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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Root Cause Analysis of Degradation in Protonic Ceramic Electrochemical Cell with Interfacial Electrical Sensors Using Data‐Driven Machine Learning

Abstract Protonic ceramic electrochemical cells (PCECs) offer promising paths for energy storage and conversion. Despite considerable achievements made, PCECs still face challenges such as physiochemical compatibility between componenets and suboptimal solid–solid contact at the interfaces between the electrolytes and electrodes. In this study, a novel approach is proposed that combines in situ electrochemical characterization of interfacial electrical sensor embedded PCECs and machine learning to quantify the contributions of different cell components to total degradation, as well as to predict the remaining useful life. The experimental results suggest that the overpotential induced by the oxygen electrode is 48% less than that of oxygen electrode/electrolyte interfacial contact for up to 1171 h. The data‐driven machine learning simulation predicts the RUL of up to 2132 h. The root cause of degradation is overpotential increase induced by oxygen electrode, which accounts for 82.9% of total cell degradation. The success of the failure diagnostic model is demonstrated by its consistency with degradation modes that do not manifest in electrolysis fade during early real operations. This synergistic approach provides valuable insights into practical failure diagnosis of PCECs and has the potential to revolutionize their development by enabling improved performance prediction and material selection for enhanced durability and efficiency.

25 ENERGY STORAGE↗
DOE OSTI2024

Unveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning

Abstract Ensuring the long-term chemical durability of glasses is critical for nuclear waste immobilization operations. Durable glasses usually undergo qualification for disposal based on their response to standardized tests such as the product consistency test or the vapor hydration test (VHT). The VHT uses elevated temperature and water vapor to accelerate glass alteration and the formation of secondary phases. Understanding the relationship between glass composition and VHT response is of fundamental and practical interest. However, this relationship is complex, non-linear, and sometimes fairly variable, posing challenges in identifying the distinct effect of individual oxides on VHT response. Here, we leverage a dataset comprising 654 Hanford low-activity waste (LAW) glasses across a wide compositional envelope and employ various machine learning techniques to explore this relationship. We find that Gaussian process regression (GPR), a nonparametric regression method, yields the highest predictive accuracy. By utilizing the trained model, we discern the influence of each oxide on the glasses’ VHT response. Moreover, we discuss the trade-off between underfitting and overfitting for extrapolating the material performance in the context of sparse and heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A spatial beam property analyzer based on dispersive crystal diffraction for low-emittance X-ray light sources

Abstract The advent of low-emittance synchrotron X-ray sources and free-electron lasers urges the development of novel diagnostic techniques for measuring and monitoring the spatial source properties, especially the source sizes. This work introduces an X-ray beam property analyzer based on a multi-crystal diffraction geometry, including a crystal-based monochromator and a Laue crystal in a dispersive setting to the monochromator. By measuring the flat beam and the transmitted beam profiles, the system can provide a simultaneous high-sensitivity characterization of the source size, divergence, position, and angle in the diffraction plane of the multi-crystal system. Detailed theoretical modeling predicts the system’s feasibility as a versatile characterization tool for monitoring the X-ray source and beam properties. The experimental validation was conducted at a bending magnet beamline at the Swiss Light Source by varying the machine parameters. A measurement sensitivity of less than 10% of a source size of around 12 µm is demonstrated. The proposed system offers a compact setup with simple X-ray optics and can also be utilized for monitoring the electron source.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

LandScan Global 30 Arcsecond Annual Global Gridded Population Datasets from 2000 to 2022

Abstract Oak Ridge National Laboratory (ORNL) annually develops the LandScan Global (LSG) dataset, a 30 arcsecond global gridded population dataset representing global ambient human population distribution. This multivariable dasymetric model disaggregates census counts within administrative boundaries using ancillary data. Each country’s distribution reflects cultural and socioeconomic patterns; manual validations yield a unique global dataset for assessing populations at risk. For over two decades, LSG has been a standard for estimating populations at risk, aiding U.S. federal government, academia and humanitarian organizations. During disasters such as the 2004 Indian Ocean tsunami and the 2010 Haiti earthquake and geopolitical crises such as the Syrian civil war and the 2022 Russian invasion of Ukraine, LSG supported scientific and operational communities in emergency response and recovery. In 2022, LSG datasets from 2000 onward were made publicly available through ORNL’s LandScan Portal. This data descriptor details our methodology and the application of geospatial science and machine learning to geographic and demographic data, highlighting uses in urban resiliency, emergency management, disaster response, and human health and security.

