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441 results for “Battery”
Lithium-Ion Batteries in Automated Guided Vehicles (AGVs) dataset for article "Automated Battery Power Fade Estimation for Fast Charge and Discharge Operations"
<p>Dataset of aggregated information related to discharge-only cycles of lithium-ion battery packs employed in Automated Guided Vehicle systems.</p> <p>The dataset supports the study in conference article "Automated Battery Power Fade Estimation for Fast Charge and Discharge Operations"</p>
Fast Method for Calibrated Self-Discharge Measurement of Lithium-Ion Batteries including Temperature Effects and Comparison to Modelling
<p>Self-discharge data related to the manuscript entitled: 'Fast Method for Calibrated Self-Discharge Measurement of Lithium-Ion Batteries including Temperature Effects and Comparison to Modelling', submitted to Energy Reports on 26 April 2023.</p>
Maximum temperature data from thermal safety assessment of type 21700 lithium-ion batteries with NMC, NCA and LFP cathodes by means of Accelerating Rate Calorimetry (ARC)
<p>Data of safety investigation and thermal abuse behavior of commercial type 21700 LIB cells is provided.</p> <p>It has been acquired with Accelerating Rate Calorimetry (ARC), using a Thermal Hazard Technology type ES ARC.</p> <p>Moreover, thermal abuse was done by means of the so-called Heat-Wait-Seek (HWS) test, at different states of charge (SOC) from 0 to 100.</p> <p>Different cathode chemistries are compared (NMC, NCA and LFP), as well as for NCA chemistry, the high energy (HE) and high power (HP) cell design.</p> <p>For each cell, data includes the maximum temperature measured during thermal abuse at the surface on the center of the cell. Additionally, the mean value and standard deviation for each cell type and state of charge is provided.</p> <p>This data is supporting this article in the journal Batteries:</p> <p><a href="https://doi.org/10.3390/batteries9050237">https://doi.org/10.3390/batteries9050237</a></p> <p>Additional supporting material to this article are the exothermal data for thermal abuse, that are published here:</p> <p><a href="https://doi.org/10.5281/zenodo.7707929">https://doi.org/10.5281/zenodo.7707929</a></p> <p> </p>
Formation and cycling data for Na-ion batteries from high-throughput synthesis, coating, and assembly
<p>Formation and cycling data from a combinatorial/high-throughput upscaling process for the production and characterization of sodium-ion batteries. The process involves batch synthesis, screen printing of electrodes, robotic cell assembly, and battery cycling. The goal of this study was to test how fast a new chemistry (to the group) could be introduced into the workflow and if we are able to enhance efficiency, accuracy, and reproducibility. The cathode material, Na0.9[Cu0.22Fe0.30Mn0.48]O2, was synthesized through a solid-state reaction (Na2CO3 (purity 99.5 %), CuO (purity 99.7 %), Fe2O3 (purity 99.9 %) and Mn2O3 (purity 98 %) at 850°C for 15h) in a pressed pellet (10 MPa) that was ground up again to make a slurry. The electrodes were prepared using screen printing, which offers simplicity, low cost, and quick coating of large areas in a reproducible manner. The binder was sodium carboxymethyl cellulose to make the electrodes water processable in air. The assembled batteries utilized the synthesized cathode material and hard carbon as the anode, with a glass fiber separator and a 1M NaPF6 EC:EMC 3:7 with 2 wt% FEC electrolyte.</p>
Ageing Data of Lithium-ion "Panasonic NCR18650B" Battery Cells
<p>A large-scale battery aging experiment dataset is presented in this dataset.<br> In total, 116 Lithium-ion cells were cycled in a controlled temperature ambient until they reached the end-of-life.<br> The cycling includes 37 different aging load profiles and more detailed reference tests throughout the whole lifespan of the cells.<br> The load profiles vary in seven parameters (i.e., temperature, charge current, average discharge current, peak discharge current, frequency, average state of charge, and state of charge swing) and were set up by a design of experiment.<br> Different approaches for the estimation of state-of-charge and state-of-health can be provided and analyzed by the offered data set.<br> Thus this dataset forms a broad basis for battery modeling or battery management algorithms for electric vehicles and hybrid electric vehicles.</p> <p>For further details, see the linked publication.</p>
Dataset for publication "Influence of precursor morphology and cathode processing on performance and cycle life of sodium-zinc chloride (Na-ZnCl2) battery cells"
