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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Critical review of lithium recovery from geothermal brines with implications for Smackover Formation, USA

The rapidly growing demand for lithium, a critical element for energy storage and national security technologies, has intensified concerns over the long-term availability and environmental impact of conventional lithium sources, such as hard-rock mining. To meet future demand, it is vital to explore unconventional resources that can provide sustainable domestic supplies. Geothermal brines, produced as a byproduct of geothermal energy generation, offer a promising alternative for lithium recovery by leveraging existing infrastructure and renewable energy production. In particular, the Smackover Formation, an extensive reservoir of high-salinity brines spanning Arkansas, Texas, Louisiana, Mississippi, and Alabama in the U.S. Gulf Coast, holds significant untapped lithium reserves. Co-producing geothermal energy and lithium from these brines aligns with sustainable extraction objectives while addressing resource scarcity. This review synthesizes current knowledge of lithium occurrence in the Smackover Formation and geothermal resources in the region, while also exploring how emerging tools such as machine learning can enhance resource targeting and co-production efficiency. Finally, we discuss key technical challenges and outline future research directions needed to advance lithium extraction from geothermal brines and secure a resilient domestic supply chain.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Bragg glass signatures in Pd x ErTe 3 with X-ray diffraction temperature clustering

The Bragg glass phase is a nearly perfect crystal with glassy features predicted to occur in vortex lattices and charge-density-wave systems in the presence of disorder. Detecting it has been challenging, despite its sharp theoretical definition in terms of diverging correlation lengths. Here we present bulk probe evidence supporting a Bragg glass phase in the systematically disordered charge-density-wave material of Pd x ErTe 3 . We do this by using comprehensive X-ray data and a machine-learning-based analysis tool called X-ray diffraction temperature clustering (X-TEC). We establish a diverging correlation length in samples with moderate intercalation over a wide temperature range. To enable this analysis, we introduced a high-throughput measure of inverse correlation length that we call peak spread. The detection of Bragg glass order and the resulting phase diagram advance our understanding of the complex interplay between disorder and fluctuations. Moreover, the use of our analysis technique to target fluctuations through a high-throughput measure of peak spread can revolutionize the study of fluctuations in scattering experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗
DOE OSTI2024

Solving differential‐algebraic equations in power system dynamic analysis with quantum computing

Abstract Power system dynamics are generally modeled by high dimensional non‐linear differential‐algebraic equations (DAEs) given a large number of components forming the network. These DAEs' complexity can grow exponentially due to the increasing penetration of distributed energy resources, whereas their computation time becomes sensitive due to the increasing interconnection of the power grid with other energy systems. This paper demonstrates the use of quantum computing algorithms to solve DAEs for power system dynamic analysis. We leverage a symbolic programming framework to equivalently convert the power system's DAEs into ordinary differential equations (ODEs) using index reduction methods and then encode their data into qubits using amplitude encoding. The system non‐linearity is captured by Hamiltonian simulation with truncated Taylor expansion so that state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can solve the power system's DAEs accurately with a computational complexity polynomial in the logarithm of the system dimension. We also illustrate the use of recent advanced tools in scientific machine learning for implementing complex computing concepts, that is, Taylor expansion, DAEs/ODEs transformation, and quantum computing solver with abstract representation for power engineering applications.

computational complexity↗
DOE OSTI2021

tesuract v.1.0

SAND2021-14370 O Tesuract (tensor surrogate approximation and computation) provides Python tools to build machine learning regressors that include polynomial chaos expansions. The software also offers methods for creation regressors for tensor outputs such as spatially varying fields and using a reduced order modeling methodology. The library is built on and compatible with the scikit-learn API, which allows integration with one of the most ubiquitous machine learning Python libraries out there. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Chowdhary, Kamaljit↗
DOE OSTI2022

DER Cybersecurity Detection and Response Suite

SAND2024-08475O The Distributed Energy Resource (DER) Cybersecurity Detection and Response Suite is a solution for distributed energy resource (DER) systems. The DER Security Orchestration, Automation, and Response (SOAR) solution that uses alerts from signature- and behavior-based Intrusion Detection Systems are intended to be deployed as bump-in-the-wire (BITW) devices in front of DER equipment. The fielded application would use multiple intrusion detection systems that report data to SOAR to respond to cyberattacks. The suite consists of two software components: • The proactive intrusion detection and mitigation system (PIDMS) secures grid-edge photovoltaic smart inverters and other equipment in distributed energy resource systems. It is a distributed BITW solution; cyber and physical data are automatically processed using network inspection tools and custom machine learning algorithms to detect abnormal events and correlate cyber-physical events. • The Security Orchestration, Automation, and Response for Distributed Energy Resources (SOAR4DER) application ingests data from several intrusion detection systems to quickly block attacks and revert DER systems to good states. Using a collection of intrusion detection system technologies on a BITW device, it incorporates physical and cyber data to detect abnormal and potential malicious behaviors. Multiple SOAR playbooks then use the intrusion detection system data streams to automatically defend the system. SOAR4DER system testing showed detection and response times under 30 seconds for all adversary reconnaissance, denial-of-service attacks, malicious Modbus commands, brute-force logins, and machine-in-the-middle attacks. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Johnson, Jay↗
DOE OSTI2024

