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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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At least 127 records · Page 7
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NASA NTRSDate not supplied

A Long-Term GOES Satellite Overshooting Cloud Top and Anvil Cloud Climatology Over South America

The modern-era GOES satellite series began in 1994 with the GOES-8 satellite, and was augmented in 2018 with higher spatial resolution and more frequent imaging when GOES-16 became operational. GOES imagery has provided forecasters and researchers new perspectives into cloud top patterns associated with severe convection, and the ability to better forecast convection in regions without adequate ground-based weather radar coverage. While much attention has been given to convection over North America, convection over South America can be equally, if not more, intense and frequent. Recent studies have demonstrated that overshooting cloud tops (OT) and surrounding anvil clouds can be detected within infrared satellite imagery. Relative storm updraft intensity metrics such as the tropopause-relative infrared brightness temperature, the prominence of an OT relative to its surrounding anvil, and cloud top height can also be derived using automated methods combined with reanalysis data. These automated OT detection and intensity estimation methods have recently been applied to all GOES images collected over South America, in combination with the MERRA-2 reanalysis, from 1995 to 2022 at NASA Langley within a project supported by the NASA Applied Sciences Disasters program. Innovative aggregation methods have merged these products into daily, monthly, annual, and multi-annual composites, with hourly time bins, at ~4 km pixel spacing to enable researchers a new opportunity to study South American convective processes throughout the diurnal cycle. These products have recently become publicly available from NASA. This presentation will overview this new dataset, and novel insights into South American convection depicted by the data.

Kristopher Bedka↗
DOE OSTI2022

Expanding Medicaid to Reduce Human Immunodeficiency Virus Transmission in Houston, Texas

Context: Medicaid expansion has been nationally shown to improve engagement in the human immunodeficiency virus (HIV) treatment and prevention continua, which are vital steps to stopping the HIV epidemic. New HIV infections in the United States are disproportionately concentrated among young Black men who have sex with men (YBMSM). Houston, TX, is the most populous city in the Southern United States with a racially/ethnically diverse population that is located in 1 of 11 US states that have not yet expanded Medicaid coverage as of 2021. Methods: An agent-based model that incorporated the sexual networks of YBMSM was used to simulate improved antiretroviral treatment and pre-exposure prophylaxis (PrEP) engagement through Medicaid expansion in Houston, TX. Analyses considered the HIV incidence (number of new infections and as a rate metric) among YBMSM over the next 10 years under Medicaid expansion as the primary outcome. Additional scenarios, involving viral suppression and PrEP uptake above the projected levels achieved under Medicaid expansion, were also simulated. Results: The baseline model projected an HIV incidence rate of 4.96 per 100 person years (py) and about 368 new annual HIV infections in the 10th year. Improved HIV treatment and prevention continua engagement under Medicaid expansion resulted in a 14.9% decline in the number of annual new HIV infections in the 10th year. Increasing viral suppression by an additional 15% and PrEP uptake by 30% resulted in a 44.0% decline in new HIV infections in the 10th year, and a 27.1% decline in cumulative infections across the 10 years of the simulated intervention. Findings: Simulation results indicate that Medicaid expansion has the potential to reduce HIV incidence among YBMSM in Houston. Achieving HIV elimination objectives, however, might require additional effective measures to increase antiretroviral treatment and PrEP uptake beyond the projected improvements under expanded Medicaid.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Evaluating How Climate Adaptation Measures Affect the Interconnected Water‐Energy Resource Systems of the Western United States