<p>High-temperature sodium-metal battery; sodium-metal halide battery (ZEBRA); molten-salt battery; zinc battery for stationary energy storage; alkali metal anode.</p> <p>Datasets used in the above manuscript. </p>
Voltage-based strategies for preventing battery degradation under diverse fast-charging conditions
<p>Here are the simulated datasets for the work 'Voltage-based strategies for preventing battery degradation under diverse fast-charging conditions', published in ACS Energy Letters, September 2023. The utilization of these datasets is demonstrated in the associated GitHub project folder https://github.com/zachkonz/Voltage-based-plating-prevention.</p>
A battery of in silico models application for pesticides exerting reproductive health effects: assessment of performance and prioritization of mechanistic studies
<p>Dataset of Table 1-7</p> <p>Data of Table 1, “Pesticides and their classification”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Tab1.PNG). Corresponding raw data is regarding classification in the hazard class reproductive toxicity available on line. All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK__Tab1_PPP_27_1_M.txt) in txt format.</p> <p> </p> <p>Data of Table 2, “PDB structures of nuclear receptors used in VTL and ED” </p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Tab2 15 meta data files as pdf-format with information sources of PDB structures used in employed in silico models (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M15.pdf). All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab2_27_2_M.txt) in txt format.</p> <p> </p> <p>Data of Table 3, “Results of in vivo studies (Shepelska et al., 2021; Shepelskaya and Kolyanchuk, 2021; Shepelskaya and Kolianchuk, 2018)”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Table3.PNG). Three meta data file as pdf-format with data of in vivo studies (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M3.pdf). All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab3_27_3_M.txt) in txt format.</p> <p> </p> <p>Data of Table 4, “Results of in silico modelling of pesticides interaction with nuclear receptors”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab4.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf). All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab4_24_1-2_M.txt) in txt format.</p> <p> </p> <p>Data of Tabe 5, “Combination of in silico results with in vitro results by considering as positive result only where both in silico models predict a hit (Combined 1)”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab5.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf).</p> <p>Corresponding raw data with ToxCast results provided as seventeen files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_2.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_3.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_4.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_5.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_6.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_7.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_8.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_9.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_10.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_11.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_12.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_13.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_14.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_15.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_16.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_17.csv)All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab5_24_25_1_M.txt) in txt format.</p> <p> </p> <p>Data of Table 6, “Combination of in silico results with in vitro results by considering as a positive any in silico hit independently of the employed model (Combined 2)”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab6.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf).</p> <p>Corresponding raw data with ToxCast results provided as seventeen files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_2.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_3.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_4.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_5.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_6.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_7.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_8.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_9.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_10.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_11.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_12.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_13.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_14.