Feature Pathway Graphs using Random Forest Regressors

SAND2025-04671O Feature Pathway Graphs using Random Forest Regressors is a software tool that uses machine learning to determine pathways of influence between features in data sets. It can be used as a surrogate method for casual discovery. The output creates pathway graphs between features of interest. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Peterson, Matthew↗
DOE OSTI2021

Multiscale X-ray phase contrast imaging of human cartilage for investigating osteoarthritis formation

The evolution of cartilage degeneration is still not fully understood, partly due to its thinness, low radio-opacity and therefore lack of adequately resolving imaging techniques. X-ray phase-contrast imaging (X-PCI) offers increased sensitivity with respect to standard radiography and CT allowing an enhanced visibility of adjoining, low density structures with an almost histological image resolution. This study examined the feasibility of X-PCI for high-resolution (sub-) micrometer analysis of different stages in tissue degeneration of human cartilage samples and compare it to histology and transmission electron microscopy. Ten 10%-formalin preserved healthy and moderately degenerated osteochondral samples, post-mortem extracted from human knee joints, were examined using four different X-PCI tomographic set-ups using synchrotron radiation the European Synchrotron Radiation Facility (France) and the Swiss Light Source (Switzerland). Volumetric datasets were acquired with voxel sizes between 0.7 × 0.7 × 0.7 and 0.1 × 0.1 × 0.1 µm 3 . Data were reconstructed by a filtered back-projection algorithm, post-processed by ImageJ, the WEKA machine learning pixel classification tool and VGStudio max. For correlation, osteochondral samples were processed for histology and transmission electron microscopy. X-PCI provides a three-dimensional visualization of healthy and moderately degenerated cartilage samples down to a (sub-)cellular level with good correlation to histologic and transmission electron microscopy images. X-PCI is able to resolve the three layers and the architectural organization of cartilage including changes in chondrocyte cell morphology, chondrocyte subgroup distribution and (re-)organization as well as its subtle matrix structures. X-PCI captures comprehensive cartilage tissue transformation in its environment and might serve as a tissue-preserving, staining-free and volumetric virtual histology tool for examining and chronicling cartilage behavior in basic research/laboratory experiments of cartilage disease evolution.

3D analysis↗
DOE OSTI2024

Improvement and generalization of ABCD method with Bayesian inference

To find New Physics or to refine our knowledge of the Standard Model at the LHC is an enterprise that involves many factors, such as the capabilities and the performance of the accelerator and detectors, the use and exploitation of the available information, the design of search strategies and observables, as well as the proposal of new models. We focus on the use of the information and pour our effort in re-thinking the usual data-driven ABCD method to improve it and to generalize it using Bayesian Machine Learning techniques and tools. We propose that a dataset consisting of a signal and many backgrounds is well described through a mixture model. Signal, backgrounds and their relative fractions in the sample can be well extracted by exploiting the prior knowledge and the dependence between the different observables at the event-by-event level with Bayesian tools. We show how, in contrast to the ABCD method, one can take advantage of understanding some properties of the different backgrounds and of having more than two independent observables to measure in each event. In addition, instead of regions defined through hard cuts, the Bayesian framework uses the information of continuous distribution to obtain soft-assignments of the events which are statistically more robust. To compare both methods we use a toy problem inspired by pp\to hh\to b\bar b b \bar b p p → h h → b b ‾ b b ‾ , selecting a reduced and simplified number of processes and analysing the flavor of the four jets and the invariant mass of the jet-pairs, modeled with simplified distributions. Taking advantage of all this information, and starting from a combination of biased and agnostic priors, leads us to a very good posterior once we use the Bayesian framework to exploit the data and the mutual information of the observables at the event-by-event level. We show how, in this simplified model, the Bayesian framework outperforms the ABCD method sensitivity in obtaining the signal fraction in scenarios with 1% and 0.5% true signal fractions in the dataset. We also show that the method is robust against the absence of signal. We discuss potential prospects for taking this Bayesian data-driven paradigm into more realistic scenarios.