Abstract The Western US faces increasing water stress from the impacts of climate change, making it difficult to meet water demands for the region's cities, agriculture, and hydropower generators. Existing literature suggests that climate adaptation measures such as water conservation, cropland retirement, wastewater recycling, and managed aquifer recharge can alleviate some of these challenges. Few analyses, however, compare the relative efficacy and system‐wide effects of these adaptations under different climate projections across the entire Western United States. Here we use a Western US‐wide water systems model to evaluate, by sector and sub‐region, how the widespread implementation of these adaptive measures impacts water demands, water deliveries, and electricity use related to the water system for three different climate projections. We find that wastewater recycling has greater potential to lower unmet indoor water demands than urban indoor water conservation measures. However, when implemented at scale, indoor water conservation reduces electricity use by an average of 683 Terawatt hours while wastewater recycling increases energy use by an average of 721 Terawatt hours, cumulatively from 2020 to 2070. Cropland retirement and aquifer recharge adaptations increase the ability to meet agricultural water demand, increase groundwater storage, and reduce summertime electricity use. While most of these findings are consistent across different climate projections, the benefits of aquifer recharge are sensitive to spatial variation of precipitation. Given the limitations and tradeoffs of each individually, the results suggest that a portfolio of adaptation measures will be needed for a climate‐resilient water and energy future in the Western US. Plain Language Summary The Western US faces increased water stress from the impacts of climate change, making it difficult to meet demands for cities, agriculture, and hydropower facilities. Adaptation measures like water conservation, retiring agricultural lands, recycling wastewater, and storing water underground can address these challenges. However, there is little modeling to understand the impact of these adaptations if they were implemented across the entire Western US while also considering climate change. We use a Western US‐wide water systems model to evaluate how implementing adaptation measures impacts groundwater levels, the ability to meet water demands, and electricity use related to water in three different possible climate futures. We find that recycling wastewater to drinking water standards does a better job of meeting urban water demands than water conservation measures. However, indoor water conservation reduces energy use for water while recycling wastewater increases energy use for water. Retiring agricultural lands and storing water underground both increase the ability to meet agricultural water demands, increase underground water storage, and reduce summertime energy use. No adaptation measures provides benefits across every metric we track. Therefore, multiple adaptation measures will likely be needed to achieve a climate‐resilient future for energy and water in the Western US. Key Points Water‐related climate change adaptations have different benefits and tradeoffs for interconnected water‐energy systems in the Western U.S. Wastewater recycling most increases urban water coverage, but has a significant tradeoff in the form of greater electricity use Cropland retirement and aquifer recharge benefit water and electricity systems most in the summer when those systems are most stressed

Singhal, A↗
NASA NTRS2007

GEO Population Estimates using Optical Survey Data

Optical survey data taken using the NASA Michigan Orbital Debris Survey Telescope (MODEST) gives us an opportunity to statistically sample faint object population in the Geosynchronous (GEO) and near-GEO environment. This paper will summarize the MODEST survey work that has been conducted by NASA since 2002, and will outline the techniques employed to arrive at the current population estimates in the GEO environment for dim objects difficult to detect and track using current systems in the Space Surveillance Network (SSN). Some types of orbits have a higher detection rate based on what parts of the GEO belt is being observed, a straightforward statistical technique is used to debias these observations to arrive at an estimate of the total population potentially visible to the telescope. The size and magnitude distributions of these fainter debris objects are markedly different from the catalogued population. GEO debris consists of at least two different populations, one which follows the standard breakup power law and one which has anomalously high Area-to-Mass Ratios (1 to approx. 30 square meters per kilogram; a sheet of paper = approx. 13 square meters per kilogram). The Inter-Agency Space Debris Coordination Committee (IADC) is investigating objects in GEO orbits with anomalously high Area-to-Mass Ratios (AMRs). The ESA Space Debris Telescope discovered this population and has and its properties of inclinations (0 to 30 degrees), changing eccentricities (0 and 0.6), and mean motions (approx. 1 rev), will be presented. The accepted interpretation of this orbital behavior is that solar radiation pressure drives the perturbations causing time varying inclinations and eccentricities. The orbital parameters are unstable for this population and thus difficult to predict. Their dim visual magnitudes and photometric variability make observations a challenge. The IADC has enlisted a series of observatories (participating institutions: University of Michigan/CTIO, Astronomical Institute University of Bern, Boeing LTS / AMOS, Keldysh Institute of Applied Mathematics) at different longitudes. Complete observational coverage over periods of days to months will provide a better understanding of the properties, such as solar radiation pressure effects on orbital elements, size, shape, attitude, color variations, and spectral characteristics. Results from recent observational programs will be summarized, and includes a description of the orbit elements prediction processes, a summary of the metric tracking performance, and some photometric characteristics of this class of debris.

