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Search results for: molecular dynamics simulation
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Dynamics of a linear pneumatic actuator with 50 mm piston diameter and 150 mm stroke subjected only to a mass load of 640 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 100 mm stroke subjected only to a mass load of 900 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 300 mm stroke subjected only to a mass load of 2570 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 150 mm stroke subjected only to a mass load of 2570 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 63 mm piston diameter and 100 mm stroke subjected only to a mass load of 750 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 63 mm piston diameter and 300 mm stroke subjected only to a mass load of 1040 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 50 mm piston diameter and 100 mm stroke subjected only to a mass load of 1530 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 63 mm piston diameter and 150 mm stroke subjected only to a mass load of 1640 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 100 mm stroke subjected only to a mass load of 1100 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 100 mm stroke subjected only to a mass load of 2570 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Measurements of raising of 160EC pantograph type
Open Research DataIn this description the results of the experiment and also simulation performed on the total assembly of the 160 EC pantograph type is given. Multibody dynamics of pantograph rising due to external torque and forces are measured for parameter validation of the pantograph model.
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Long-term hindcast simulation of currents in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of currents 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 model was coupled...
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Long-term hindcast simulation of sea level in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of sea level fluctuations 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 model...
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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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Ocean mixed layer dynamics: high-resolution simulations of wind, wave and convective effects
Open Research DataThis dataset contains results of high-resolution numerical simulations of the ocean mixed layer (OML) forced by wind, waves and cooling from the atmosphere, i.e., under strongly turbulent, convective conditions. The goal is to provide detailed, three-dimensional information about OML circulation, turbulent kinetic energy, and temperature and salinity...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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The effect of chitosan concentration and molecular weight on endotoxin content
Open Research DataThe dataset includes results to determine the effect of chitosan concentration and molecular weight on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Chitosan 0.6% in 0.1M glycolic acid from Chemat LMW, MMW, and HMW were used...
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Molecular differences in mitochondrial DNA (mtDNA) genomes of dogs with malignant mammary tumours
Open Research DataThe aim of this study was to determine molecular defects in mitochondrial DNA with the use of large-scale genome analysis in malignant canine mammary gland tumours and indicate whether these changes were linked with the carcinogenesis process. With the use of the NGS technology, we sequenced 27 samples of mtDNA isolated from blood and tumours obtained...
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Dynamics of S-unimodal maps used in population modeling.
Open Research DataS-unimodal maps are maps of the interval with negative Schwarzian derivative and having only one turning point (such that the map is increasing to the left of the turning point and decreasing to the right of it). Theory of S-unimodal maps is now a well-developed branch of discrete dynamical systems, including famous Singer theorem which implies existence...
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Open Research DataNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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Simulation of signal acquisition from a rotary flowmeter
Open Research DataThe dataset contains results of simulation measuring the flow of homogeneous substances by rotational flow meter: a moment of impulse at the output of flow meter, time between successive pulses, number of pulses counted from standard generator and relative error of measurement.
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Long-term hindcast simulation of sea ice in the Baltic Sea
Open Research DataThe data set contains the results of numerical modeling of sea ice 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). A numerical dynamic-thermodynamic model...
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The number of work permits issued (in thousands) and the dynamics of changes (%, year on year) in 2008-2018
Open Research DataThe number of work permits issued increased from 18,000 in 2008 to nearly 329 thousand in 2018, i.e. by 18 times. The largest increases in nominal terms occurred in 2015-2018, noting a change from 66 thousand in 2015, up to 127 thousand in 2016, 236,000 in 2017 and 329 thousand in 2018. The number of permits issued (in thousands) and the dynamics of...
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ECG measurement in the bathtub - electrodes at the feet, 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 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 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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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 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 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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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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Simulation of ship spiral test for ballast and full load conditions
Open Research DataThe data show the results of the spiral test for the simplified ship model, taking into account two states of loading: ballast and full load. The data set contains the results of time simulation for sea state 10 on the Beaufort scale: changes in rudder angle delta_tab[deg]; angular velocity r_tab[deg/s]; surge velocity u_tab (m/s); sway velocity v_tab...
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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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Influence of bio-polyols with different molecular weight on properites of PUR-PIR foams
Open Research DataThis work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties of rigid polyurethane-polyisocyanurate (PUR-PIR). The influence of bio-polyols addition on foam properties was investigated by mechanical testing, Fourier transform infrared spectroscopy...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 10 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 3 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Data obtained by numerical simulation for X-ray focusing using a finite difference method
Open Research DataThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied.
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Number of statements issued about the intention to entrust the performance of work and the dynamics of change (%, year to year) in 2008-2018
Open Research DataWhen analyzing data on declarations of intention to entrust work to a foreigner, whose registration was completed at the end of 2017, with data on declarations on entrusting work to a foreigner, effective from 01/01/2018, it should noted that since 2018 the scope of data regarding statements. Currently they apply only to works that are not considered...
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The dataset of simulations for optimal and non-optimal rotating receiver angles of multicoil dynamic wireless power transfer system
Open Research DataThe provided dataset is part of the simulation results shown in related journal paper "Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer".
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The dataset of coupling coefficients for rotating receiver of multicoil dynamic wireless power transfer system
Open Research DataThe provided dataset is part of the simulation results shown in related journal paper "Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer".
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Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters
Open Research DataThe data set contains the simulation files related to the research paper “Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters”, https://doi.org/10.4271/2022-01-1080.
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WRF forecasting data of severe weather event in Central Europe on 11 August 2017
Open Research DataThis dataset is related to the forecasting of weather conditions in Central Europe on 11 August 2017. During that day, the severe and devastating weather phenomenon (derecho) occurred in Poland. The simulations were carried out using the Weather Research and Forecasting (WRF) model version 4.2.1 with the initial and boundary conditions from the Global...