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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 OSTI2026

torch-einshard v1.0

torch-einshard is a Python library for describing local and distributed PyTorch tensor computations with compact, einsum-like notation. Its expressions name logical axes, specify how they are sharded across a PyTorch DeviceMesh, and represent partial reductions. The library automatically performs contractions, permutations, reshaping, splitting, gathering, reduction, reduce-scatter, and repartitioning while preserving autograd. Additional features include sharding-aware FFTs, tensor rolls, halo exchange, sliding windows, 1D–3D convolutions, uneven-shard handling, parameter initialization and gradient management, and cost-based execution planning. It is designed for scientific machine learning and large-model workloads, including tensor-, sequence-, and spatial-parallel MLPs, attention, convolutions, and spectral operations. Compared with manually combining torch.einsum and distributed collectives, torch-einshard expresses both the mathematical operation and data placement in one readable formula. This reduces boilerplate and synchronization errors, keeps forward and backward communication consistent, and allows the library to select optimized collective strategies without changing model code.

Morozov, Dmitriy [Lawrence Berkeley National Labor↗
DOE OSTI2023

HLA-Clus: HLA class I clustering based on 3D structure

In a previous paper, we classified populated HLA class I alleles into supertypes and subtypes based on the similarity of 3D landscape of peptide binding grooves, using newly defined structure distance metric and hierarchical clustering approach. Compared to other approaches, our method achieves higher correlation with peptide binding specificity, intra-cluster similarity (cohesion), and robustness. Here we introduce HLA-Clus, a Python package for clustering HLA Class I alleles using the method we developed recently and describe additional features including a new nearest neighbor clustering method that facilitates clustering based on user-defined criteria. The HLA-Clus pipeline includes three stages: First, HLA Class I structural models are coarse grained and transformed into clouds of labeled points. Second, similarities between alleles are determined using a newly defined structure distance metric that accounts for spatial and physicochemical similarities. Finally, alleles are clustered via hierarchical or nearest-neighbor approaches. We also interfaced HLA-Clus with the peptide:HLA affinity predictor MHCnuggets. By using the nearest neighbor clustering method to select optimal allele-specific deep learning models in MHCnuggets, the average accuracy of peptide binding prediction of rare alleles was improved. The HLA-Clus package offers a solution for characterizing the peptide binding specificities of a large number of HLA alleles. This method can be applied in HLA functional studies, such as the development of peptide affinity predictors, disease association studies, and HLA matching for grafting. HLA-Clus is freely available at our GitHub repository (https://github.com/yshen25/HLA-Clus).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Cooperative Research and Development Agreement between National Energy Technology Laboratory and Korea Institute of Energy Research (KIER) [Abstract]

KIER and NETL will collaborate to study hydrate-based technologies to enhance desalination, gas separation, and hydrocarbon flow through pipelines and wellbores. With optimized selections of hydrate formers and reactors, gas hydrates can be effective and economic mechanisms of separation for solid-water and gas mixtures, and gas hydrate formation or dissociation can be significantly delayed or expedited with suitably selected additives. Comprehensive laboratory studies, including identifying novel hydrate formers or inhibitors to control temperature and pressure requirements and understanding their working mechanism or developing reactor systems for production of large quantities of hydrates, will be performed at both KIER and NETL either parallelly or serially.

03 NATURAL GAS↗
DOE OSTI2020

Cooperative Research and Development Agreement between National Energy Technology Laboratory and Raytheon Technologies Corporation [Abstract]

KIER and NETL will collaborate to study hydrate-based technologies to enhance desalination, gas separation, and hydrocarbon flow through pipelines and wellbores. With optimized selections of hydrate formers and reactors, gas hydrates can be effective and economic mechanisms of separation for solid-water and gas mixtures, and gas hydrate formation or dissociation can be significantly delayed or expedited with suitably selected additives. Comprehensive laboratory studies, including identifying novel hydrate formers or inhibitors to control temperature and pressure requirements and understanding their working mechanism or developing reactor systems for production of large quantities of hydrates, will be performed at both KIER and NETL either parallelly or serially.