Barker, Edwin S.↗
NASA NTRS2012

Planning Coverage Campaigns for Mission Design and Analysis: Clasp for the Proposed DESDynI Mission

Mission design and analysis present challenges in that almost all variables are in constant flux, yet the goal is to achieve an acceptable level of performance against a concept of operations, which might also be in flux. To increase responsiveness, our approach is to use automated planning tools that allow for the continual modification of spacecraft, ground system, staffing, and concept of operations while returning metrics that are important to mission evaluation, such as area covered, peak memory usage, and peak data throughput. We have applied this approach to DESDynI (Deformation, Ecosystem Structure, and Dynamics of Ice) mission design concept using the CLASP (Compressed Large-scale Activity Scheduler/Planner) planning system [7], but since this adaptation many techniques have changed under the hood for CLASP and the DESDynI mission concept has undergone drastic changes, including that it has been renamed the Earth Radar Mission. Over the past two years, we have run more than fifty simulations with the CLASP-DESDynI adaptation, simulating different mission scenarios with changing parameters including targets, swaths, instrument modes, and data and downlink rates. We describe the evolution of simulations through the DESDynI MCR (Mission Concept Review) and afterwards.

DESDynI (Deformation, Ecosystem Structure, and Dyn↗
DOE OSTI2024

Navigating Urban Mobility: Evaluating Infrastructure Strategies for Enhanced Energy-Efficient Access for Micromobility

Cities and communities continue to expand pedestrian and bicycle infrastructure as part of their sustainable mobility and post-pandemic recovery plans. However, the emergence of micro-mobility (e.g., electric bicycles) has created new challenges for urban transport planning. As the popularity of micro-mobility modes has grown, so have safety concerns due to rising injuries, thus challenging many cities to come up with regulatory measures that enable efficient access while minimizing negative impacts from micro-mobility. Leveraging the Open-Source Tool (Mobility Energy Productivity metric), powered by an open-source dataset (OpenStreetMap), and enhanced through the incorporation of perceived discomfort (level-of-traffic stress), this research study focuses on evaluating the accessibility implications of infrastructure planning and regulatory measures for micro-mobility. Five scenarios pertaining to level of traffic stress, sidewalk access, traffic calming, and bike lane coverage were tested in the Denver-Aurora region in Colorado. Maximum improvements in energy-efficient access are realized when allowing sidewalks for micro-mobility use. Cities and planning agencies could leverage this information to assess sidewalk use policies for micro-mobility, while ensuring pedestrian safety and ADA access. Results indicate that expansion of bicycle lane coverage yields 11% accessibility benefits for micro-mobility compared to implementing traffic calming measures yielding 3% accessibility improvements. Further, it was observed most of the population in the Denver-Aurora region is experiencing lower accessibility in-part due to presence of a high-stress connections in the network. Although not generalizable, the use of open-source data and access calculation methodology, make this analysis reproducible and transferable to other locations.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

DeepDiagnostics: A Software Package for Streamlined Posterior Evaluation

Automated prediction techniques like simulation-based inference (SBI) are important tasks for science experiments that produce large amounts of complex, raw data. However, their development remains in its early stages because the uncertainties of these techniques lack sufficient trustworthiness and interpretability. Packages for SBI provide a growing set of diagnostics; however, the software requirements are substantial, as they are tied to the inference technology itself, and the APIs lack adaptability. We introduce the DeepDiagnostics package for diagnosing posteriors from analytic likelihood-based methods and SBI methods, such as neural posterior estimation. DeepDiagnostics produces a comprehensive set of high-quality visualizations and metrics in a highly accessible, easy-to-use, and flexible package. We address all of these goals by providing a command-line inference tool and a Python API that is controlled through a configuration file. The package includes common diagnostics, such as parity plots, corner (covariance) plots, simulation-based calibration (SBC) diagnostics (including posterior coverage and rank histograms), Lemos et al. s PQMass and TARP, Masserano et al. s WALDO, Linhart et al. s LC2ST, as well as credible region diagnostics developed by our group.

Voetberg, Maggie [Fermilab]↗
DOE OSTI2023

Determining best practices for using genetic algorithms in molecular discovery

Genetic algorithms (GAs) are a powerful tool to search large chemical spaces for inverse molecular design. However, GAs have multiple hyperparameters that have not been thoroughly investigated for chemical space searches. In this tutorial, we examine the general effects of a number of hyperparameters, such as population size, elitism rate, selection method, mutation rate, and convergence criteria, on key GA performance metrics. Here, we show that using a self-termination method with a minimum Spearman’s rank correlation coefficient of 0.8 between generations maintained for 50 consecutive generations along with a population size of 32, a 50% elitism rate, three-way tournament selection, and a 40% mutation rate provides the best balance of finding the overall champion, maintaining good coverage of elite targets, and improving relative speedup for general use in molecular design GAs.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Monitoring Interannual Variation in Global Crop Yield Using Long-Term AVHRR and MODIS Observations