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_15.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_16.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_17.csv)All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab6_24_25_1_M.txt) in txt format.</p> <p> </p> <p>Data of Table 7, “Metrics of performance of in silico models separately and combined.”</p> <p>The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab7.PNG). Corresponding raw data with calculation of relevant performance metrics provided as one file in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_26_1.csv). One meta data file as pdf-format with detailed description of the method used for calculation (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_26_1_M1.pdf).</p> <p>All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab7_26_1_M.txt) in txt format.</p>
Battery and water heater energy elasticity performance optimisation
<p>This dataset provides actual data demonstrating the INVADE European Union initiative (https://h2020invade.eu/) from the Bulgarian pilot situated in Albena resort, Bulgaria (https://albena.bg/). It represents results from two different approaches to energy elasticity - using a 200kWh industrial sized battery with a combination of a PV, as well as using water heaters with a combination of thermal solar collectors. For both approaches, the system takes into account the energy prices as listed in the Independent Bulgarian Energy Exchange (http://www.ibex.bg/en), as well as weather forecast for the expected energy production from the solar panels.</p> <p><strong>Battery.xlsx</strong> (16 days worth of data for the battery as follows):</p> <ul> <li>Timestamp: the time stamp of the entered data point</li> <li>IBEX SpotPrice (EUR/MWh): the energy price for the current data point</li> <li>Consumption (kWh): the current energy consumption from the grid as taken from the energy meter into the facility</li> <li>ChargingPowerRegulation (kW): control signal received from the system to charge the battery</li> <li>DischargingPowerRegulation (kW): control signal received from the system to discharge the battery</li> <li>EnergyLevel (kWh): the energy level of the battery</li> <li>PV Production (kWh): the produced energy by the PV installation</li> <li>ActualSolarIrradiation (W/m^2): the current solar irradiance</li> <li>ActualTemperature (℃): the current temperature</li> </ul> <p><strong>WaterHeater.xlsx</strong> (1 month worth of data for the water heater as follows):</p> <ul> <li>Timestamp: the time stamp of the entered data point</li> <li>IBEX SpotPrice (EUR/MWh): the energy price for the current data point</li> <li>Consumption (kWh): the current energy consumption from the grid as taken from the energy meter into the facility</li> <li>EnergyLevelHeat (kWh): the current thermal energy level in the water boilers</li> <li>EnergyHeatCapacity (kWh): the current thermal energy capacity of the water boilers</li> <li>HeatProduction (kWh): the current thermal energy production by the solar thermal collectors</li> <li>ActualSolarIrradiation (W/m^2): the current solar irradiance</li> <li>ActualTemperature (℃): the current temperature</li> </ul> <p>Please, make all Creative Commons license attributions for usage of this dataset to "Albena AD (https://albena.bg/)"</p>
Visualization of Dissolution-Precipitation Processes in Lithium-Sulfur Batteries: Supporting Data
<ul> <li>Contours_1.gif: 0 mA/g - pristine state</li> <li>Contours_2.gif: 30 mA/g</li> <li>Contours_3.gif: 80 mA/g</li> <li>Contours_4.gif: 130 mA/g</li> <li>Contours_5.gif: 180 mA/g</li> <li>Contours_6.gif: 230 mA/g</li> <li>Contours_7.gif: 330 mA/g - no remaining solid sulphur</li> </ul>
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
<p>This dataset presents molecular properties critical for battery electrolyte design, specifically solvation energies, ionization potentials, and electron affinities. The dataset is intended for use in machine learning model testing and algorithm validation. The properties calculated include solvation energies using the COSMO-RS method [1] and ionization potentials and electron affinities using various high-accuracy computational methods as implemented in MOLPRO [2]. Computational details can be found in Ref. [3], with scripts used to generate the data mostly uploaded to our github repository [4].</p> <p>Molecular Datasets Considered:</p> <ul> <li> <p>QM9 Dataset: Contains small organic molecules broadly relevant for quantum chemistry [5]</p> </li> <li> <p>Electrolyte Genome Project (EGP): Focuses on materials relevant to electrolytes.