Alvarez, Ezequiel↗
DOE OSTI2021

Machine Learning Based Software Package for Reproducible Data Analysis for Electron Microscopy

Advances in hardware and computation technologies are enabling large hyperspectral imaging during Electron Microscopy (EM), resulting in datasets being produced at rapidly increasing spatial and temporal resolutions. This presents exciting opportunities for microstructure analysis, but also poses great challenges in data analysis. Under this STTR program, QuesTek Innovations LLC, a leader in the field of integrated computational materials engineering (ICME), collaborated with Lawrence Livermore National Laboratory and Argonne National Laboratory. The team developed an open-source machine learning (ML) powered tool for EM data analysis of multiple systems and data types, and collected EM data for ML model development using the cutting-edge PicoProbe equipment at Argonne National Laboratory.

Lin, Yu↗
DOE OSTI2024

Residential HVAC Fault Data Collection Plan – Refrigerant Undercharge and Overcharge Faults

Heating, ventilation, and air-conditioning (HVAC) systems can develop faults due to poor installation practices or gradual wear and tear, leading to decreased HVAC system’s efficiency, compromised thermal comfort, and shortened equipment lifespan (EERE, 2018). Automated fault detection and diagnosis (AFDD) technologies offer a solution by identifying energy-wasting HVAC faults, such as inadequate indoor airflow and incorrect refrigerant charge, and guiding technicians to enhance system efficiency. In the realm of residential HVAC, AFDD can be implemented through various fault detection and diagnosis capabilities, sensor configurations, and target applications. These technologies typically fall into three categories: smart diagnostic tools, original equipment manufacturer (OEM)-embedded tools, and add-on tools. Smart diagnostic tools employ temporarily installed sensors to directly measure HVAC system characteristics, while OEM-embedded tools utilize factory-installed sensors to identify faults or assess system performance. However, both these types of AFDD technologies are often only accessible for high-end HVAC equipment or require additional sensor installation by qualified technicians, resulting in high investment costs and limited applicability for low-income residential buildings. On the other hand, add-on tools rely solely on data from smart thermostats and meters to detect faults by continuously analyzing equipment runtime or energy usage. As smart thermostat and meter costs decrease and their prevalence increases, these tools can be readily deployed in low-income residential buildings. However, they possess limited capabilities as they rely solely on basic trend analysis. Enhancing such tools with advanced machine learning algorithms can significantly improve their effectiveness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Global optimization of multicomponent oxide catalysts for OER/ORR

This award allowed Massachusetts Institute of Technology to demonstrate a number of key objectives. The focus of the project was on building a machine learning (ML) enhanced tools to accelerate the development of catalysts that promote the oxygen evolution reaction (OER) or the oxygen reduction reaction (ORR).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Physics-based modeling and data analytics [Slides]

This presentation contains a summary of ongoing work within the physics-based modeling and data analytics work package within the Nuclear Materials Discovery and Qualification initiative (NMDQi). Topics include work on MOOSE-based crystal plasticity, molecular dynamics modeling of recombination in metals and alloys, the MOOSE Stochastic Tools Module, and machine learning and atomistic modeling to predict thermo-kinetic properties of nuclear structural materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Machine Learning-Based Technique for Automated Sensor Characterization

The development of novel instrumentation requires an iterative cycle with three stages: design, prototyping, and testing. Recent advancements in simulation and nanofabrication techniques have significantly accelerated the design and prototyping phases. Nonetheless, detector characterization continues to be a major bottleneck in device development. During the testing phase, a significant time investment is required to characterize the device in different operating conditions and find optimal operating parameters. The total effort spent on characterization and parameter optimization can occupy a year or more of an expert s time. In this work, we present a novel technique for automated sensor calibration that aims to accelerate the testing stage of the development cycle. This technique leverages closed-loop Bayesian optimization (BO), using real-time measurements to guide parameter selection and identify optimal operating states. We demonstrate the method with a novel low-noise CCD, showing that the machine learning-driven tool can efficiently characterize and optimize operation of the sensor in a couple of days without supervision of a device expert.

Zepeda, Cuevas [Chicago U., KICP]↗
DOE OSTI2023

Structuring Nutrient Yields throughout Mississippi/Atchafalaya River Basin Using Machine Learning Approaches