Advanced Very High Resolution Radiometer (AVHRR) and Moderate Resolution Imaging Spectroradiometer (MODIS) data have been extensively applied for crop yield prediction because of their daily temporal resolution and a global coverage. This study investigated global crop yield using daily two band Enhanced Vegetation Index (EVI2) derived from AVHRR (1981-1999) and MODIS (2000-2013) observations at a spatial resolution of 0.05deg (approx.5 km). Specifically, EVI2 temporal trajectory of crop growth was simulated using a hybrid piecewise logistic model (HPLM) for individual pixels, which was used to detect crop phenological metrics. The derived crop phenology was then applied to calculate crop greenness defined as EVI2 amplitude and EVI2 integration during annual crop growing seasons, which was further aggregated for croplands in each country, respectively. The interannual variations in EVI2 amplitude and EVI2 integration were combined to correlate to the variation in cereal yield from 1982-2012 for individual countries using a stepwise regression model, respectively. The results show that the confidence level of the established regression models was higher than 90% (P value < 0.1) in most countries in the northern hemisphere although it was relatively poor in the southern hemisphere (mainly in Africa). The error in the yield predication was relatively smaller in America, Europe and East Asia than that in Africa. In the 10 countries with largest cereal production across the world, the prediction error was less than 9% during past three decades. This suggests that crop phenology-controlled greenness from coarse resolution satellite data has the capability of predicting national crop yield across the world, which could provide timely and reliable crop information for global agricultural trade and policymakers.

Crop phenology↗
DOE OSTI2024

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

SLIA Reference Architecture Models

The SLIA Reference Architecture Models project, sponsored by the DOE CESER Energy CyberSense Program (Oct 2024–Sep 2025), advanced LLNL’s PySCES simulation tool to better support CyTRICS Prioritization and Initial Risk Assessment (PIRA) reference architectures. Key achievements include enhancements to the PySCES transmission substation facility model, expanded asset coverage, and enhancements to the PySCES code base. Software improvements reduced code complexity, migrated PySCES to Python version 3.11, introduced an object-oriented design, and added a schema database for easier updates and validation. New features support device criticality assessments and a more precise parametric simulation mode. Remaining gaps include model validation, workflow limitations, Monte Carlo convergence issues, full device criticality metric implementation, model fidelity, and general software improvements. Continued development is recommended to address these gaps and fully align PySCES with CyTRICS PIRA requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Assessment of Potential Pennycress Availability and Suitable Sites for Sustainable Aviation Fuel Refineries in Ohio

Pennycress grain has a relatively high oil content (25–36%) and it is considered a desirable feedstock to produce sustainable aviation fuel (SAF). Pennycress crop can be integrated into the corn–soybean rotation as a winter cover crop in the midwestern U.S. to provide both ecosystem services and economic benefits for the farmers, while serving as a promising feedstock for SAF production. For pennycress-based SAF biorefineries to be established at the commercial scale, a sustainable design of the supply system is required to provide reliable information on feedstock availability and optimal facility locations. The objectives of this research were to assess the pennycress production potential in Ohio, and to identify the best locations to establish the SAF biorefineries. To estimate the pennycress production potential in Ohio, a geographic information system (GIS)-based model was developed using the spatially explicit six-year historical data on areas that were planted in the corn–soybean rotation for the period of 2013 through 2018, pennycress yield estimates from field-based experiments reported in the literature, and the soil productivity index for the region of study. Optimal SAF biorefinery locations were identified using a GIS-based location-allocation model. Annual land potentially available for pennycress production in Ohio was estimated to be ~0.6 million ha, which could produce ~1.1 million metric tons of pennycress grain as feedstock to produce ~210 million liters of SAF, depending on the pennycress yield level, oil content, and conversion efficiencies. In addition, the optimum locations for 12 biorefineries, each at an annual capacity of 18.9 million liters of SAF, were identified, and the average transportation distance was estimated to be 35 and 58 km for maximizing attendance and coverage conditions, respectively. The outcomes of this research would help minimize the risks associated with feedstock supply and cost variabilities for pennycress-based SAF production in the region.

