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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Projections of Hourly Meteorology by County Based on the IM3/HyperFACETS Thermodynamic Global Warming (TGW) Simulations

This dataset contains 40 years (1980-2019) of historical hourly meteorology and 80 years (2020-2099) of projected hourly meteorology for each county in the conterminous United States. Details about the scenarios and variables included in this dataset are in the readme.pdf file. This dataset is derived from the IM3/HyperFACETS Thermodynamic Global Warming (TGW) simulations (https://doi.org/10.57931/1885756). More details on the TGW approach can be found at: https://tgw-data.msdlive.org/. If you use this dataset please also cite the raw TGW dataset (Jones, A. D., Rastogi, D., Vahmani, P., Stansfield, A., Reed, K., Thurber, T., Ullrich, P., & Rice, J. S. (2022). IM3/HyperFACETS Thermodynamic Global Warming (TGW) Simulation Datasets (v1.0.0) [Data set]. MSD-LIVE Data Repository. https://doi.org/10.57931/1885756). The four future climate scenarios in the TGW data are: rcp45cooler, rcp45hotter, rcp85cooler, and rcp85hotter. For the historical period and each of the four future scenarios the dataset has hourly estimates of the spatial-average of six meteorological variables for each county: Temperature, specific humidity, shortwave radiation, longwave radiation, and the U (east-west) and V (north-south) components of the wind speed. Times for each file are in the filename and all times are in Coordinated Universal Time (UTC). Counties are identified by their Federal Information Processing Standard (FIPS) code. The mapping between counties and FIPS codes is provided in the state_and_county_fips_codes.csv file. The code to go from the raw TGW data to county-level projections is available at: https://github.com/IMMM-SFA/im3components/tree/main/im3components/wrf_to_tell.

County↗
DOE OSTI2024

A Dataset of CFD Simulated Industrial Furnace Images for Conditional Automatic Generation with GANs

The steel industry is constantly looking for ways to automate processes and improve efficiency. A standard practice in industry is to simulate how complex systems will operate before they are actually used. Some complex systems, including steel industry processes such as blast furnaces, require complex physics-based simulations utilizing computational fluid dynamics (CFD). These CFD physics-based simulations are very accurate but can take significant time and computational resources to process, resulting in challenges for the implementation of the models in real-world operational environments. In recent years, deep learning (DL) has been considered as a substitute for these CFD models. DL models can be trained on validated CFD simulation data and then used for industrial process inference. Previous DL-based solutions have made great contributions for industrial automation but are currently missing the additional visualization component that CFD simulations also provide. In this paper, we propose a dataset for simple DL generative approaches that can help to address this issue. The dataset and methodology under development to approach this prediction are discussed in this work.

Calix, Ricardo↗
DOE OSTI2020

Developing a simulator-based satellite dataset for using machine learning techniques to derive aerosol-cloud-precipitation interactions in models and observations in a consistent framework

Aerosol-cloud-precipitation interactions (ACPI) remain a major uncertainty in understanding the Earth’s radiation budget and water cycle (including extremes). After decades of active research, various observationally based metrics have been developed to constrain ACPI in Earth System Models (ESMs), but direct comparison of model and data estimates can confound scientific understanding because limitations and uncertainties in sampling and retrieval procedures may combine with model deficiencies in process representations of ACPI to obstruct understanding. Furthermore, conventional ACPI metrics often vary from one regime to another, and the ACPI process representation in ESMs is also typically derived based on only a limited area/regime (even though the parameterization applies globally). To bridge the gap between models and data and to correctly describe ACPI in all regimes, we propose to construct a new CALIPSO-CloudSat merged dataset that is produced by the same algorithms used in satellite simulators in ESMs, and to use machine learning techniques to derive new ACPI metrics that can be accurately estimated by satellites and can provide meaningful constraints on cloud microphysical process representations in ESMs. The dataset will include measured and retrieved variables for aerosol, cloud, and precipitation from CALIPSO and CloudSat, and environmental variables from meteorological reanalysis. The data will be used to train a neural network to construct the ACPI metrics as a function of environmental conditions. The new ACPI formula will be used to constrain the ACPI in the Energy Exascale Earth System Model (E3SM), and to augment/reformulate the ACPI process representation in the E3SM to improve the simulation of the evolution of the atmosphere under different environmental conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Advanced Terrestrial Simulator (ATS) evaluation dataset at 7 catchments across the continental United States

