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DOE OSTI2024

Designing Ti-6Al-4V microstructure for strain delocalization using neural networks

Abstract The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form at strains well below the macroscopic yield strain and may serially propagate across grain boundaries, resulting in long-range localization that percolates through the microstructure. These connected, localized slip bands serve as potential sites for crack initiation. Although slip localization in Ti-6Al-4V is known to be influenced by various factors, an investigation of optimal microstructures that limit localization remains lacking. In this work, we develop a novel strategy that integrates an explicit slip band crystal plasticity technique, graph networks, and neural network models to identify Ti-6Al-4V microstructures that reduce the propensity for strain localization. Simulations are conducted on a dataset of 3D polycrystals, each represented as a graph to account for grain neighborhood and connectivity. The results are then used to train neural network surrogate models that accurately predict localization-based properties of a polycrystal, given its microstructure. These properties include the ratio of slip accumulated in the band to that in the matrix, fraction of total applied strain accommodated by slip bands, and spatial connectivity of slip bands throughout the microstructure. The initial dataset is enriched by synthetic data generated by the surrogate models, and a grid search optimization is subsequently performed to find optimal microstructures. Describing a 3D polycrystal with only a few features and a combination of graph and neural network models offer robustness compared to the alternative approaches without compromising accuracy. We show that while each material property is optimized through a unique microstructure solution, elongated grain shape emerges as a recurring feature among all optimal microstructures. This finding suggests that designing microstructures with elongated grains could potentially mitigate strain localization without compromising strength.

Ahmadikia, Behnam↗
DOE OSTI2023

Carbon Organisms Rhizosphere and Protection in Soil Environment model script and input data for soil moisture-respiration responses in tropical forests

Objectives: Climatic drying is predicted for many tropical forests, yet models remain poorly parameterized for tropical forests, hampering predictions of forest-climate feedbacks. We applied an integrated model–experiment approach, parameterizing an ecosystem model Carbon Organisms Rhizosphere and Protection in the Soil Environment (CORPSE) with tropical forest observational data, and comparing model predictions with a field drying manipulation. We hypothesized that drying would suppress soil CO2 fluxes (i.e., respiration) in already-drier tropical forests, but increases CO2 fluxes in wetter tropical forests by alleviating anaerobiosis. We measured soil CO2 fluxes, soil moisture, soil temperature, and forest floor biomass during wet-dry cycles (2015 – 2022) in four Panamanian forests that vary in rainfall and soil fertility. We used the field data to parameterize and run tests in the model.Results: Measured CO2 fluxes declined in the dry season and peaked in the early wet season ahead of peak soil moisture, resulting in a lower soil moisture optimum for respiration than previously modeled. We used this data to parameterize the model, which then predicted increased soil CO2 fluxes in wetter and fertile forests with drying, and decreased fluxes in drier, infertile forests. In contrast to model predictions, a chronic throughfall exclusion experiment in the forests initially suppressed soil CO2 fluxes across forests, with sustained suppression after four years in the wettest forest only (-28 ± 4% during the dry season), but elevated soil CO2 fluxes in a fertile forest after four years (+75 ± 28% during the late wet season), as predicted by the model. The unexpected negative drying effect in the wettest, most infertile forest could have resulted from reduced vertical flushing of nutrients into soils. Including hydro-nutrient interactions in ecosystem models could improve predictions of tropical forest-climate feedbacks (results presented in Cusack et al. 2023). Datasets included: Code files:CORPSE_array.py: Defines the equations of the CORPSE modelCORPSE_solvers: Functions for running the CORPSE model using either iterative or ordinary differential equation (ODE) solversrun_Panama_sims.py: Read in datasets and run the model simulations for this studyInput data:PanamaGradientEcosystemChem_BT_CPools_20152016CO2_DC_20190615.xlsx: Plot characteristics used in running model simulationsLiCor compiled surface flux only to 2020_03 DC_20200825.xlsx: Surface gas exchange fluxes used in model-data comparisonsPARCHED litterfall data for Ben Sulman LD 20200902.xlsx: Litterfall data used to drive model simulationsInitialization data:state_500y_20190823.csv: Initial state of model pools based on previous spinup runsOutput data:Outputs/prev_moisture_response.csv: Simulations of multiple sites using original model moisture response function.Outputs/updated_moisture_response.csv: Simulations of multiple sites using updated model moisture response function.Outputs/dry15_prev_moisture_response.csv: Simulations with soil moisture reduced by 15%, using original moisture response function.Outputs/dry15_updated_moisture_response.csv: Simulations with soil moisture reduced by 15%, using updated moisture response function.Outputs/dry30_prev_moisture_response.csv: Simulations with soil moisture reduced by 30%, using original moisture response function.Outputs/dry30_updated_moisture_response.csv: Simulations with soil moisture reduced by 30%, using updated moisture response function.Outputs/latestart_prev_moisture_response.csv: Simulations with extended dry season, using original moisture response function.Outputs/latestart_updated_moisture_response.csv: Simulations with extended dry season, using updated moisture response function.Outputs/[site name]_oneyear.csv: One-year simulation for each site in expanded site list using original moisture response function.Outputs/[site name]_oneyear_dried.csv: One-year simulation for each site in expanded site list using original moisture response function, with soil moisture reduced by 25%.Outputs/[site name]_oneyear_updated_moisture_response.csv: One-year simulation for each site in expanded site list using updated moisture response function.Outputs/[site name]_oneyear_updated_moisture_response_dried.csv: One-year simulation for each site in expanded site list using updated moisture response function, with soil moisture reduced by 25%.Field plot location data:There is also a .kml file that includes coordinates for all 32 plots included in the study of four forests (n = 4 throughfall reduction and n = 4 control plots per site).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

