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Search results for: CALCULATIONS AUTOMATION SOFTWARE
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ThreSpect a program for the determination of the Appearance Energies
Open Research DataDataset presents the “ThreSpect” computer program dedicated to simulating threshold energies of neutral and ionized products generated in the collisions of photons or charged particles with atoms and molecules.
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BET specific surface area measurements of bismuth oxide (Bi2O3) and gadolinium oxide (Gd2O3) structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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Floating treatment wetland with Equisetum hyemale - performance in nutrients and potentially toxic elements removal
Open Research DataThis data set contains the results of a microcosm experiment with floating treatment wetlands (FTW) conducted under artificial conditions. The goal of this experiment was to determine the effect of stress factors (Pb, As, increased salinity) on the nutrient uptake capacity of Equisetum hyemale in FTW. The ability of E.hyemale to uptake Pb and As was...
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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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The effect of different accelerators on the reclaiming efficiency of ground tire rubber
Open Research DataThe presented results concern the influence of different accelerators on the reclaiming efficiency of ground tire rubber (GTR). All the specimens were prepared using a two-roll mill and each sample was prepared in the same manner. Samples were submitted to curing analysis via Rheometer Monsanto 100S after 24 hours of aging. The attached data are related...
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BET specific surface area measurements of silica-coated bismuth oxide(Bi2O3) and gadolinium oxide (Gd2O3) structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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Complete input data to CFD 3D model of combustion in the large marine 4-stroke engine
Open Research DataInput data to CFD and 3D model of combustion process for large marine 4-stroke diesel engine.
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Curing characteristics of ground tire rubber modified by commercial additives
Open Research DataThe presented results show the influence of commercially available bitumen and transoctenamer rubber (TOR) on the curing behavior of GTR treated by a peroxide. Samples were prepared using a two-roll mill– all in the same manner. After 24 hours of aging at ambient conditions, they were submitted to the curing analysis via Rheometer Monsanto 100S. The...
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Spatial distribution of CO2, O2, CO, NO and temperature within a biowaste composting pile
Open Research DataThe dataset contains the color-coded isophlets illustrating the spatial distribution of gas concentrations (CO, CO2, O2 and NO) and the temperature in biowaste composting pile during 6 weeks of process. Four cross sections and two longitudinal cross sections (the left and right sides of the pile) were made using Surfer 10 software (Golden Software,...
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Thermgravimetric analysis (TGA) data of cement pastes containing pristine and silica-coated bismuth oxide and gadolinium oxide particles
Open Research DataThermogravimetric (TGA) data of cement pastes after 2, 7 and 28 days. Samples designations: Control, BG, BG-A and BG-B are associated with the specimen names in the associated publication.
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BET specific surface area measurements of silica-coated bismuth oxide (Bi2O3)/gadolinium oxide (Gd2O3) core-shell structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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The impact of carbon black particle size on curing characteristics of GTR modified with bitumen
Open Research DataPresented data shows an impact of particle size of GTR and three different loadings of carbon black on curing characteristics of GTR modified with bitumen. Samples were prepared using a two-roll mill – all in the same manner. After 24 hours of stabilization at ambient conditions they were submitted to the curing analysis via Rheometer Monsanto 100S....
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X-ray diffraction (XRD) of silica-coated bismuth oxide/gadolinium oxide (Bi2O3+Gd2O3) structures
Open Research DataData contain results from X-ray diffraction (XRD) measurements of pristine Bi2O3 and Gd2O3 structures using Aeris diffractometer (Malvern Panalytical, Malvern, UK) with Cu-Kα radiation (λ = 1.544 Å)
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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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Oxygen partial pressure and temperature dependence of series resistance of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element series resistance at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE1 resistance of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE1 resistance at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE2 frequency of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE2 frequency at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE1 capacity of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE1 capacity at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE1 frequency of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE1 frequency at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE2 resistance of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE2 resistance at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Oxygen partial pressure and temperature dependence of R-CPE2 capacity of symmetrical porous SrTi0.30Fe0.70O3 electrode on CGO substrate
Open Research DataThis dataset contains values of equivalent circuit element R-CPE2 capacity at different temperatures (800 °C, 700 °C, 600 °C and 500 °C) and oxygen partial pressures (100%, 80%, 50% 30%, 20%, 15%, 10%, 5%, 2.5%, 1%, and 0.3% pO2) of symmetrical SrTi0.30Fe0.70O3 electrode sintered at 800 °C. This values were obtained by fitting each measured impedance...
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Elastic wave propagation signals in concrete cube (experimental and calculated using discrete element method)
Open Research DataThe DataSet contains the results of the elastic wave propagation. Both experimental and numerical signals were obtained for the concrete cube with dimensions of 50 × 50 × 50 mm3. The specimen was made of concrete with called mortar concrete. The ingredients of the concrete mix were as follows: CEM I 42.5R (500 kg/m3), sand 0 – 2 (1500 kg/m3) and water...
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Curing characteristics and Mooney viscosity of reclaimed rubbers
Open Research DataPresented data shows the difference in curing characteristics and Mooney’s viscosity between commercially available reclaimed rubbers and ground tire rubber (GTR) with specific particle size distribution cured with the same curing system and with the same manner. Samples were prepared using a two-roll mill. After 24 hours of aging at ambient conditions,...