This dataset comprises of the input files and other files required for Advanced Terrestrial Simulator (ATS) simulations at 7 catchments across the continental United States. ATS is an integrated surface-subsurface hydrology model. We include Jupyter notebooks (within scripts folder) for individual catchments showing information (including data sources, river network, soil, geology, landuse types etc.) on preparing the machine readable input files. ATS observation output files are provided in the output folder. Figures and analyses (.xlsx sheets) are also provided. The catchments include, Taylor River Upstream (Colorado); (b) Cossatot River (Arkansas); (c) Panther Creek (Alabama); (d) Little Tennessee River (North Carolina and Georgia); (e) Mayo River (Virginia); (f) Flat Brook (New Jersey); (g) Neversink River headwaters (New York). Readme files are provided inside the directories providing more details. Files types include: .xml, .h5, .xlsx, .png, .ipynb, .py, .nc, .txt. All of the files types can be accessed by open source software, details on software requirements are following: .xml (any text editors including notepad and textedit), .h5 (in python using hdf libraries), .xlsx (WPS Office Spreadsheets, OpenOffice Calc, LibreOffice Calc, Microsoft Office etc.), .png (any image viewer), .ipynb (Jupyter notebook), .py (any text editors including notepad and textedit), .nc (using python or other open source software).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

GE Renewable Energy: Perdigao wind dataset from Large Eddy Simulation and ERA5

Perdigao wind research dataset including ERA5 data, high resolution and low resolution Large Eddy Simulations for the year 2020 at 1 hour frequency. Generated using Copernicus Climate Change Service information 2022[1] [1] Hersbach, H., Bell, B., Berrisford, P., Biavati, G., Horányi, A., Muñoz Sabater, J., Nicolas, J., Peubey, C., Radu, R., Rozum, I., Schepers, D., Simmons, A., Soci, C., Dee, D., Thépaut, J-N. (2018): ERA5 hourly data on single levels from 1979 to present. Copernicus Climate Change Service (C3S) Climate Data Store (CDS). (Accessed on 05-04-2022), 10.24381/cds.adbb2d47

17 WIND ENERGY↗
DOE OSTI2020

Simultaneous cross-evaluation of heterogeneous E. coli datasets via mechanistic simulation

The extensive heterogeneity of biological data poses challenges to analysis and interpretation. Construction of a large-scale mechanistic model of Escherichia coli enabled us to integrate and cross-evaluate a massive, heterogeneous dataset based on measurements reported by various groups over decades. We identified inconsistencies with functional consequences across the data, including that the total output of the ribosomes and RNA polymerases described by data are not sufficient for a cell to reproduce measured doubling times, that measured metabolic parameters are neither fully compatible with each other nor with overall growth, and that essential proteins are absent during the cell cycle—and the cell is robust to this absence. Finally, considering these data as a whole leads to successful predictions of new experimental outcomes, in this case protein half-lives.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Sensitivity of the interannual variability of mineral aerosol simulations to meteorological forcing dataset