[6]</p> </li> <li> <p>GDB17 and ZINC databases: Offer a broad chemical diversity with potential application in battery technologies. [7, 8]</p> </li> </ul> <h2>Data structure</h2> <p>How to Load the Data:</p> <p>All files can be loaded with</p> <p><br><code>import json</code></p> <p><code>with open("file.json", "r") as f:</code><br><code> data_dict = json.load(f)</code></p> <p><br>and the filestructure can be explored with</p> <p><code>data_dict.keys()</code></p> <p>We have also added an example script in python that shows how to extract all data from the JSON files following this link</p> <p><a href="https://github.com/chemspacelab/VienUppDa/blob/main/SolQuest/BIG_MAP_DATA/load_db.py">How to extract the data</a></p> <p>Note the file structure of the the AMONS JSON files is slightly different as explained below!</p> <h3>Solvation energies</h3> <p>The data is stored in two types of JSON archives: files for full molecules of GDB17 and ZINC and files for amons of GDB17 and ZINC. They are structured differently as amon entries are sorted by the number of heavy atoms in the amon (e.g., all amons with 3 heavy atoms are stored in <code>ni3</code>). Because of the large number of amons with 6 or 7 heavy atoms,they are further split into <code>ni6_1</code>, <code>ni6_2</code>, and so on. A sub dictionary of an amon dictionary or a full molecule dictionary contains the following keys:</p> <p><code>ECFP</code> - ECFP4 representation vector</p> <p><code>SMILES</code> - SMILES string</p> <p><code>SYMBOLS</code> - atomic symbols</p> <p><code>COORDS</code> - atomic positions in Angstrom</p> <p><code>ATOMIZATION</code> - atomization energy in [kcal/mol]</p> <p><code>DIPOLE</code> - dipole moment in Debye</p> <p><code>ENERGY</code> - energy in Hartree</p> <p><code>SOLVATION</code> - solvation energy in [kcal/mol] for different solvents at 300 K.</p> <p> </p> <p>Files:</p> <p> </p> <p><strong><em><code>GDB17.json.zip</code> </em></strong>(unpack with unzip first with unzip <strong><em><code>GDB17.json.zip</code></em></strong>) - subset of GDB17 random molecules</p> <p><strong><em><code>AMONS_ZINC.json</code> </em></strong>-<strong><em> </em></strong>all<strong><em> </em></strong>amons of ZINC up to 7 heavy atoms</p> <p><strong><em><code>EGP.json</code> </em></strong>- EGP molecules</p> <p><code><strong><em>AMONS_GDB17.json</em></strong></code> - all amons of GDB17 up to 7 heavy atoms</p> <p><code><strong>QM9IPEA_raw_molpro_output</strong>.zip</code> - compressed folder with raw Molpro input and output files</p> <table> <tbody> <tr> <td><strong>File Name</strong></td> <td><strong>Description </strong></td> <td><strong>Molecules</strong></td> </tr> <tr> <td>AMONS_GDB17.json</td> <td>GDB17 amons</td> <td>37860</td> </tr> <tr> <td>AMONS_ZINC.json</td> <td>ZINC amons </td> <td>88771</td> </tr> <tr> <td>GDB17.json</td> <td>Subset of GDB17</td> <td>309468</td> </tr> <tr> <td>EGP.json </td> <td>EGP molecules </td> <td>18362</td> </tr> </tbody> </table> <p>Atomic energies $E_{at}$ at BP and def2-TZVPD level in Hartree [Ha]</p> <table> <tbody> <tr> <td><strong>Element</strong></td> <td><strong>H</strong></td> <td><strong>C</strong></td> <td><strong>N</strong></td> <td><strong>O</strong></td> <td><strong>F</strong></td> <td><strong>Br</strong></td> <td><strong>Cl</strong></td> <td><strong>S</strong></td> <td><strong>P</strong></td> </tr> <tr> <td>Eat [Ha]</td> <td>-0.5</td> <td> -37.85</td> <td> -54.60</td> <td> -75.09</td> <td>-99.77</td> <td>-2574.40</td> <td> -460.20</td> <td> -398.16</td> <td>-341.30</td> </tr> </tbody> </table> <p> </p> <table> <tbody> <tr> <td><strong>B</strong></td> <td><strong>Si</strong></td> </tr> <tr> <td> -24.65</td> <td> -289.40</td> </tr> </tbody> </table> <p>We follow the convention of negative atomization energies for stablity compared to the isolated atoms:</p> <p>$E_{atomization} = E_{mol} - \sum_{i} E_{at,i}$</p> <p><br>Free energy of solvation at 300 K in [kcal/mol]:</p> <h3>Ionization potentials and electron affinities</h3> <p>The upload contains two JSON files, <strong><em>QM9IPEA.json</em></strong> and <strong><em>QM9IPEA_atom_ens.json</em></strong>. <strong><em>QM9IPEA.json </em></strong>summarizes MOLPRO calculation data grouping it along the following dictionary keys:</p> <p> </p> <p><strong>QM9IPEA.json</strong></p> <p><code>COORDS</code> atom coordinates in Angstroms<br><code>SYMBOLS</code> atom element symbols<br><code>ENERGY</code> total energies for each charge (0, -1, 1) and method considered<br><code>CPU_TIME</code> CPU times (in seconds) spent at each step of each part of the calculation<br><code>DISK_USAGE</code> highest total disk usage in GB<br><code>ATOMIZATION_ENERGY</code> atomization energy at charge 0 (all methods)<br><code>IONIZATION_ENERGY</code> ionization energy for all methods<br><code>ELECTRON_AFFINITY</code> electron affinity for all methods<br><code>HOMO_ENERGY</code> HOMO energy from DFHF calculations<br><code>LUMO_ENERGY</code> LUMO energy from DFHF calculations<br><code>QM9_ID</code> ID of the molecule in the QM9 dataset</p> <p><strong>QM9IPEA_atom_ens.json</strong></p> <p><code>SPINS</code> the spin assigned to elements during calculations of atomic energies<br><code>ENERGY</code> energies of atoms using different methods</p> <p> </p> <p> </p> <p>All energies are given in Hartrees with NaN indicating the calculation failed to converge. Ionization potentials and electron affinities can be recovered as energy differences between neutral and charged (+1 for ionization potentials, -1 for electron affinities) species.