To minimize the eutrophication pressure along the Gulf of Mexico or reduce the size of the hypoxic zone in the Gulf of Mexico, it is important to understand the underlying temporal and spatial variations and correlations in excess nutrient loads, which are strongly associated with the formation of hypoxia. This study’s objective was to reveal and visualize structures in high-dimensional datasets of nutrient yield distributions throughout the Mississippi/Atchafalaya River Basin (MARB). For this purpose, the annual mean nutrient concentrations were collected from thirty-three US Geological Survey (USGS) water stations scattered in the upper and lower MARB from 1996 to 2020. Eight surface water quality indicators were selected to make comparisons among water stations along the MARB over the past two decades. Principal component analysis (PCA) was used to comprehensively evaluate the nutrient yields across thirty-three USGS monitoring stations and identify the major contributing nutrient loads. The results showed that all samples could be analyzed using two main components, which accounted for 81.6% of the total variance. The PCA results showed that yields of orthophosphate (OP), silica (SI), nitrate–nitrites (NO 3 -NO 2 ), and total suspended sediment (TSS) are major contributors to nutrient yields. It also showed that land-planted crops, density of population, domestic and industrial discharges, and precipitation are fundamental causes of excess nutrient loads in MARB. These factors are of great significance for the excess nutrient load management and pollution control of the Mississippi River. It was found that the average nutrient yields were stable within the sub-MARB area, but the large nitrogen yields in the upper MARB and the large phosphorus yields in the lower MARB were of great concern. t-distributed stochastic neighbor embedding (t-SNE) revealed interesting nonlinear and local structures in nutrient yield distributions. Clustering analysis (CA) showed the detailed development of similarities in the nutrient yield distribution. Moreover, PCA, t-SNE, and CA showed consistent clustering results. This study demonstrated that the integration of dimension reduction techniques, PCA, and t-SNE with CA techniques in machine learning are effective tools for the visualization of the structures of the correlations in high-dimensional datasets of nutrient yields and provide a comprehensive understanding of the correlations in the distributions of nutrient loads across the MARB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Automating Sensor Characterization with Bayesian Optimization

The development of novel instrumentation requires an iterative cycle with three stages: design, prototyping, and testing. Recent advancements in simulation and nanofabrication techniques have significantly accelerated the design and prototyping phases. Nonetheless, detector characterization continues to be a major bottleneck in device development. During the testing phase, a significant time investment is required to characterize the device in different operating conditions and find optimal operating parameters. The total effort spent on characterization and parameter optimization can occupy a year or more of an expert's time. In this work, we present a novel technique for automated sensor calibration that aims to accelerate the testing stage of the development cycle. This technique leverages closed-loop Bayesian optimization (BO), using real-time measurements to guide parameter selection and identify optimal operating states. We demonstrate the method with a novel low-noise CCD, showing that the machine learning-driven tool can efficiently characterize and optimize operation of the sensor in a couple of days without supervision of a device expert.

Cuevas-Zepeda, Julian [Chicago U., KICP; Chicago U↗
DOE OSTI2021

Application of Machine Learning Algorithms to Identify Problematic Nuclear Data

In this work we aim to show that Machine learning algorithms are promising tools for the identification of nuclear data that contribute to increased errors in transport simulations. We demonstrate this through an application of a machine learning algorithm (Random Forest) to the Whisper/MCNP6 criticality validation library to identify nuclear data that are associated with an increase of the bias (simulated - experimental $k_{eff}$) in the calculations. Specifically, the $k_{eff}$ sensitivity profiles (w.r.t. nuclear data) of 233 U solution benchmarks are used to predict the bias and Shapley Additive Explanations (SHAP) are used to explain how the sensitivities are related to the predicted bias. The SHAP values can be interpreted as sensitivity coefficients of the machine learning model to the $k_{eff}$ sensitivities which are used to make predictions of bias. Using the SHAP values we can identify specific subsets of nuclear data which have the highest probability of influencing bias. We demonstrate the utility of this method by showing how SHAP values were used to identify an inconsistency in the 19 F inelastic scattering nuclear data. The methodology presented here is not limited to transport problems and can be applied to other simulations if there are experimental measurements to compare against, simulations of those experimental measurements, and the ability to calculate sensitivities of the model output with respect to the data inputs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Inorganic Hydrogeochemistry in the 21st Century

Abstract Chemical and isotopic processes occur in every segment of the hydrological cycle. Hydrogeochemistry—the subdiscipline that studies these processes—has seen a transformation from “witch's brew” to credible science since 2000. Going forward, hydrogeochemical research and applications are critical to meeting urgent societal needs of climate change mitigation and clean energy, such as (1) removing CO 2 from the atmosphere and storing gigatons of CO 2 in soils and aquifers to achieve net‐zero emissions, (2) securing critical minerals in support of the transition from fossil fuels to renewable energies, and (3) protecting water resources by adapting to a warming climate. In the last two decades, we have seen extensive activity and progress in four research areas of hydrogeochemistry related to water‐rock interactions: arsenic contamination of groundwater; the use of isotopic and chemical tracers to quantify groundwater recharge and submarine groundwater discharge; the kinetics of chemical reactions and the mineral‐water interface's control of contaminant fate and transport; and the transformation of geochemical modeling from an expert‐only exercise to a widely accessible tool. In the future, embracing technological advances in machine learning, cyberinfrastructure, and isotope analytical tools will allow breakthrough research and expand the role of hydrogeochemistry in meeting society's needs for climate change mitigation and the transition from fossil fuels to renewable energies.

Zhu, Chen (ORCID:0000000153746787)↗