02 PETROLEUM↗
DOE OSTI2021

Geo Thermal Cloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The project is motivated by the challenges, risks, and costs associated with geothermal exploration and production. Many processes and parameters impacting geothermal conditions are poorly understood. Diverse datasets are available to help characterize subsurface geothermal conditions (public and proprietary; satellite, airborne surveys, vegetation/water sampling, geological, geophysical, etc.). Yet, it is not clear how to properly leverage these datasets for geothermal exploration due to an incomplete understanding of how physical processes impacting subsurface geothermal conditions are represented in these observations. Recent advancements in machine learning (ML) provide great promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. Our goals and work under Phases 1 and 2 (as proposed) of this project address all these needs.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Improvements to CTF Closure Models for Modelling of Two-Phase Flow

This report documents the efforts to improve the CTF prediction of void fraction and two-phase pressure drop by improving two-phase closure models. Previous validation activities have revealed that CTF tends to overpredict void fraction and two-phase pressure drop. In response to this, two approaches were taken to improve CTF’s predictive capabilities. Based on findings that the interfacial drag and subcooled boiling models significantly impact void prediction, alternative closure models for these physical effects were found and implemented into the code. An extensive assessment was performed by using the existing and newly added two-phase experimental data, which showed that void prediction, wall temperature, and two-phase pressure-drop results are improved by using the newly implemented models. A second approach for improving CTF modeling accuracy involved the use of a Bayesian calibration process that uses CTF validation data to optimize selected modeling coefficients and closure model multipliers to achieve a more accurate prediction of experimental results. A similar assessment was performed with calibrated models that improved the void and pressure-drop prediction for test cases that were both included and not included in the calibration dataset. Results of this study will be used to change the models used in CTF to achieve more accurate BWR analyses moving forward. This study also identified opportunities for improving additional closure models and other opportunities to use calibration techniques to improve CTF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Integrated End-to-end Performance Prediction and Diagnosis for Extreme Scientific Workflows

This report details recent progress for the ASCR funded project “Integrated End-to-end Performance Prediction and Diagnosis for Extreme Scientific Workflows”. We refer to the project as IPPD/2, reflecting the 2017 renewal under expanded scope and partners In IPPD/2, we increased our research scope to include data motion. We are focusing on three major aspects: a) observe how data is generated, distributed, and used; b) analyze how data is (repeatedly) consumed with a focus both on repeated patterns and anomalies; and c) explore how to optimize data motion. This new work on data motion will augment and complement IPPD/2’s research that focused on the computational aspects of tasks. We leverage and extend our existing tools and demonstrate our work on the Belle II workflow suite as well as on workflows from NSLS-II. The highlights of our work are as follows: Provenance for Workflows: Provenance is used to provide information enabling quality control, re-run computational workflows, and reproduce results. IPPD/2 has been building a scalable provenance management system that enables the capture of provenance from the high-level workflow through all relevant system levels in one integrated environment. Leveraging this work, our recent efforts have included using provenance as an enabling technique. Workload characterization: Leveraging provenance and analysis, we characterize data movement within network, storage, and memory over a variety of workloads. This characterization enables an understanding by performance analysts and application developers of the range of behaviors that could be expected. Performance Prediction for Workflows: The goal of modeling distributed workflows is to understand performance bottlenecks and enable more intelligent task scheduling to optimize selected metrics of interest (e.g., task throughput or output data rate). IPPD/2 has utilized both analytical and AI/ML modeling methodologies for performance modeling. Advanced Scheduling and Fault Modeling for Workflows: Scheduling of large-scale scientific workflows on geographically distributed resources is a challenging problem. To improve workflow throughput, we combined novel scheduling algorithms with task predictions from performance modeling and fault modeling. Dynamically Alleviating Bottlenecks in Workflows: Exploiting our provenance, analysis, and modeling efforts, we have explored and developed several techniques for dynamically detecting and alleviating bottlenecks in data movement. In particular, we have spent considerable effort demonstrating our techniques on production-like workflow configurations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Development of High-Temperature Emissivity Measurement Capabilities for Molten Salts at PNNL