</p> <p>"CPU_time" entries contain steps corresponding to individual method calculations, as well as steps corresponding to program operation: "INT" (calculating integrals over basis functions relevant for the calculation), "FILE" (dumping intermediate data to restart file), and "RESTART" (importing restart data). The latter two steps appeared since we reused relevant integrals calculated for neutral species in charged species' calculations; we also used restart functionality to use HF density matrix obtained for the neutral species as the initial density matrix guess for the SCF-HF calculation for charged species. NaN CPU time value means the step was not present or that the calculation is invalid. Note that the CPU times were measured while parallelizing on 12 cores and were not adjusted to single-core.</p> <p><strong> </strong></p> <p><strong><em>QM9IPEA_atom_ens.json</em></strong> contains atomic energies used to calculate atomization energies in <strong><em>QM9IPEA.json</em></strong>, the dictionary keys are:</p> <p><code>SPINS</code> - the spin assigned to elements during calculations of atomic energies.</p> <p><code>ENERGY</code> - energies of atoms using different methods.</p> <p> </p> <p>(Note that H has only one electron and thus does not require a level of theory beyond Hartree-Fock.)</p> <p>NOTE: Additional calculations were performed between publication of arXiv:2308.11196 and creation of this upload. For the version of the dataset used in the manuscript, please refer to DOI:10.5281/zenodo.8252498.</p> <h3>Acknowledgement</h3> <p>This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 957189 (BIG-MAP) and No. 957213 (BATTERY 2030+). O.A.v.L. has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 772834). O.A.v.L. has received support as the Ed Clark Chair of Advanced Materials and as a Canada CIFAR AI Chair. O.A.v.L. acknowledges that this research is part of the University of Toronto’s Acceleration Consortium, which receives funding from the Canada First Research Excellence Fund (CFREF). Obtaining the presented computational results has been facilitated using the queueing system implemented at <a href="https://leruli.com">https://leruli.com</a>. The project has been supported by the Swedish Research Council (Vetenskapsrådet), and the Swedish National Strategic e-Science program eSSENCE as well as by computing resources from the Swedish National Infrastructure for Computing (SNIC/NAISS).</p> <p> </p> <h3>References</h3> <p>[1] Klamt, A.; Eckert, F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilibria 2000, 172, 43–72</p> <p>[2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schutz, M. Molpro: a general-purpose quantum chemistry program package. WIREs Comput. Mol. Sci. 2012, 2, 242–253</p> <p>[3] arxiv link of draft</p> <p>[4] <a href="https://github.com/chemspacelab/ViennaUppDa">https://github.com/chemspacelab/ViennaUppDa</a></p> <p>[5] Ramakrishnan, R.; Dral, P. O.; Rupp, M.; von Lilienfeld, O. A. Quantum chemistry structures and properties of 134 kilo molecules. Sci. Data 2014, 1, 140022</p> <p>[6] Qu, X.; Jain, A.; Rajput, N. N.; Cheng, L.; Zhang, Y.; Ong, S. P.; Brafman, M.; Mag- inn, E.; Curtiss, L. A.; Persson, K. A. The Electrolyte Genome Project: A big data approach in battery materials discovery. Comput. Mater. Sci. 2015, 103, 56–67</p> <p><strong> </strong>[7] Ruddigkeit, L.; van Deursen, R.; Blum, L. C.; Reymond, J.-L. Enu- meration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17. Journal of Chemical Information and Modeling 2012, 52, 2864–2875</p> <p>[8] Irwin, J. J.; Shoichet, B. K. ZINC A Free Database of Commercially Available Compounds for Virtual Screening. Journal of Chemical Information and Modeling 2005, 45, 177–182.</p>
Underlying dataset for battery pack degradation - Understanding aging in parallel-connected lithium-ion batteries under thermal gradients