Science & Technology - Other Topics↗
DOE OSTI2022

Metagenomic features of bioburden serve as outcome indicators in combat extremity wounds

Abstract Battlefield injury management requires specialized care, and wound infection is a frequent complication. Challenges related to characterizing relevant pathogens further complicates treatment. Applying metagenomics to wounds offers a comprehensive path toward assessing microbial genomic fingerprints and could indicate prognostic variables for future decision support tools. Wound specimens from combat-injured U.S. service members, obtained during surgical debridements before delayed wound closure, were subjected to whole metagenome analysis and targeted enrichment of antimicrobial resistance genes. Results did not indicate a singular, common microbial metagenomic profile for wound failure, instead reflecting a complex microenvironment with varying bioburden diversity across outcomes. Genus-level Pseudomonas detection was associated with wound failure at all surgeries. A logistic regression model was fit to the presence and absence of antimicrobial resistance classes to assess associations with nosocomial pathogens. A. baumannii detection was associated with detection of genomic signatures for resistance to trimethoprim, aminoglycosides, bacitracin, and polymyxin. Machine learning classifiers were applied to identify wound and microbial variables associated with outcome. Feature importance rankings averaged across models indicated the variables with the largest effects on predicting wound outcome, including an increase in P. putida sequence reads. These results describe the microbial genomic determinants in combat wound bioburden and demonstrate metagenomic investigation as a comprehensive tool for providing information toward aiding treatment of combat-related injuries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Data-centric machine learning in quantum information science

Abstract We propose a series of data-centric heuristics for improving the performance of machine learning systems when applied to problems in quantum information science. In particular, we consider how systematic engineering of training sets can significantly enhance the accuracy of pre-trained neural networks used for quantum state reconstruction without altering the underlying architecture. We find that it is not always optimal to engineer training sets to exactly match the expected distribution of a target scenario, and instead, performance can be further improved by biasing the training set to be slightly more mixed than the target. This is due to the heterogeneity in the number of free variables required to describe states of different purity, and as a result, overall accuracy of the network improves when training sets of a fixed size focus on states with the least constrained free variables. For further clarity, we also include a ‘toy model’ demonstration of how spurious correlations can inadvertently enter synthetic data sets used for training, how the performance of systems trained with these correlations can degrade dramatically, and how the inclusion of even relatively few counterexamples can effectively remedy such problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Multimodal X-ray nano-spectromicroscopy analysis of chemically heterogeneous systems

Abstract Understanding the nanoscale chemical speciation of heterogeneous systems in their native environment is critical for several disciplines such as life and environmental sciences, biogeochemistry, and materials science. Synchrotron-based X-ray spectromicroscopy tools are widely used to understand the chemistry and morphology of complex material systems owing to their high penetration depth and sensitivity. The multidimensional (4D+) structure of spectromicroscopy data poses visualization and data-reduction challenges. This paper reports the strategies for the visualization and analysis of spectromicroscopy data. We created a new graphical user interface and data analysis platform named XMIDAS (X-ray multimodal image data analysis software) to visualize spectromicroscopy data from both image and spectrum representations. The interactive data analysis toolkit combined conventional analysis methods with well-established machine learning classification algorithms (e.g. nonnegative matrix factorization) for data reduction. The data visualization and analysis methodologies were then defined and optimized using a model particle aggregate with known chemical composition. Nanoprobe-based X-ray fluorescence (nano-XRF) and X-ray absorption near edge structure (nano-XANES) spectromicroscopy techniques were used to probe elemental and chemical state information of the aggregate sample. We illustrated the complete chemical speciation methodology of the model particle by using XMIDAS. Next, we demonstrated the application of this approach in detecting and characterizing nanoparticles associated with alveolar macrophages. Our multimodal approach combining nano-XRF, nano-XANES, and differential phase-contrast imaging efficiently visualizes the chemistry of localized nanostructure with the morphology. We believe that the optimized data-reduction strategies and tool development will facilitate the analysis of complex biological and environmental samples using X-ray spectromicroscopy techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Median bed-material sediment particle size across rivers in the contiguous US