NRAP-Open-IAM: Generic Aquifer Component Development and Testing

The Generic Aquifer Model calculates the concentrations of dissolved salt and dissolved CO 2 surrounding a leaking legacy well. The Generic Aquifer model can also estimate the size of an “impact plume” where concentration changes exceed user-specified thresholds. The model is a component of NRAP-Open-IAM, an open-source Integrated Assessment Model (IAM) developed by the National Risk Assessment Partnership (NRAP) to perform risk assessment for geologic CO 2 storage. The input parameters were selected to cover a wide range of groundwater aquifers and leakage rates. The generic aquifer model was developed using a generative adversarial deep learning network, trained using a large synthetic dataset of STOMP multiphase flow simulations. The deep learning model predictions of dissolved salt and dissolved CO 2 in the aquifer compare well to the original STOMP simulation results. The extent of aquifer impacted by leaking CO 2 or brine is calculated using a user-defined mass fraction threshold. The aquifer impact volumes calculated based on STOMP simulation results compare well to those calculated based on the deep learning model. In a provided python script, gridded observation results from the generic aquifer component of NRAP-Open-IAM are converted to HDF5 format files for monitoring design with the DREAM code.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Gulf of Mexico Turbulence Intensity Model Data

The dataset is a subset of simulations carried out for the Gulf of Mexico region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the Shell Exploration and Production Corporation's Tension Leg Platforms Ursa and Mars are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing. Simulations are performed from January through June in 2020 and output every 10 minutes, which permits comparison with corresponding lidar observations.

17 WIND ENERGY↗
DOE OSTI2024

Gulf of Mexico Turbulence Intensity Model Data

The dataset is a subset of simulations carried out for the Gulf of Mexico region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the Shell Exploration and Production Corporation's Tension Leg Platforms Ursa and Mars are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from the NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing. Simulations are performed from January through June in 2020 and output every 10 minutes, which permits comparison with corresponding lidar observations.

17 WIND ENERGY↗
DOE OSTI2024

Mid-Atlantic Turbulence Intensity Model Data

The dataset is a subset of simulations carried out for the mid-Atlantic region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the Air-Sea Interaction Tower (ASIT) of Woods Hole Oceanographic Institution’s Martha's Vineyard Coastal Observatory are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing. Simulations are performed from February through June in 2020 and output every 10 minutes, which permits comparison with corresponding lidar observations.

17 WIND ENERGY↗
DOE OSTI2024

Northern Pacific Turbulence Intensity Model Data

The dataset is a subset of simulations carried out for the northern Pacific region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the lidar buoys deployed off the coast of California (Humbolt and Morro Bay) are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing. Simulations are performed from November to December in 2020 and May through June in 2021. Model outputs every 10 minutes, permitting comparison with corresponding lidar observations.