<p>This record constitutes the raw data underlying the paper "<i>Battery pack degradation - Understanding aging in parallel-connected lithium-ion batteries under thermal gradients</i>" (<a href="https://www.researchsquare.com/article/rs-2535223/v1">preprint link</a>)</p><p>The dataset contains all raw data, processed data and analysis codes used to generate figures in the publication. Abstract is as follows:</p><blockquote><p>Practical lithium-ion battery systems require parallelisation of tens to hundreds of cells, however understanding of how pack-level thermal gradients influence lifetime performance remains a research gap. Here we present an experimental study of surface cooled parallel-string battery packs (temperature range 20-45 °C), and identify two main operational modes; convergent degradation with homogeneous temperatures, and (the more detrimental) divergent degradation driven by thermal gradients. We attribute the divergent case to the, often overlooked, cathode impedance growth. This was negatively correlated with temperature and can cause positive feedback where the impedance of cells in parallel diverge over time; increasing heterogeneous current and state-of-charge distributions. These conclusions are supported by current distribution measurements, decoupled impedance measurements and degradation mode analysis. From this, mechanistic explanations are proposed, alongside a publicly available aging dataset, which highlights the critical role of capturing cathode degradation in parallel-connected batteries; a key insight for battery pack developers.</p></blockquote>
Autonomous millimeter scale high throughput battery research system
<p>In this study, we present data from high-throughput cyclic voltammetry (CV) test, derived by our digital workflow, Auto-MISCHBARES, complemented by XPS analysis. This research is part of the pre-print publication named "Autonomous millimeter scale high throughput battery research system", showcasing Cathode Electrolyte Interphase (CEI) investigation. The electrolyte used for this experiment is 1M of LiPF6 solution in an Ethylene Carbonate (EC): Ethyl Methyl Carbonate (EMC) mixture with a 3:7 weight ratio, along with LFP as our electrode material. The CV tests were conducted through a high-throughput sequential process for two cycles, each with varying stop potentials. After the experimentation phase, XPS analysis was applied to characterize the synthesized CEI.</p>
Matrices for a thermal model of a battery pack
<p>This dataset contains matrices for a numerical thermal model of a battery pack.</p> <p>For more information see the description in the <a href="https://morwiki.mpi-magdeburg.mpg.de/morwiki/index.php/Battery_pack">MOR Wiki</a>.</p>
The Global and National Energy Systems Techno-Economic (GNESTE) Database: Economic and performance data for battery storage in current and future electricity systems
<p><span><span>Here, we </span><span>present a</span><span> database </span><span>which collates </span><span>historical, </span><span>current</span><span>,</span><span> and future </span><span>cost and performance</span><span> data</span> <span>and </span><span>assumption</span><span>s</span> <span>for </span></span><span><span>battery energy storag</span><span>e </span><span>systems</span></span><span> <span>from</span><span> the open literature. </span></span><span><span>Battery energy storage is the fastest growing form of power system </span><span>flexibility, and</span><span> will be critical to integrating large shares of variable renewable energy.</span></span><span> <span>The data are </span><span>global in scope but with </span><span>regional and national</span> <span>specificity</span><span>, </span><span>cover</span><span>s</span><span> the years 2015 t</span><span>hrough </span><span>to 2050, </span><span>and </span><span>span</span> </span><span><span>671</span></span><span><span> datapoints from </span></span><span><span>18</span></span><span><span> sources</span><span>.</span> </span></p> <p><span><span>The database </span><span>enables modellers to select and justify</span> <span>model input data and </span><span>provides </span><span>a </span><span>benchmark for comparing assumptions and projections to </span><span>other source</span><span>s</span><span> across the </span><span>literature</span> <span>to </span><span>validate</span><span> model inputs and outputs</span><span>.</span> <span>It is designed to be easily updated with </span><span>new sources of</span><span> data, ensuring its utility</span><span>, comprehensiveness,</span><span> and broad applicability over time.</span></span><span> </span>Technoeconomic data on utility-scale batteries was collected from websites, reports, academic articles and databases of national and international organisations.</p>
Data on Companies of the Hungarian Battery Value Chain
