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Long-term hindcast simulation of water temperature and salinity in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of water temperature and salinity over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic...
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Simulation of perovskite-based CuI/CH3NH3PbI3/TiO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/TiO2 model structure (Model 1) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/SnO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/SnO2 model structure (Model 2) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/ZnO solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/ZnO model structure (Model 3) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of ship turning circle test for ballast and full load conditions
Open Research DataThe data show the results of the turning circle spiral test for the simplified ship model, taking into account two states of loading: ballast and full load. During the circulation test, the manoeuvrability of the vessel is tested.
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ECG measurement in the bathtub - electrodes on the sides of the bathtub, bath simulation - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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Simulation of the weight averaging of pulse frequency modulated sensor output signal
Open Research DataThe aim of the research is investigation of the efficiency of weight averaging of pulse frequency modulated signal. It was shown that from the point of view of the reduction of the sampling error the best are polynomial weighing functions, for which the maximum of this component error decreases proportionally to the appropriate power of the number of...
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The generalized Suzuki model of the multipath fading channel
Open Research DataThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The generalized Suzuki fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Local response surface approximations and variable-fidelity electromagnetic simulations for computationally efficient microwave design optimisation
PublicationIn this study, the authors propose a robust and computationally efficient algorithm for simulation-driven design optimisation of microwave structures. Our technique exploits variable-fidelity electromagnetic models of the structure under consideration. The low-fidelity model is optimised using its local response surface approximation surrogates. The high-fidelity model is refined by space mapping with polynomial interpolation of...
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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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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublicationThe international trade plays crucial role in today’s globally developed world’s economy. Many people are unaware of the unimaginable volume of cargo being transported every year by oceans and seas. For most of the time invisible from land the shipping industry preserves its strong position of the most cost-efficient and environmental friendly mean of transport. However during last years the shipping industry is under great pressure...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Use of Innovative and Advanced Computer Simulations of Chemical Speciation of Heavy Metals in Soils and Other Environmental Samples
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
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UNRES-Dock—protein–protein and peptide–protein docking by coarse-grained replica-exchange MD simulations
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Experiments and Numerical Simulations of the Annealing Temperature Influence on the Residual Stresses Level in S700MC Steel Welded Elements
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Broadening the scope of measurement and analysis of vibrations of an organ pipe employing intensity probe, simulations, and highspeed camera
PublicationThis paper shows an integrated approach to measure, analyze, and model phenomena occurring in an organ pipe driven by pressurized air. The aim of this paper is two-fold, i.e., to measure the pressure signal and the intensity field around the mouth by means of an intensity probe and to visualize and observe the motion of the air jet, which represents the excitation mechanism of the system. This is realized through two techniques,...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublicationParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublicationThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Full-scale CFD simulations for the determination of ship resistance as a rational, alternative method to towing tank experiments
PublicationResults of ship resistance predictions obtained from towing tank experiments are affected by the method used to extrapolate from a model scale to a ship scale. Selection of method to determine a form factor is subjective and the extrapolation method is accurate for typical hull forms. For innovative hull forms the proper method for calculating the form factor is questionable. Moreover, the influence of the extrapolation method...
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublicationThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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A study on microcrack monitoring in concrete: discrete element method simulations of acoustic emission for non-destructive diagnostics
PublicationThe research is focused on the monitoring of fracture evolution in concrete beams under three-point bending using the acoustic emission technique and the discrete element method. The main objective of the study was to numerically and experimentally investigate the mechanism behind the generation of elastic waves during acoustic emission events and their interaction with micro- and macro-cracking in concrete beams under monotonic...
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Finite element method simulations of various cases of crash tests with N2/W4/A steel road barrier
PublicationThe subject of this study is performance of N2/W4/A steel road safety barrier investigated in numerical simulations. System was checked under several types of initial conditions, which were assumed basing on the TB11 and TB32 normative crash tests. The main goal of present study is to investigate the relationship between initial conditions (angle and velocity) of the impact and the severity indices (associated to the vehicle occupant) during...