17 WIND ENERGY↗
DOE OSTI2025

Editorial: Visualizing offline and live data with AI (VOLDA) workshop first edition Princeton 11-13th June 2024

The first edition of the Visualizing Offline and Live Data with AI’ (VOLDA) Workshop took place at the Princeton University Campus, Mader Hall from 11 to 13 June 2024. This annual workshop held for the first time aims at bringing together the fusion community to discuss the challenges brought by Artificial Intelligence (AI) and visualizing large datasets in fusion experiment and simulation.

artificial intelligence↗
DOE OSTI2022

A Framework to Analyze the Requirements of a Multiport Megawatt-Level Charging Station for Heavy-Duty Electric Vehicles

Widespread adoption of heavy-duty (HD) electric vehicles (EVs) will soon necessitate the use of megawatt (MW)-scale charging stations to charge high-capacity HD EV battery packs. Such a station design needs to anticipate possible station traffic, average and peak power demand, and charging/wait time targets to improve throughput and maximize revenue-generating operations. High-power direct current charging is an attractive candidate for MW-scale charging stations at the time of this study, but there are no precedents for such a station design for HD vehicles. We present a modeling and data analysis framework to elucidate the dependencies of a MW-scale station operation on vehicle traffic data and station design parameters and how that impacts vehicle electrification. This framework integrates an agent-based charging station model with vehicle schedules obtained through real-world vehicle telemetry data analysis to explore the station design and operation space. A case study applies this framework to a Class 8 vehicle telemetry dataset and uses Monte Carlo simulations to explore various design considerations for MW-scale charging stations and EV battery technologies. The results show a direct correlation between optimal charging station placement and major traffic corridors such as cities with ports, e.g., Los Angeles and Oakland. Corresponding parametric sweeps reveal that while good quality of service can be achieved with a mix of 1.2-megawatt and 100-kilowatt chargers, the resultant fast charging time of 35–40 min will need higher charging power to reach parity with refueling times.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

Fast domain-aware neural network emulation of a planetary boundary layer parameterization in a numerical weather forecast model

Abstract. Parameterizations for physical processes in weather and climate models are computationally expensive. We use model output from the Weather Research Forecast (WRF) climate model to train deep neural networks (DNNs) and evaluate whether trained DNNs can provide an accurate alternative to the physics-based parameterizations. Specifically, we develop an emulator using DNNs for a planetary boundary layer (PBL) parameterization in the WRF model. PBL parameterizations are used in atmospheric models to represent the diurnal variation in the formation and collapse of the atmospheric boundary layer – the lowest part of the atmosphere. The dynamics and turbulence, as well as velocity, temperature, and humidity profiles within the boundary layer are all critical for determining many of the physical processes in the atmosphere. PBL parameterizations are used to represent these processes that are usually unresolved in a typical climate model that operates at horizontal spatial scales in the tens of kilometers. We demonstrate that a domain-aware DNN, which takes account of underlying domain structure (e.g., nonlocal mixing), can successfully simulate the vertical profiles within the boundary layer of velocities, temperature, and water vapor over the entire diurnal cycle. Results also show that a single trained DNN from one location can produce predictions of wind speed, temperature, and water vapor profiles over nearby locations with similar terrain conditions with correlations higher than 0.9 when compared with the WRF simulations used as the training dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Climate Model Output Rewriter

The Climate Model Output Rewriter (CMOR) software was first developed by LLNL’s PCMDI program in early 2000s and was formally released with v1.0 (July 2006), v2.0 (January 2011), and v3.1(June 2016). CMOR is used to produce Climate and Forecast Convention (http://cfconventions.org/) CF-compliant netCDF files, in the standard format required to satisfy the World Climate Research Program (WCRP) Coupled Model Intercomparison Project (CMIP). The software has been used across multiple phases of the Earth System Modeling (ESM) project CMIP (CMIP3, CMIP5, CMIP6, and planned use in CMIP7) along with numerous parallel projects focused on preparation observations for use in model evaluation (obs4MIPs) and forcing datasets (input4MIPs) to guide ESM simulations to meet strict experimental protocols. More information can be obtained from the CMOR website and code repositories: https://cmor.llnl.gov/; https://github.com/pcmdi/cmor; https://github.com/PCMDI/cmor3_documentation The ESM variable definitions used as input for CMOR can also be viewed in code repositories: https://github.com/PCMDI/cmip3-cmor-tables/; https://github.com/PCMDI/cmip5-cmor-tables/; https://github.com/PCMDI/cmip6-cmor-tables/