Mousavi-Avval, Seyed Hashem↗
NASA NTRS2016

Study of the Effect of Temporal Sampling Frequency on DSCOVR Observations Using the GEOS-5 Nature Run Results: Cloud Coverage - Part II

This is the second part of a study on how temporal sampling frequency affects satellite retrievals in support of the Deep Space Climate Observatory (DSCOVR) mission. Continuing from Part 1, which looked at Earth's radiation budget, this paper presents the effect of sampling frequency on DSCOVR-derived cloud fraction. The output from NASA's Goddard Earth Observing System version 5 (GEOS-5) Nature Run is used as the "truth". The effect of temporal resolution on potential DSCOVR observations is assessed by subsampling the full Nature Run data. A set of metrics, including uncertainty and absolute error in the subsampled time series, correlation between the original and the subsamples, and Fourier analysis have been used for this study. Results show that, for a given sampling frequency, the uncertainties in the annual mean cloud fraction of the sunlit half of the Earth are larger over land than over ocean. Analysis of correlation coefficients between the subsamples and the original time series demonstrates that even though sampling at certain longer time intervals may not increase the uncertainty in the mean, the subsampled time series is further and further away from the "truth" as the sampling interval becomes larger and larger. Fourier analysis shows that the simulated DSCOVR cloud fraction has underlying periodical features at certain time intervals, such as 8, 12, and 24 h. If the data is subsampled at these frequencies, the uncertainties in the mean cloud fraction are higher. These results provide helpful insights for the DSCOVR temporal sampling strategy.

GEOS-5↗
NASA NTRS2012

Contrasting Patterns of Damage and Recovery in Logged Amazon Forests From Small Footprint LiDAR Data

Tropical forests ecosystems respond dynamically to climate variability and disturbances on time scales of minutes to millennia. To date, our knowledge of disturbance and recovery processes in tropical forests is derived almost exclusively from networks of forest inventory plots. These plots typically sample small areas (less than or equal to 1 ha) in conservation units that are protected from logging and fire. Amazon forests with frequent disturbances from human activity remain under-studied. Ongoing negotiations on REDD+ (Reducing Emissions from Deforestation and Forest Degradation plus enhancing forest carbon stocks) have placed additional emphasis on identifying degraded forests and quantifying changing carbon stocks in both degraded and intact tropical forests. We evaluated patterns of forest disturbance and recovery at four -1000 ha sites in the Brazilian Amazon using small footprint LiDAR data and coincident field measurements. Large area coverage with airborne LiDAR data in 2011-2012 included logged and unmanaged areas in Cotriguacu (Mato Grosso), Fiona do Jamari (Rondonia), and Floresta Estadual do Antimary (Acre), and unmanaged forest within Reserva Ducke (Amazonas). Logging infrastructure (skid trails, log decks, and roads) was identified using LiDAR returns from understory vegetation and validated based on field data. At each logged site, canopy gaps from logging activity and LiDAR metrics of canopy heights were used to quantify differences in forest structure between logged and unlogged areas. Contrasting patterns of harvesting operations and canopy damages at the three logged sites reflect different levels of pre-harvest planning (i.e., informal logging compared to state or national logging concessions), harvest intensity, and site conditions. Finally, we used multi-temporal LiDAR data from two sites, Reserva Ducke (2009, 2012) and Antimary (2010, 2011), to evaluate gap phase dynamics in unmanaged forest areas. The rates and patterns of canopy gap formation at these sites illustrate potential issues for separating logging damages from natural forest disturbances over longer time scales. Multi-temporal airborne LiDAR data and coincident field measurements provide complementary perspectives on disturbance and recovery processes in intact and degraded Amazon forests. Compared to forest inventory plots, the large size of each individual site permitted analyses of landscape-scale processes that would require extremely high investments to study using traditional forest inventory methods.

Morton, D. C.↗
DOE OSTI2024

Tomographic FLEET with a wedge array for multi-point three-component velocimetry

Femtosecond laser electronic excitation tagging (FLEET) velocimetry is an important diagnostic technique for seedless velocimetry measurements particularly in supersonic and hypersonic flows. Typical FLEET measurements feature a single laser line and camera system to achieve one-component velocimetry along a line, although some multiple-spot and multiple-component configurations have been demonstrated. In this work, tomographic imaging is used to track the three-dimensional location of many FLEET spots. A quadscope is used to combine four unique views onto a single high-speed image intensifier and camera. Tomographic reconstructions of the FLEET emission are analyzed for three-component velocimetry from multiple FLEET spots. Glass wedges are used to create many (nine) closely spaced FLEET spots with less than 10% transmission losses. These developments lead to a significant improvement in the dimensionality and spatial coverage of a FLEET instrument with some increases in experimental complexity and data processing. Multiple-point three-component FLEET velocimetry is demonstrated in an underexpanded jet.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Machine Learning for Mapping Multipactor Susceptibility in RF Systems: Capabilities and Generalization Constraints

