers discrete identification of continuous non-linear non-stationary dynamic objects
PublicationIn this study, dedicated methods of parameter estimation were used to identify the coefficients of continuous models represented by linear and nonlinear differential equations. The necessary discrete-time approximation of the base model is achieved by appropriately tuned FIR linear integral filters. The resulting discrete descriptions, which retain the original continuous parameterization, can then be identified using the classical...
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Structure and electric transport properties of Ca-doped bulk PrBa2Cu3O7−δ
PublicationThe crystal structure and electric transport properties of Pr1-xCaxBa2Cu3O7- delta (x= 0.0, 0.1, 0.2, 0.5) bulk ceramic samples, prepared by the standard solid-state reaction in air, were examined by X-ray power diffraction, resistivity measurements and room temperature thermoelectric power determination. Ca atoms introduce additional holes to the system as well as structural defects. The orthorhombic-to-tetragonal structural...
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Diagnosis of Damage in a Steel Tank Model by Shaking Table Harmonic Tests
PublicationThe aim of the present paper is to show the results of the shaking table experimental study concerning the diagnosis of damage in a model of cylindrical steel tank with self-supported roof which is filled with liquid. During the tests, the base of the structure was excited under the harmonic loading with variable frequency. The tests were repeated for different stages of damage, which was introduced in the model by easing the bolts...
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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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Computational issues of solving the 1D steady gradually varied flow equation
PublicationIn this paper a problem of multiple solutions of steady gradually varied flow equation in the form of the ordinary differential energy equation is discussed from the viewpoint of its numerical solution. Using the Lipschitz theorem dealing with the uniqueness of solution of an initial value problem for the ordinary differential equation it was shown that the steady gradually varied flow equation can have more than one solution....
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π-Conjugated Donor-acceptor Polyelectrolytes: Toward Artificial Photosynthesis
PublicationGreat advances have been made in the development of conjugated polyelectrolytes (CPEs), which provide tunable properties including water solubility and processability, main-chain exciton and charge transport, variable energy light absorption and fluorescence, non-covalent interactions, and formation of tertiary structures via self-assembly.[1] These characteristics allow CPEs to be considered for use in various optoelectronic applications,...
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Synthesis and properties of porous Sr 0.96 Y 0.04 Ti 1−x Nb x O 3
PublicationA series of porous, single phase Sr0.96Y0.04Ti1-xNbxO3 samples was obtained using a wet synthesis method (modified citrate sol-gel) method. Temperature-programmed reduction (TPR) and temperature-programmed oxidation (TPO) measurements have shown high stability of the obtained material in variable (oxidizing/reducing) atmospheres. All samples exhibit high conductivity in hydrogen atmosphere with the highest value (around 1S/cm)...
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A MODEL FOR FORECASTING PM10 LEVELS WITH THE USE OF ARTIFICIAL NEURAL NETWORKS
PublicationThis work presents a method of forecasting the level of PM10 with the use of artificial neural networks. Current level of particulate matter and meteorological data was taken into account in the construction of the model (checked the correlation of each variable and the future level of PM10), and unidirectional networks were used to implement it due to their ease of learning. Then, the configuration of the network (built on the...
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Diffusion equations with spatially dependent coefficients and fractal Cauer-type networks
PublicationIn this article, we formulate and solve the representation problem for diffusion equations: giving a discretization of the Laplace transform of a diffusion equation under a space discretization over a space scale determined by an increment h > 0, can we construct a continuous in h family of Cauer ladder networks whose constitutive equations match for all h > 0 the discretization. It is proved that for a finite differences discretization...
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The Belt and Road Initiative and export variety: 1996–2019
PublicationThis study examines the association between the Belt and Road Initiative (BRI) and export variety (EV). We propose three hypotheses on how BRI may foster export markets (destinations) or export product lines. The estimates are based on a dataset constructed specifically for this analysis, covering 183 countries and linked with trade data from 1996 to 2019. We apply the instrumental variable (IV) approach in regressions for covering the...
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The analysis of firms’ involvement in internationalisation and determinants of its intensity – an analysis for developing and post-transition economies
PublicationThe study presents the empirical analysis of firms’ involvement in different forms of internationalisation: export, indirect export, import, indirect import and finally simultaneous exporting and importing. The analysis is based on firm-level data from the World Bank Enterprise Survey (March 2017 release). The empirical part is divided into two stages. Firstly account is taken of firms’ heterogeneity and then a Melitz type analysis...
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Dynamic analysis of temporary steel grandstand equipped with different types of bracing system
PublicationIn the paper, behaviour of a temporary steel grandstand equipped with two different types of bracing system has been analysed through the numerical study. A typical solution concerning application of a diagonal tubular members has been compared with elements proposed by authors and called polymer dampers. A polymer element consists of two L-shape steel members bonded with polymer mass. The aim of the paper is to verify the effectiveness...
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Finite Element Method Applied in Electromagnetic NDTE: - A Review
PublicationThe paper contains an original comprehensive review of finite element analysis (FEA) applied by researchers to calibrate and improve existing and developing electromagnetic non-destructive testing and evaluation techniques, including but not limited to magnetic flux leakage (MFL), eddy current testing, electromagnetic-acoustic transducers (EMATs). Premium is put on the detection and modelling of magnetic field, as the vast majority...