Mauzey, ChristopherF↗
DOE OSTI2026

Assessing Photovoltaic Capacity Factor Variability Using Long-Term Satellite Derived Solar Resource Data Under Brazilian Climate

Accurate estimation of photovoltaic (PV) energy yield and its variability is essential for reducing financial risk and supporting reliable system planning for rapidly expanding PV markets. In Brazil, high solar adoption and increasing levels of distributed energy resources are beginning to introduce operational challenges such as curtailment and evolving grid requirements. Understanding how natural variability in solar resource propagates into PV system performance is therefore increasingly important for both project design and grid integration. Modern PV yield assessments commonly rely on multi-year meteorological datasets and probabilistic exceedance metrics (e.g., P50/P90) to quantify energy yield uncertainty for project financing. However, the implications of long-term solar resource variability for PV system design choices and high-adoption grid conditions remain less well characterized for rapidly expanding markets such as Brazil. In particular, understanding how weather-driven variability propagates into PV production distributions and capacity factor expectations is important for evaluating curtailment exposure, deployment strategies, and storage requirements in regions experiencing rapid growth of distributed and utility-scale PV. Seasonal and interannual variability in atmospheric conditions can produce substantial fluctuations in monthly PV energy production, which propagate into uncertainty in annual energy yield and capacity factor expectations. Characterizing this variability using long-term meteorological datasets allows probabilistic estimation of PV system performance and provides improved insight into the range of expected PV energy outcomes. This study explores the use of long-term satellite-derived meteorological data from the National Solar Radiation Database (NSRDB) to evaluate the variability of photovoltaic system performance across multiple locations in Brazil. Using a 27-year dataset (1998-2024), PV system simulations are performed to characterize the distribution of annual and seasonal capacity factors and energy yield outcomes, while propagating key sources of meteorological variability and model uncertainty through the PV modeling chain. The analysis also investigates the sensitivity of PV performance outcomes to key system design assumptions within the PV modeling chain, including tracking configuration and system sizing parameters. The resulting probabilistic performance characterization provides insight into how weather-driven variability influences PV production expectations and capacity factor distributions. These results provide a foundation for evaluating how weather-driven variability interacts with high PV adoption and potential storage or curtailment mitigation strategies.

14 SOLAR ENERGY↗
DOE OSTI2019

Distributed Solar Technoeconomic Agent Characteristics dSTAC

These data files summarize key techno-economic metrics used in the NREL dGen model for modeling adoption of distributed solar by representative residential commercial and industrial entities for each county in the continental United States. As described further below many of the metrics are derived as summaries of outputs from dGen. Specifically each county and sector in these file are summarized as a single agent that is the weighted average of 10 statistically-representative agents weighed by the statistical frequency. The dGen simulation used to derive this dataset was conducted in 2018 using the NREL 2018 Standard Scenario Mid Case assumptions https//www.nrel.gov/docs/fy19osti/71913.pdf.

agent-based modeling↗
NASA NTRS2002

Simulation and Correction of Triana-Viewed Earth Radiation Budget with ERBE/ISCCP Data

This paper describes the simulation of the earth radiation budget (ERB) as viewed by Triana and the development of correction models for converting Trianaviewed radiances into a complete ERB. A full range of Triana views and global radiation fields are simulated using a combination of datasets from ERBE (Earth Radiation Budget Experiment) and ISCCP (International Satellite Cloud Climatology Project) and analyzed with a set of empirical correction factors specific to the Triana views. The results show that the accuracy of global correction factors to estimate ERB from Triana radiances is a function of the Triana position relative to the Lagrange-1 (L1) or the Sun location. Spectral analysis of the global correction factor indicates that both shortwave (SW; 0.2 - 5.0 microns) and longwave (LW; 5 -50 microns) parameters undergo seasonal and diurnal cycles that dominate the periodic fluctuations. The diurnal cycle, especially its amplitude, is also strongly dependent on the seasonal cycle. Based on these results, models are developed to correct the radiances for unviewed areas and anisotropic emission and reflection. A preliminary assessment indicates that these correction models can be applied to Triana radiances to produce the most accurate global ERB to date.