Abstract. Interannual variability in desert dust is widely observed and simulated, yet the sensitivity of these desert dust simulations to a particular meteorological dataset, as well as a particular model construction, is not well known. Here we use version 4 of the Community Atmospheric Model (CAM4) with the Community Earth System Model (CESM) to simulate dust forced by three different reanalysis meteorological datasets for the period 1990–2005. We then contrast the results of these simulations with dust simulated using online winds dynamically generated from sea surface temperatures, as well as with simulations conducted using other modeling frameworks but the same meteorological forcings, in order to determine the sensitivity of climate model output to the specific reanalysis dataset used. For the seven cases considered in our study, the different model configurations are able to simulate the annual mean of the global dust cycle, seasonality and interannual variability approximately equally well (or poorly) at the limited observational sites available. Overall, aerosol dust-source strength has remained fairly constant during the time period from 1990 to 2005, although there is strong seasonal and some interannual variability simulated in the models and seen in the observations over this time period. Model interannual variability comparisons to observations, as well as comparisons between models, suggest that interannual variability in dust is still difficult to simulate accurately, with averaged correlation coefficients of 0.1 to 0.6. Because of the large variability, at least 1 year of observations at most sites are needed to correctly observe the mean, but in some regions, particularly the remote oceans of the Southern Hemisphere, where interannual variability may be larger than in the Northern Hemisphere, 2–3 years of data are likely to be needed.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Generating multi-scale Li-ion battery cathode particles with radial grain architectures using stereological generative adversarial networks

Abstract Understanding structure-property relationships of Li-ion battery cathodes is crucial for optimizing rate-performance and cycle-life resilience. However, correlating the morphology of cathode particles, such as in LiNi0.8Mn0.1Co0.1O2 (NMC811), and their inner grain architecture with electrode performance is challenging, particularly, due to the significant length-scale difference between grain and particle sizes. Experimentally, it is not feasible to image such a high number of particles with full granular detail. A second challenge is that sufficiently high-resolution 3D imaging techniques remain expensive and are sparsely available at research institutions. Here, we present a stereological generative adversarial network-based model fitting approach to tackle this, that generates representative 3D information from 2D data, enabling characterization of materials in 3D using cost-effective 2D data. Once calibrated, this multi-scale model can rapidly generate virtual cathode particles that are statistically similar to experimental data, and thus is suitable for virtual characterization and materials testing through numerical simulations. A large dataset of simulated particles with inner grain architecture has been made publicly available.

25 ENERGY STORAGE↗
DOE OSTI2024

Constraining Cosmology with Simulation-based inference and Optical Galaxy Cluster Abundance

We test the robustness of simulation-based inference (SBI) in the context of cosmological parameter estimation from galaxy cluster counts and masses in simulated optical datasets. We construct ``simulations'' using analytical models for the galaxy cluster halo mass function (HMF) and for the observed richness (number of observed member galaxies) to train and test the SBI method. We compare the SBI parameter posterior samples to those from an MCMC analysis that uses the same analytical models to construct predictions of the observed data vector. The two methods exhibit comparable performance, with reliable constraints derived for the primary cosmological parameters, ($\Omega_m$ and $\sigma_8$), and richness-mass relation parameters. We also perform out-of-domain tests with observables constructed from galaxy cluster-sized halos in the Quijote simulations. Again, the SBI and MCMC results have comparable posteriors, with similar uncertainties and biases. Unsurprisingly, upon evaluating the SBI method on thousands of simulated data vectors that span the parameter space, SBI exhibits worsened posterior calibration metrics in the out-of-domain application. We note that such calibration tests with MCMC is less computationally feasible and highlight the potential use of SBI to stress-test limitations of analytical models, such as in the use for constructing models for inference with MCMC.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

A comparison between general circulation model simulations using two sea surface temperature datasets for January 1979