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Experimental and numerical simulations of flow and heat transfer in heat exchanger elements using liquid crystal thermography.
PublicationW artykule przedstawiono założenia oraz sposób prowadzenia eksperymentu i obliczeń numerycznych wymiany ciepła w modelu wymiennika ciepła przy użyciu termografii ciekłokrystalicznej.
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublicationThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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3D DEM simulations of monotonic interface behaviour between cohesionless sand and rigid wall of different roughness
PublicationArtykuł omawia wyniki metodą elementów dyskretnych (DEM) dotyczace zachowania się strefy kontaktu między bezkohezyjnym piaskiem a sztywną scianą o różnej szorstkości. Obliczenia wykonano dla dla różnej wysokości, nachylenia i rozstawu rowków wzdłuż sciany, które symulowały jej szorstkość. W symulacjach zmieniano dodatkowo ciśnienie pionowe i początkowy wskaźnik porowatosci piasku. Nacisk położono na wpływ szorstkości na mobilizowany...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on pressure levels as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from ERA5 on pressure levels. Simulation was performed for two starting hours: at 00:00 and...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GFS data as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Forecast System (GFS). Simulation was performed for two starting hours: at 00:00...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GDAS data as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Data Assimilation System (GDAS). Simulation was performed for two starting hours:...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ECMWF data as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from European Centre for Medium-Range Weather Forecasts (ECMWF). Simulation was performed...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on model levels as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from ERA5 on model levels. Simulation was performed for two starting hours: at 00:00 and 12:00...
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublicationW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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Non-linear circuit model of a single doubly-fed induction machine formulated in natural axes for drive systems simulation purposes
PublicationMathematical modelling and a circuit model formulated in natural axes of a single doubly-fed induction machine, with the account of magnetic circuit nonlinearity are presented in the paper. Derivation of the model differential equations was based on Lagrange's energy method. State functions of magnetic elements in the model are non-linear and depend on all currents flowing in the machine windings and on the angle of rotor position....
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FEM Analysis of Multi Storied RC Structure using (E-TAB simulation ) and Need of High rise structures in Developing Countries
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Cementless controlled low-strength material (CLSM) based on waste glass powder and hydrated lime: Synthesis, characterization and thermodynamic simulation
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A Dynamic Forecast Demand Scenario Analysis to Design an Automated Parcel Lockers Network in Pamplona (Spain) Using a Simulation-Optimization Model
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Comparison of Macintosh and Intubrite laryngoscopes for orotracheal intubation by nurses during resuscitation: preliminary data of a randomized crossover simulation-based study
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Conducted emi identification in power electronic converters : modeling of EMI generation and propagation using circuit simulation and wiener filtering methods.
PublicationThis work presents the circuit simulations and the conventional signal processing technique (Wiener filtering) in order to reconstruct conducted ElectroMagnetic Interferences (EMI), generated and propagated in power electronics converters. In the simulation study, the most accurate presently available models of components of circuit have been used and improved. The proposed Wiener filtering method allows to identifying the transfer...
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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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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublicationThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Integrating modelling, simulation and data management tools to create a planning support system for the improvement of air quality by urban planning solutions
PublicationThe urbanization pressure requires urban planners, designers, and policy makers to be more responsive to the challenges related to improving the quality of the urban environment and the living conditions of the inhabitants. One of the many environmental issues that need to be taken into account is urban air pollution. As the process of urban ventilation and air pollution dis-persion is significantly affected by the urban layout,...
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Fast EM-Driven Nature-Inspired Optimization of Antenna Input Characteristics Using Response Features and Variable-Resolution Simulation Models
PublicationUtilization of optimization technique is a must in the design of contemporary antenna systems. Often, global search methods are necessary, which are associated with high computational costs when conducted at the level of full-wave electromagnetic (EM) models. In this study, we introduce an innovative method for globally optimizing reflection responses of multi-band antennas. Our approach uses surrogates constructed based on response...