In this study, an emissivity measurement system for a liquid molten salt was developed on the bases on the Stefan Boltzmann Law. A prototype device operating in ambient atmosphere was constructed an initial result compared well with available literature. The diffuse emissivity of NaCl-KCl system (NaCl, 51mol% NaCl – 49mol% KCl and KCl) was measured from 550 to 850 °C at a wavelength of 1.3 µm. The system appears to be relatively invariant with composition but a clear trend of decreasing emissivity values from ~0.9 at 550 °C to 0.75 at 850 °C was observed. A schematic for an enclosed system for inert atmosphere and actinide salts was drafted. Several of the components for fabrication of this device, improved laser system, furnace, nickel for capsule construction, have been purchased and are ready for assembly. The new laser system will have an improved measurement range of 275-1000 °C. The clam shell furnace has a maximum temperature of 1200 °C and will support the hermetically sealed inert encapsulation vessels. Nickel plate and tubing will create a relatively corrosion resistance capsule for testing that can withstand temperature up to 1000 °C. Emissivity measurements are important for a larger effort to understand radiative heat transfer within molten salts at elevated temperatures (600-1000 °C). Literature review of optical salt properties and radiative heat transfer models indicated that systems within elevated temperature regimes could see upwards of 20% or more of their total heat transferred through photonic mechanisms. Ultimately, future work will measure the total thermal conductivity and break down the molecular and radiative portions. Thermal conductivity, along with other thermal properties of molten salts, both coolant and fuel, are fundamental to modeling and simulations that support MSR design. The results presented here and ongoing work at PNNL will be useful in selecting optimal salt compositions, designing reactor systems, and optimizing heat transfer within a MSR power plant.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are identifying hidden geothermal resources in the USA and designing profitable enhanced geothermal systems (EGS). Many non-obvious processes and parameters could characterize geothermal resources and could control the ultimate energy potential of geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize geothermal resources, but this data is sparse and multi-scale that has hindered attempts to leverage the datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) give promise to overcome these issues. Modern ML methods and tools can (1) analyze large datasets, (2) assimilate model ensembles that include a multitude of inputs and outputs, (3) process sparse datasets, (4) perform transfer learning between sites with different data quality, (5) extract hidden geothermal signatures from field and simulation data, (6) label geothermal resources and processes, (7) identify highvalue data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies.

58 GEOSCIENCES↗
DOE OSTI2024

Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are identifying hidden geothermal resources in the USA and designing profitable enhanced geothermal systems (EGS). Many non-obvious processes and parameters could characterize geothermal resources and could control the ultimate energy potential of geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize geothermal resources, but this data is sparse and multi-scale. This has hindered attempts to leverage the datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) give promise to overcome these issues. Modern ML methods and tools can (1) analyze large datasets, (2) assimilate model ensembles that include a multitude of inputs and outputs, (3) process sparse datasets, (4) perform transfer learning between sites with different data quality, (5) extract hidden geothermal signatures from field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. In this work, we implement ML-based geothermal exploration and an enhanced geothermal systems (EGS) design tool to achieve the above goals. Our exploration tool is GeoThermalCloud (GTC) EGS design tool is GeoDT-ML. GTC (github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. It enables the identification of critical measurements needed to identify geothermal resource signatures. GeoDT-ML (github.com/SmartTensors/GeoThermalCloud.jl/tree/master/) adds coupling to GeoDT (https://github.com/GeoDesignTool/GeoDT.git) for stochastic EGS design optimization and performance prediction. GeoDT-ML leverages recent advances in deep learning and high-performance computing. Contributors to this effort include LANL, PNNL, Google, Stanford, and Julia Computing.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Viability of Miniature Discs in LFA-427