Simulations with the UCLA atmospheric general circulation model (AGCM) using two different global sea surface temperature (SST) datasets for January 1979 are compared. One of these datasets is based on Comprehensive Ocean-Atmosphere Data Set (COADS) (SSTs) at locations where there are ship reports, and climatology elsewhere; the other is derived from measurements by instruments onboard NOAA satellites. In the former dataset (COADS SST), data are concentrated along shipping routes in the Northern Hemisphere; in the latter dataset High Resolution Infrared Sounder (HIRS SST), data cover the global domain. Ensembles of five 30-day mean fields are obtained from integrations performed in the perpetual-January mode. The results are presented as anomalies, that is, departures of each ensemble mean from that produced in a control simulation with climatological SSTs. Large differences are found between the anomalies obtained using COADS and HIRS SSTs, even in the Northern Hemisphere where the datasets are most similar to each other. The internal variability of the circulation in the control simulation and the simulated atmospheric response to anomalous forcings appear to be linked in that the pattern of geopotential height anomalies obtained using COADS SSTs resembles the first empirical orthogonal function (EOF 1) in the control simulation. The corresponding pattern obtained using HIRS SSTs is substantially different and somewhat resembles EOF 2 in the sector from central North America to central Asia. To gain insight into the reasons for these results, three additional simulations are carried out with SST anomalies confined to regions where COADS SSTs are substantially warmer than HIRS SSTs. The regions correspond to warm pools in the northwest and northeast Pacific, and the northwest Atlantic. These warm pools tend to produce positive geopotential height anomalies in the northeastern part of the corresponding oceans. Both warm pools in the Pacific produce large-scale circulation anomalies with a pattern that resembles that obtained using COADS SSTs as well as EOF 1 of the control simulation; the warm pool in the Atlantic does not. These results suggest that the differences obtained with COADS SSTs and HIRS SSTs are mostly due to the differences in the datasets over the northern Pacific. There was a blocking episode near Greenland in late January 1979. Both simulations with warm SST anomalies over the northwest and northeast Pacific show a tendency toward increased incidence of North Atlantic blocking; the simulation with warm SST anomalies over the northwest Atlantic shows a tendency toward decreased incidence. These results suggest that features in both SST datasets that do not have a counterpart in the other dataset contribute signficantly to the differences between the simulated and observed fields. The results of this study imply that uncertainties in current SST distributions for the world oceans can be as important as the SST anomalies themselves in terms of their impact on the atmospheric circulation. Caution should be exercised, therefore, when linking anomalous circulation and SST patterns, especially in long-range prediction.

Ose, Tomoaki↗
DOE OSTI2026

Simulation Inputs for the METS-R Simulator

This dataset served as the input for the METS-R simulator. Data include the historical and predicted demand, cache of transit scheduling results, cache of candidate paths for routing, and link-level average speed and corresponding standard deviations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Data for The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations

This dataset contains the values directly shown in the figures of the article "The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations". This article is in preparation for submission to the journal Atmospheric Chemistry and Physics. The dataset consists of 12 NetCDF files processed from the raw output of the PartMC model. It does not include the theoretical values of frozen fraction, which can be computed using the equations provided in the paper. *New in V2: adding data for a newly included figure (INP_spectrum.nc), removing files that are no longer used in the revised manuscript figures (e.g., UNC_A_ratio=0.9_Dp=0.1.nc, UNC_A_ratio=0.9_Dp=10.0.nc, UNC_A_ratio=0.1_Dp=0.1.nc, and UNC_A_ratio=0.1_Dp=10.0.nc), and updating README.pdf accordingly.

Aerosol mixing state↗
DOE OSTI2025

ILAMBv2.7 benchmarking results comparing E3SMv2.1 land-atmosphere coupled (BGCv2LNDATM) and stand alone land (ELM) simulations with CMIP6 emission driven historical simulations

This dataset contains land model benchmarking results for the Energy Exascale Earth System Model version 2.1 (E3SMv2.1), including outputs from both coupled biogeochemistry simulations and stand-alone land model simulations. These results are compared against several emission-driven historical simulations from the Coupled Model Intercomparison Project Phase 6 (CMIP6). Benchmarking was conducted using the International Land Model Benchmarking (ILAMB) package, version 2.7 (ILAMBv2.7). CMIP6 model outputs were sourced from the Earth System Grid Federation (ESGF), while the E3SMv2.1 results were derived from raw model outputs. These outputs underwent processing steps such as time serialization, conservative regridding, and data standardization to ensure comparability. For spatial interpolation, the Earth System Modeling Framework (ESMF) tool, ESMF_RegridWeightGen, was employed to generate regridding weights, enabling the transformation of E3SM’s native cubed-sphere grid to a regular latitude-longitude grid.