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Determination of the effective concentration of ketoprofen against the germination of Sorghum bicolor (sorghum) seeds
Open Research DataResearch data includes an attempt to determine the effective concentration of ketoprofen that inhibits germination of Sorghum bicolor (sorghum) seeds.
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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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The level of Knowledge and use of tax exemptions for R&D activities
Open Research DataThe following research data contains the answers of 259 entrepreneurs to questions regarding tax reliefs and exemptions for research and development activities. As part of the study answers to the following questions were obtained:Have you ever used the tax relief for new technologies / R&D?Has your company acquired a license / software (intangible...
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Tagged images with LEGO bricks part 2
Open Research DataThe data set conatins tagged images conatining LEGO bricks used for traning LEGO bricks detecting network. The images contain random number of the same LEGO bricks on white background. Only the whole bricks are labeled.
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St. Adalberd church 3D point model
Open Research DataResearch data show the church of St. Adalbert in Gdansk, Poland. Two layers are presented in the .zip file: one represents the laser scanning result, the second represents the point cloud from 36 photogrammetry images from the UAV system. The aligned point clouds formed the basis to create the high-resolution 3D model. Reference data are laser scanning...
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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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Green strength (buildability performance) of concretes containing magnetite aggregate (M0-M100) mixes
Open Research DataRaw data for determination of buildability (green strength) properties of concrete mixes determined by squeezing test using QuantumX MX840B with CATMAN-EASY software, determined after 15, 30, 45 and 60 minutes. Values present force and two displacement measurements by LVDT.Additionally, an Origin (*.opju) file with processed data presenting stress-strain...
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matK sequences alignment of Oncidium Sw. species
Open Research DataComparison of matK gene sequences of 28 species of Oncidium Sw.. Alignment was created using Clustal Omega ver.1.2.4 in SnapGene software 7.1.1.
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X-ray Photoelectron Spectroscopy studies of laser-induced titania nanotubes
Open Research DataThis dataset contains the results of high-resolution XPS studies obtained during the formation of the hollow nanopillar arrays through the laser-induced transformation of titania nanotubes.
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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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The XPS studies revealing the surface chemistry of Cu-Sn-TiO2 nanocomposite coatings
Open Research DataThe dataset contains the X-Ray Photoelectron Spectroscopy (XPS) data of nanocomposite Cu-Sn-TiO2 coatings electrodeposited from oxalic acid bath containing Cu and Sn salts as well as TiO2 nanoparticles under various treatments: mechanical stirring, ultrasonic or none. The details of the electrodeposition process are presented in the descriptor file...
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Study of the process of biofilm formation by UPEC IH11128 in the LB medium
Open Research DataBiofilm formation is a direct reaction of bacteria to environmental factors. In order to determine the influence of the medium composition on the ability of IH11128 on biofilm production, we cultured bacteria under the following conditions: LB medium, M9 medium + 0,2% glucose, M9 + 0,5% casamino acids, M9 + 0,5% casamino acids + 0,2% glycerol, M9 +...
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Study of the process of biofilm formation by UPEC DR14 in the LB medium
Open Research DataBiofilm formation is a direct reaction of bacteria to environmental factors. In order to determine the influence of the medium composition on the ability of DR14 on biofilm production, we cultured bacteria under the following conditions: LB medium, M9 medium + 0,2% glucose, M9 + 0,5% casamino acids, M9 + 0,5% casamino acids + 0,2% glycerol, M9 + 0,5%...
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X-ray Photoelectron Spectroscopy studies of citric acid adsorption on aluminium alloy 5754 in alkaline media
Open Research DataThis dataset contains the results of high-resolution XPS obtained during evaluation of high corrosion inhibition efficiency of citric acid towards aluminium alloy 5754 in bicarbonate buffer pH=11. The exposition duration of samples to electrolytic environment was 100 min. Each sample was exposed at different citric acid concentration ranging from 0...
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Electrochemical impedance spectra and CV curves of V2O5 nanocrystals
Open Research DataThe DataSet contains the EIS spectra for coin-cells and CV curves with the V2O5 nanocrystals obtained by the sol-gel method. Cyclic voltammetry and electrochemical impedance spectroscopy (EIS) were measured using the AUTOLAB 302N potentiostat-galvanostat under Nova software. The EIS measurements were recorded in the frequency range 100 kHz to 10 mHz...
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Electrochemical impedance spectra and CV curves of V2O5 nanorods
Open Research DataThe DataSet contains the EIS spectra for coin-cells and CV curves with the V2O5 nanorods obtained by the sol-gel method. Cyclic voltammetry and electrochemical impedance spectroscopy (EIS) were measured using the AUTOLAB 302N potentiostat-galvanostat under Nova software. The EIS measurements were recorded in the frequency range 100 kHz to 10 mHz for...
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Hourly GNSS-derived integrated moisture in the global tropics for the years 2001-2018
Open Research DataGlobal tropics are essential in formulating weather patterns and climate across various latitudes through atmospheric teleconnections. Since water vapour is an essential parameter in atmospheric convection and, thus, latent heat release, its tropical variability on different time scales is crucial in understanding weather and climate changes. The provided...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...