Miniature disc samples pose challenging measuring conditions for laser flash analysis. With reductions in signal from lower radiosity and lower half-rise times from low thicknesses, optimal selections of coatings and laser parameters are critical in a successful measurement. This report explains the methodology in successfully measuring two different material types—metals and ceramics—in proper coating selection, laser parameters, and post analysis for each material, as well as applying it to un-irradiated uranium samples of each type (U-metal, UO 2 ). This was done through a combination of analysis techniques combining automatic commercial methods (Neztech) and manual methods for correcting laser pulse impact aberrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are exploring hidden geothermal resources in the U.S.A. and designing profitable enhanced geothermal systems (EGS). Many processes and parameters control geothermal exploration and energy production from geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize subsurface geothermal conditions. Sparse and multi-scale characteristics of these datasets prohibit properly leveraging these datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. To address these necessities, ML-based geothermal resources exploration and enhanced geothermal systems (EGS) design tools have been developed. The exploration tool is called GeoThermalCloud and EGS design tool is called GeoDT-ML. GeoThermalCloud (https://github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. Also, it enables the identification of critical measurements needed to identify geothermal resource signatures. Alternatively, GeoDT-ML (https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS) is an ML-based alternative to GeoDT (https://github.com/GeoDesignTool/GeoDT.git), a fast, simplified multi-physics solver to evaluate EGS project designs in uncertain geologic systems. GeoDT-ML leverages recent advances in deep learning and high-performance computing. It is a faster and simpler version of GeoDT. To make this project a success, we used capabilities of LANL, PNNL, Google, Stanford, and Julia Computing. We analyzed eight datasets of the U.S.A. using GeothermalCloud and demonstrated potential highly prospective geothermal resources and identified key factors defining highly prospective sites. The first data set includes 44 locations in southwest New Mexico and 18 geological, hydrogeological, geophysical, geothermal, geochemical attributes. We defined low- and medium-temperature hydrothermal systems and discovered a new highly prospective site. The second data set analyzed 18 shallow water chemistry attributes at 14,342 locations in the Great Basin. It demarcated modestly, moderately, and highly prospective sites including key attributes for each type of prospectivity. The third data set analyzed Utah FORGE data including satellite (InSAR), geophysical (gravity, seismic), geochemical, and geothermal attributes. Here, we performed prospectivity analysis to identify future drilling locations using geological, geochemical, and geophysical attributes. Maps of temperature at depth and heat flow are constructed based on the available data. Prospectivity maps were generated, and drilling locations were proposed for future geothermal field exploration. The fourth data set analyzed 21 attributes at 120 locations in Tularosa Basin, New Mexico; data comes from past play fairway analyses in this region. ML analyses identified geothermal signatures associated with modestly, moderately, and highly hydrothermal systems. We also defined dominant attributes and spatial distribution of the geothermal signatures. The fifth, sixth, seventh, and eighth datasets include Tohatchi Springs, New Mexico, Hawaii, Brady site, Nevada, and EGS Collab, respectively. Moreover, we coupled GeothermalCloud and magnetotellurics data to pinpoint drilling locations for developing geothermal projects in the Tularosa Basin, New Mexico. GeothermalCloud found potential prospective locations for geothermal resources near White Sands Missile Range and McGregor Range at Fort Bliss. Magnetotellurics data determined the potential depth (~1800m) of geothermal prospects at McGregor Range based on apparent resistivity structures/layers in the subsurface. The McGregor Range consists of three resistivity layers and two resistivity structures. Magnetotellurics data also helps identify that the western portion of the McGregor Range has thick and low-resistivity earth materials. The low resistivity to the west is most likely for a fault system. Assuming temperature is consistent with a geothermal reservoir, the west-central part of the McGregor Range has the highest geothermal potential because of the increase in porosity and associated permeability attributed to the interpreted fault system. Also, we devised a coupling strategy between a process model and GeothermalCloud to characterize hydrogeological conditions and geothermal conditions, respectively. The process model characterizes hydrogeological and geothermal conditions on highly prospective geothermal sites provided by GeothermalCloud. We developed a physics-informed neural network (PINN) version of the Burns equation that can be easily coupled with GeothermalCloud. Furthermore, we performed an optimal design decision maximizing the economic value of an EGS power plant. This study optimized the range of well spacing between injection and production wells maximizing net present value in dollars (NPV). For this task, we used the GeoDT to simulate the Utah FORGE EGS development cycle from the initial well design to the end of production. Next, we accomplished another crucial task, which is predicting permeability of geothermal reservoirs. Predicting permeability of geothermal reservoirs is a non-trivial task because of huge computational runtime of simulation and lack of measurements. To avoid these limitations, we used easy-to-measure chemical concentrations in the subsurface as measurement data and convolutional neural network based ML model of a high-fidelity model. Next, we predicted permeability using Markov chain Monte Carlo simulation. We found that Markov chain Monte Carlo simulation predicts permeability with a high certainty if the prediction zone in the simulation area has chemical concentration data. Finally, we analyzed the DOE funded INGENIOUS and GeoDAWN projects data. For discovering hidden geothermal systems in the Great Basin, the INGENIOUS project accumulated old data, collected new data, and released them in 2022. The dataset includes a total of 24 geological, geophysical, and geochemical attributes. Data resolution and scale significantly vary prohibiting an appropriate usage. To avoid such limitations, we brought all data in the same resolution and scale by applying the inverse distance weighting interpolation technique for predicting data in unsampled locations. Subsequently, we analyzed LiDAR data of the GeoDAWN project. We received data in tiles format. The DOE’s overarching goal is to use ML on LiDAR data for finding favorable geological structures (e.g., step up faults in Brady, Nevada). To serve the purpose, we need to label favorable geologic structures that correspond to LiDAR data. We wrote an algorithm to label the LiDAR data with the favorable geologic structures.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Best Methods for Fluoride Fuel Salt Dissolution and Digestion