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Numerical investigation of the core eccentricity effect on wave propagation in embedded waveguide
PublicationThe paper presents results of theoretical and numerical investigation of guided wave propagation in two-layer bars with geometric imperfections in the form of eccentric location of steel core. Steel rod of diameter equal to 1 cm embedded in composite mortar-type cover with external diameter equal to 5 cm has been taken into consideration. Several different rods with variable size of eccentricity are analysed. Results for rods with...
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Delivery of Ancillary Services in Distribution Power Systems
PublicationOne of the technical and organizational challenges the power system faces in deregulated market conditions is to organize an ancillary services market. The growing share of distributed generation of variable (intermittent) energy sources and a change in the market position of consumers, causes the demand for distributed delivery of ancillary services. For this purpose, it is sought to use the ability of the regulatory measures:...
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Structural Reliability Assessment Of Corroded Tanker Ship Based On Experimentally Estimated Ultimate Strength
PublicationThis work deals with the reliability assessment of a tanker ship hull structure subjected to a vertical bending moment and corrosion degradation. The progressive collapse and ultimate load carrying capacity are estimated based on experimentally tested scaled box-shaped-specimens. The translation of the strength estimate of the scaled specimen to the real tanker ship hull structure is performed based on the dimensional theory developing...
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Selected results of measurements carried out in a ship power station with two generators working in parallel with the use of the NI PXIe-1062Q based measurement system
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (A/E v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering, of Gdynia Maritime University. The attached data set contains the results of measurements made...
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Numerical Model of Surface and Quasi-Spherical Sea Noise and Its Application to Analysis of DIFAR Systems
PublicationVarious types of passive sonar systems are used to detect submarines. These activities are complex and demanding. Therefore, computer simulations are most often used at the design stage of these systems. For this reason, it is also necessary to simulate the acoustic ambient noise of the sea. The article proposes a new numerical model of surface and quasi-spherical sea noise and presents its statistical parameters. The results of...
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The Application Of A Noise Mapping Tool Deployed In Grid Infrastructure For Creating Noise Maps Of Urban Areas
PublicationThe concept and implementation of the system for creating dynamic noise maps in PL-Grid infrastructure are presented. The methodology of dynamic acoustical maps creating is introduced. The concept of noise mapping, based on noise source and propagation models, was developed and employed in the system. The details of incorporation of the system to the PL-Grid infrastructure are presented. The results of simulations performed by...
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DYNAMIC ANALYSIS OF THE IMPACT OF VIBRATION ON HISTORICAL BUILDINGS - AN OWN PROJECT OF EXTERNAL STAIRCASE
PublicationThis article presents numerical simulations that concern modeling of interaction of the external staircase’s construction with the observation deck on historic water tower located at Gdansk University of Technology. The interaction occurring according to various methods of the staircase's construction support on the wall of the historic tower was compared. The external staircase that allows for entering onto the monument was subjected...
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Optymalizacja efektywności hamowania odzyskowego w transporcie szynowym przez sterowanie czasem przyjazdu na stację
PublicationArtykuł nawiązuje do poprzednich prac autorów, w których przedstawiono model organizacji ruchu kooperujących pociągów z uwzględnieniem optymalizacji wykorzystania energii zwracanej do sieci jezdnej. W przedstawionej pracy zmodyfikowano model zmieniając główną zmienną sterującą, mającą wpływ na efektywne wykorzystanie energii, z czasu odjazdu na czas przyjazdu pociągu na stację lub przystanek. Optymalizacja dokonywana jest przez...
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LINEAR CHARACTERISTICS OF THE SLOSHING PHENOMENON FOR THE PURPOSE OF ON-BOARD SHIP'S STABILITY ASSESSMENT
PublicationThe paper presents results of experimental research and numerical simulations of the sloshing phenomenon. The research was focused on computation of the heeling moment affecting stability of a vessel. The proposed linearisation enables application of the results to the assessment of the ship's stability. The dependence of the heeling moment upon localisation of a tank in the ship's hull is analysed. The heeling moment obtained...
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Influence of Flat Lapping Kinematics on Machinability of Ceramics
PublicationNew tools for flat grinding of ceramics are presented in the paper. Electroplated CBN tools (B64 and B107) were used in a modified single-disc lapping machine configuration. The results from experiments, such as the material removal rate and surface roughness parameters are presented and analyzed. Numerical simulations, based on the model for the shape error and tool wear estimation in machining with flat lapping kinematics, are...
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FEM approach to estimate the behaviour of biocomposite metal-surface coating system
PublicationA three dimensional (3D) model of biocomposite metal-surface coating system, which is influenced byknown external forces, is proposed. This model consists of the metallic substrate (Ti6Al4V) and thehydroxyapatite (HA) coating. Using FEM (finite element method), strain-stress maps of model weregenerated for investigating relations between the extreme stress of HA coating and the magnitude ofexternal force and the thickness of the...
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Doppler effect in the CW FM sonar
PublicationWhen sonars are used for military purposes they have to ensure unobtrusive operation, a feature that can be potentially secured by 'silent sonar' or continuous wave frequency modulation sonars (CW FM sonars). The article presents how these sonars operate and identifies the relations between their parameters. The Doppler effect and its impact on the CW FM sonar are studied to identify how it affects the sonar's parameters. The results...
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublicationMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...