<p>This dataset compiles data on companies of the Hungarian electric vehicle battery value chain. The data is accurate as of November 2024. </p> <p>The following data is presented:</p> <ul> <li>Position in the value chain;</li> <li>Company name;</li> <li>Data on the investment and investment subsidies provided by the Hungarian Government;</li> <li>Company financials (2023),</li> <li>Employee numbers, information on agency workers, average wages.</li> </ul>
Overcoming the Probing-Depth Dilemma in Spectroscopic Analyses of Batteries with Muon-Induced X-ray Emission (MIXE)
<p>Datasets used in the publication "Overcoming the Probing-Depth Dilemma in Spectroscopic Analyses of Batteries with Muon-Induced X-ray Emission (MIXE)".</p> <p>fig_2: MIXE spectra of (a) an empty laminated Al pouch, (b) a Li metal foil in a laminated Al pouch, (c) a NMC622 electrode in a laminated Al pouch</p> <p>fig_3: MIXE spectrum of a NMC811 electrode in a laminated Al pouch, measured at 23.8 MeV/c</p> <p>fig_4b: Muon stopping profile simulated using PHITS for the cell geometry depicted in Figure 4a of the main manuscript</p> <p>fig_4c: Depth-resolved MIXE spectra of a NMC811||graphite Li-ion battery. Raw data at the 11 momenta measured, and table with the integrated peak areas for selected (K-L) lines.</p> <p><strong><em>Update in version 2: raw datasets now have one energy column for each momentum. The datasets are of different lengths for each momentum and there was and error in copying the data in version 1. </em></strong></p> <p> </p> <p>fig_4c: Table with calculated elemental ratios of the different transition metals (Ni, Mn and Co), at the momenta corresponding to implantation in the NMC811 electrode</p> <p>fig_s2: MIXE spectrum of a NMC622 electrode in a laminated Al pouch, measured at 23.0 MeV/c</p> <p>fig_s3: MIXE spectrum of a NMC111 electrode in a laminated Al pouch, measured at 22.8 MeV/c</p> <p>fig_s4_s5_simulations: Raw data of the muon implantation simulations for the NMC811/graphite cell </p> <p><strong><em>Update in version 2: added fig_s4_s5_simulations file</em></strong></p> <p> </p> <p>fig_s6: Labelled MIXE spectra (all peaks identified) of a NMC811 electrode in a laminated Al pouch, measured at 24.0, 26.0 and 28.0 MeV/c</p>
Dataset for the publication entitled: "Assessment of lithium ion battery ageing by combined impedance spectroscopy, functional microscopy and finite element modelling""
<p>Related to the publication: <a href="https://doi.org/10.1016/j.jpowsour.2021.230459">https://doi.org/10.1016/j.jpowsour.2021.230459</a></p> <p>Datasets for the following Figures:</p> <p>Figure 2.</p> <p>Figure 3.</p> <p>Figure 5.</p> <p>Figure 7.</p>
Used portable batteries with bounding boxes
<p>This dataset contains images and labels of used portable batteries. Battery types are:</p> <ol> <li>Lithium-ion (LIION, class 0) </li> <li>Lithium polymer (LIPO, class 1) </li> <li>Lead-acid (PB, class 2)</li> <li>Nickel-cadmium (NICD, class 3)</li> <li>Nickel-metal hydride (NIMH, class 4)</li> </ol> <p>Each image contains multiple batteries of the same type. The file name defines the type (e.g. LIPO_IMG_4920.JPG is an image with multiple lithium polymer batteries). Each image file is accompanied by a label file (*.txt) with identical name except the file name extension. Each row in the label file contains a class label (0 to 4) followed by bounding box coordinates in YOLO format.</p> <p>This dataset was produced in Horizon 2020 funded project <a href="https://trinityrobotics.eu">TRINITY</a>.</p>
Datasets to Poly(ethylene oxide)-based Electrolytes for Solid-State Potassium Metal Batteries with Prussian Blue Positive Electrode
<p>This dataset provides the raw data to the manuscript</p> <p>"<strong>Poly(ethylene oxide)-based Electrolytes for Solid-State Potassium Metal Batteries with Prussian Blue Positive Electrode"</strong></p> <p>published in ACS Appl. Polym. Mater. (DOI: <a href="https://doi.org/10.1021/acsapm.2c00014">10.1021/acsapm.2c00014</a> ) / <a href="https://doi.org/10.1021/acsapm.2c00014">https://doi.org/10.1021/acsapm.2c00014</a></p> <p>Specifically, the following measurements are provided:</p> <p>Electrochemical cell tests of liquid and solid electrolytes ("CYCLING_" & Ratecapability test)</p> <p>Solid electrolyte characterization:</p> <p>Differential Scanning Calorimetry ("DSC_")</p> <p>Electrochemical Impedance Spectroscopy ("EIS_")</p> <p>Rheological measurements ("RHEO_")</p> <p>X-ray diffraction data ("XRD_")</p>
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Allen Brain Atlas
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International Brain Laboratory public data
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OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.