Feng, Sha [PNNL]↗
DOE OSTI2022

Machine learning prediction of the mechanical properties of refractory multicomponent alloys based on a dataset of phase and first principles simulation

In this work, a dataset including structural and mechanical properties of refractory multicomponent alloys was developed by fusing computations of phase diagram (CALPHAD) and density functional theory (DFT). The refractory multicomponent alloys, also named refractory complex concentrated alloys (CCAs) which contain 2–5 types of refractory elements were constructed based on Special Quasi-random Structure (SQS). The phase of alloys was predicted using CALPHAD and the mechanical property of alloys with stable and single body-centered cubic (BCC) at high temperature (over 1,500°C) was investigated using DFT-based simulation. As a result, a dataset with 393 refractory alloys and 12 features, including volume, melting temperature, density, energy, elastic constants, mechanical moduli, and hardness, were produced. To test the capability of the dataset on supporting machine learning (ML) study to investigate the property of CCAs, CALPHAD, and DFT calculations were compared with principal components analysis (PCA) technique and rule of mixture (ROM), respectively. It is demonstrated that the CALPHAD and DFT results are more in line with experimental observations for the alloy phase, structural and mechanical properties. Furthermore, the data were utilized to train a verity of ML models to predict the performance of certain CCAs with advanced mechanical properties, highlighting the usefulness of the dataset for ML technique on CCA property prediction.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Evaluation of Global Observations-Based Evapotranspiration Datasets and IPCC AR4 Simulations

Quantification of global land evapotranspiration (ET) has long been associated with large uncertainties due to the lack of reference observations. Several recently developed products now provide the capacity to estimate ET at global scales. These products, partly based on observational data, include satellite ]based products, land surface model (LSM) simulations, atmospheric reanalysis output, estimates based on empirical upscaling of eddycovariance flux measurements, and atmospheric water balance datasets. The LandFlux-EVAL project aims to evaluate and compare these newly developed datasets. Additionally, an evaluation of IPCC AR4 global climate model (GCM) simulations is presented, providing an assessment of their capacity to reproduce flux behavior relative to the observations ]based products. Though differently constrained with observations, the analyzed reference datasets display similar large-scale ET patterns. ET from the IPCC AR4 simulations was significantly smaller than that from the other products for India (up to 1 mm/d) and parts of eastern South America, and larger in the western USA, Australia and China. The inter-product variance is lower across the IPCC AR4 simulations than across the reference datasets in several regions, which indicates that uncertainties may be underestimated in the IPCC AR4 models due to shared biases of these simulations.

Mueller, B.↗
DOE OSTI2025

Hourly gap-filled meteorological data from PIE LTER measurements (2004-2023) used as drivers to run ELM PFLOTRAN simulations

This dataset contains continuous gap-filled precipitation, solar radiation, photosynthetically active radiation (PAR), air temperature, relative humidity, wind speed, and barometric pressure data recorded primarily at the Marshview Farm weather station within the Plum Island Long Term Ecosystems Research (PIE LTER) in Newbury Massachusetts (MA) from 2004 to 2023. We compiled the data set from published annual data packages in 15min resolution available on DataOne. Gaps were filled using different statistical techniques or available observations from the vicinity, e.g. the US-PLo and the US-PHM Ameriflux sites, also located within the PIE LTER. Flags are included in this dataset to indicate the origin of each data point. Metadata files ELMPFLOTRAN_met_dd.csv and ELMPFLOTRAN_met_flmd.csv contain more information on site locations, gap filling protocols, data variables, flags, and QA/QC methods. The data set was used in the spin up and simulations of a land surface model coupled to a biogeochemical reaction network (ELM PFLOTRAN) assessing impacts of hydrology and salinity input on methane fluxes in 2022 and 2023 (Sulman et al., 2024).

54 ENVIRONMENTAL SCIENCES↗