This report serves as the deliverable for Milestone M4FT-26AN080502015 (Report on methodology for elemental/isotopic analysis of fluoride fuel salts). The review within this document is a summary of the current literature identified by Argonne regarding fluoride salt dissolution and digestion methods and provides guidance on selecting optimal fluoride dissolution and digestion methods for future fuel salt qualification studies. Methods are compared based on completeness of digestion, chemical hazards, and tradeoffs such as equipment needs or potential to introduce impurities. Recommendations are provided for best dissolution and digestion methods for uranium- and thorium-bearing salts, and ideas for key future experiments are described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Accurate Distances to Important Spiral Galaxies: M63, M74, NGC 1291, NGC 4559, NGC 4625, and NGC 5398

Accurate distances are fundamental for interpreting various measured properties of galaxies. Surprisingly, many of the best-studied spiral galaxies in the Local Volume have distance uncertainties that are much larger than can be achieved with modern observation techniques. Using Hubble Space Telescope optical imaging, we use the tip of the red giant branch method to measure the distances to six galaxies that are included in the Spitzer Infrared Nearby Galaxies Survey program and its offspring surveys. The sample includes M63, M74, NGC 1291, NGC 4559, NGC 4625, and NGC 5398. We compare our results with distances reported to these galaxies based on a variety of methods. Depending on the technique, there can be a wide range in published distances, particularly from the Tully–Fisher relation. In addition, differences between the planetary nebular luminosity function and surface brightness fluctuation techniques can vary between galaxies, suggesting inaccuracies that cannot be explained by systematics in the calibrations. Our distances improve upon previous results, as we use a well-calibrated, stable distance indicator, precision photometry in an optimally selected field of view, and a Bayesian maximum likelihood technique that reduces measurement uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Thermodynamics-guided machine learning model for predicting convective boundary layer height and its multi-site applicability

Accurate estimation of convective boundary layer height (CBLH) is vital for weather, climate, and air quality modeling. Machine learning (ML) shows promise in CBLH prediction, but input parameter selection often lacks physical grounding, limiting generalizability. This study introduces a novel ML framework for CBLH prediction, integrating thermodynamic constraints and the diurnal CBLH cycle as an implicit physical guide. Boundary layer growth is modeled as driven by surface heat fluxes and atmospheric heat absorption represented with the low tropospheric stability, using the diurnal cycle as input and output. TPOT and AutoKeras are employed to select optimal models, validated against Doppler lidar-derived CBLH data, achieving an R 2 of 0.84 across untrained years. Comparisons of eddy covariance (ECOR) and energy balance Bowen ratio (EBBR) flux measurements show the same prediction capability. Models trained on the ARM SGP C1 site with ECOR data and tested at E37 and E39 yield R 2 values of 0.79 and 0.81, respectively, demonstrating their adaptability. The ML model trained with all sites' data slightly enhances the performance compared with ML models trained over single-site data. The interquartile range for predicted CBLH is consistently narrower than that for DL-derived CBLH, reflecting lower variability in predicted CBLH compared to DL-derived CBLH, which is influenced by additional factors, which are not well represented with the model inputs. The model's generalizability across multiple sites at the ARM SGP site demonstrates its potential for transfer to greater distances, offering a scalable approach for enhancing boundary layer parameterization in atmospheric models.

Chu, Yufei [Stony Brook Univ., NY (United States)]↗