Multipactor is a surface-driven electron avalanche phenomenon that degrades the performance and reliability of radio-frequency (RF) systems in particle accelerator and vacuum electronics applications. Multipactor behavior in a given device structure is conventionally assessed through susceptibility charts, which provide a parameter-space characterization of the instability. In this work, we assess the capabilities of machine-learning (ML) models to learn and predict such susceptibility charts and analyze the constraints governing their generalization across materials. Using a simulation-derived dataset spanning six distinct secondary-electron-yield material profiles in a canonical two-surface planar geometry, we train supervised regression models and artificial neural networks to predict the time-averaged electron growth rate, δavg, across the relevant parameter space. Model performance is evaluated using metrics that explicitly probe the structure of susceptibility charts, including Intersection over Union, Structural Similarity Index, and correlation analysis. Tree-based ensemble models outperform neural-network models in reconstructing susceptibility regions and in generalizing across material domains. Principal-component analysis reveals disjoint material feature distributions, indicating that the piecewise mode structure of multipactor susceptibility is difficult to represent with a single global model and that generalization is constrained by data coverage rather than by model complexity. An exhaustive reduced-coverage study further shows that sparse material-space coverage can yield mean performance in the same general range but producing large variability in the susceptibility-region overlap. These results clarify the capabilities of ML-based surrogate models for parameter-space characterization of multipactor discharge. They also provide guidance for their appropriate use in RF system design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials

In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. However, due to their generic functional forms and extreme flexibility, they can catastrophically fail to capture the properties of novel, out-of-sample configurations, making the quality of the training set a determining factor, especially when investigating materials under extreme conditions. We propose a novel automated dataset generation method based on the maximization of the information entropy of the feature distribution, aiming at an extremely broad coverage of the configuration space in a way that is agnostic to the properties of specific target materials. The ability of the dataset to capture unique material properties is demonstrated on a range of unary materials, including elements with the FCC (Al), BCC (W), HCP (Be, Re and Os), graphite (C), and trigonal (Sb, Te) ground states. MLIAPs trained to this dataset are shown to be accurate over a range of application-relevant metrics, as well as extremely robust over very broad swaths of configurations space, even without dataset fine-tuning or hyper-parameter optimization, making the approach extremely attractive to rapidly and autonomously develop general-purpose MLIAPs suitable for simulations in extreme conditions.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Quantifying Tropopause-Overshooting Volume from Satellite and Radar Observations During the DCOTSS 2021 and 2022 Campaigns

Tropopause-overshooting cloud locations, their volume, and the percentage of anvil cloud occupied by overshooting were quantified from state-of-the-art merged NEXRAD radar and GOES-16/17 satellite products during the 2021 and 2022 Dynamics and Chemistry of the Summer Stratosphere (DCOTSS) study periods. A novel method for defining and tracking large individual storms or storm outbreak objects in space and time was presented, which enabled improved understanding of the complex feature-specific biases among GOES- and GridRad-derived overshooting metrics. GOES overshooting cloud top height was estimated using a stratospheric lapse rate approach informed by GOES visible and IR measurements of shadows from OTs and calibrated based on previously observed maximum GridRad overshooting distribution. Total overshooting volumes derived over CONUS are higher for GOES than GridRad for both years, especially during 2021. Over all storm outbreak objects with observed overshooting, GOES observed higher overshooting percentages while GridRad observed relatively higher overshooting magnitudes. The greater spatial coverage of GOES overshooting, especially noticeable during the mature and dissipation stages of outbreaks due to inherent limitations of infrared satellite data which make it difficult to differentiate cold, high-altitude outflow from true updraft cores, outweighed differences in magnitude to yield higher GOES volume. Individual events, however, revealed that the higher overshooting magnitudes observed by GridRad produce higher overshooting volumes at times. Four-dimensional trajectories of tropopause-overshooting air parcels were compared 5 days after overshooting occurred to depict the envelope of convectively impacted air in the stratosphere. The generally good agreement in parcel plume area initiated from GOES and GridRad overshooting detections suggests that geostationary satellite data can be used to estimate where and how often overshooting impacts stratospheric composition in regions without a ground-based weather radar network to estimate climate impacts of overshooting convection.

Kristopher Bedka↗