Huang, Jian-Ping↗
NASA NTRS2010

MJO Signals in Latent Heating: Results from TRMM Retrievals

The Madden-Julian Oscillation (MJO) is the dominant intraseasonal signal in the global tropical atmosphere. Almost all numerical climate models have difficulty to simulate realistic MJO. Four TRMM datasets of latent heating were diagnosed for signals in the MJO. In all four datasets, vertical structures of latent heating are dominated by two components, one deep with its peak above the melting level and one shallow with its peak below. Profiles of the two components are nearly ubiquitous in longitude, allowing a separation of the vertical and zonal/temporal variations when the latitudinal dependence is not considered. All four datasets exhibit robust MJO spectral signals in the deep component as eastward propagating spectral peaks centered at period of 50 days and zonal wavenumber 1, well distinguished from lower- and higher-frequency power and much stronger than the corresponding westward power. The shallow component shows similar but slightly less robust MJO spectral peaks. MJO signals were further extracted from a combination of band-pass (30 - 90 day) filtered deep and shallow components. Largest amplitudes of both deep and shallow components of the MJO are confined to the Indian and western Pacific Oceans. There is a local minimum in the deep components over the Maritime Continent. The shallow components of the MJO differ substantially among the four TRMM datasets in their detailed zonal distributions in the eastern hemisphere. In composites of the heating evolution through the life cycle of the MJO, the shallow components lead the deep ones in some datasets and at certain longitudes. In many respects, the four TRMM datasets agree well in their deep components, but not in their shallow components and the phase relations between the deep and shallow components. These results indicate that caution must be exercised in applications of these latent heating data.

Zhang, Chidong↗
NASA NTRS2011

Vertical Structures of Anvil Clouds of Tropical Mesoscale Convective Systems Observed by CloudSat

A global study of the vertical structures of the clouds of tropical mesoscale convective systems (MCSs) has been carried out with data from the CloudSat Cloud Profiling Radar. Tropical MCSs are found to be dominated by cloud-top heights greater than 10 km. Secondary cloud layers sometimes occur in MCSs, but outside their primary raining cores. The secondary layers have tops at 6 8 and 1 3 km. High-topped clouds extend outward from raining cores of MCSs to form anvil clouds. Closest to the raining cores, the anvils tend to have broader distributions of reflectivity at all levels, with the modal values at higher reflectivity in their lower levels. Portions of anvil clouds far away from the raining core are thin and have narrow frequency distributions of reflectivity at all levels with overall weaker values. This difference likely reflects ice particle fallout and therefore cloud age. Reflectivity histograms of MCS anvil clouds vary little across the tropics, except that (i) in continental MCS anvils, broader distributions of reflectivity occur at the uppermost levels in the portions closest to active raining areas; (ii) the frequency of occurrence of stronger reflectivity in the upper part of anvils decreases faster with increasing distance in continental MCSs; and (iii) narrower-peaked ridges are prominent in reflectivity histograms of thick anvil clouds close to the raining areas of connected MCSs (superclusters). These global results are consistent with observations at ground sites and aircraft data. They present a comprehensive test dataset for models aiming to simulate process-based upper-level cloud structure around the tropics.

Hence, Deanna A.↗
NASA NTRS2011

Vertical Structures of Anvil Clouds of Tropical Mesoscale Convective Systems Observed by CloudSat

A global study of the vertical structures of the clouds of tropical mesoscale convective systems (MCSs) has been carried out with data from the CloudSat Cloud Profiling Radar. Tropical MCSs are found to be dominated by cloud-top heights greater than 10 km. Secondary cloud layers sometimes occur in MCSs, but outside their primary raining cores. The secondary layers have tops at 6--8 and 1--3 km. High-topped clouds extend outward from raining cores of MCSs to form anvil clouds. Closest to the raining cores, the anvils tend to have broader distributions of reflectivity at all levels, with the modal values at higher reflectivity in their lower levels. Portions of anvil clouds far away from the raining core are thin and have narrow frequency distributions of reflectivity at all levels with overall weaker values. This difference likely reflects ice particle fallout and therefore cloud age. Reflectivity histograms of MCS anvil clouds vary little across the tropics, except that (i) in continental MCS anvils, broader distributions of reflectivity occur at the uppermost levels in the portions closest to active raining areas; (ii) the frequency of occurrence of stronger reflectivity in the upper part of anvils decreases faster with increasing distance in continental MCSs; and (iii) narrower-peaked ridges are prominent in reflectivity histograms of thick anvil clouds close to the raining areas of connected MCSs (superclusters). These global results are consistent with observations at ground sites and aircraft data. They present a comprehensive test dataset for models aiming to simulate process-based upper-level cloud structure around the tropics.

Yuan, J.↗