Abstract. Bed-material sediment particle size data, particularly the median sediment particle size (D50), are critical for understanding and modeling riverine sediment transport. However, sediment particle size observations are primarily available at individual sites. Large-scale modeling and assessment of riverine sediment transport are limited by the lack of continuous regional maps of bed-material sediment particle size. We hence present a map of D50 over the contiguous US in a vector format that corresponds to approximately 2.7 million river segments (i.e., flowlines) in the National Hydrography Dataset Plus (NHDPlus) dataset. We develop the map in four steps: (1) collect and process the observed D50 data from 2577 U.S. Geological Survey stations or U.S. Army Corps of Engineers sampling locations; (2) collocate these data with the NHDPlus flowlines based on their geographic locations, resulting in 1691 flowlines with collocated D50 values; (3) develop a predictive model using the eXtreme Gradient Boosting (XGBoost) machine learning method based on the observed D50 data and the corresponding climate, hydrology, geology, and other attributes retrieved from the NHDPlus dataset; and (4) estimate the D50 values for flowlines without observations using the XGBoost predictive model. We expect this map to be useful for various purposes, such as research in large-scale river sediment transport using model- and data-driven approaches, teaching environmental and earth system sciences, planning and managing floodplain zones, etc. The map is available at https://doi.org/10.5281/zenodo.4921987 (Li et al., 2021a).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Illumination of Thunderclouds by Lightning: 3. Retrieving Optical Source Altitude

Abstract Optical space‐based lightning sensors such as the Geostationary Lightning Mapper (GLM) detect and geolocate lightning by recording rapid changes in cloud top illumination. While lightning locations can be determined to within a pixel on the GLM imaging array, these instruments are not individually able to natively report lightning altitude. It has previously been shown that thunderclouds are illuminated differently based on the altitude of the optical source. In this study, we examine how altitude information can be extracted from the spatial distributions of GLM energy recorded from each optical pulse. We match GLM “groups” with Lightning Mapping Array (LMA) source data that accurately report the 3‐D positions of coincident Radio‐Frequency (RF) emitters. We then use machine learning methods to predict the mean LMA source altitudes matched to GLM groups using metrics from the optical data that describe the amplitude, breadth, and texture of the group spatial energy distribution. The resulting model can predict the LMA mean source altitude from GLM group data with a median absolute error of <1.5 km, which is sufficient to determine the location of the charge layer where the optical energy originated. This model is able to capture changes to the source altitude distribution in response to convective processes in the thunderstorm, and the GLM predictions can reveal the vertical structure of individual flashes ‐ enabling 3‐D flash geolocation with GLM for the first time. Future work will account for differences in thunderstorm charge/precipitation structures and viewing angle across the GLM Field of View.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Efficient prediction of attosecond two-colour pulses from an X-ray free-electron laser with machine learning

Abstract X-ray free-electron lasers are sources of coherent, high-intensity X-rays with numerous applications in ultra-fast measurements and dynamic structural imaging. Due to the stochastic nature of the self-amplified spontaneous emission process and the difficulty in controlling injection of electrons, output pulses exhibit significant noise and limited temporal coherence. Standard measurement techniques used for characterizing two-coloured X-ray pulses are challenging, as they are either invasive or diagnostically expensive. In this work, we employ machine learning methods such as neural networks and decision trees to predict the central photon energies of pairs of attosecond fundamental and second harmonic pulses using parameters that are easily recorded at the high-repetition rate of a single shot. Using real experimental data, we apply a detailed feature analysis on the input parameters while optimizing the training time of the machine learning methods. Our predictive models are able to make predictions of central photon energy for one of the pulses without measuring the other pulse, thereby leveraging the use of the spectrometer without having to extend its detection window. We anticipate applications in X-ray spectroscopy using XFELs, such as in time-resolved X-ray absorption and photoemission spectroscopy, where improved measurement of input spectra will lead to better experimental outcomes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Exploring the dependence of gas cooling and heating functions on the incident radiation field with machine learning

ABSTRACT Gas cooling and heating functions play a crucial role in galaxy formation. But, it is computationally expensive to exactly compute these functions in the presence of an incident radiation field. These computations can be greatly sped up by using interpolation tables of pre-computed values, at the expense of making significant and sometimes even unjustified approximations. Here, we explore the capacity of machine learning to approximate cooling and heating functions with a generalized radiation field. Specifically, we use the machine learning algorithm XGBoost to predict cooling and heating functions calculated with the photoionization code cloudy at fixed metallicity, using different combinations of photoionization rates as features. We perform a constrained quadratic fit in metallicity to enable a fair comparison with traditional interpolation methods at arbitrary metallicity. We consider the relative importance of various photoionization rates through both a principal component analysis (PCA) and calculation of SHapley Additive exPlanation (shap) values for our XGBoost models. We use feature importance information to select different subsets of rates to use in model training. Our XGBoost models outperform a traditional interpolation approach at each fixed metallicity, regardless of feature selection. At arbitrary metallicity, we are able to reduce the frequency of the largest cooling and heating function errors compared to an interpolation table. We find that the primary bottleneck to increasing accuracy lies in accurately capturing the metallicity dependence. This study demonstrates the potential of machine learning methods such as XGBoost to capture the non-linear behaviour of cooling and heating functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Deep learning-based spatiotemporal multi-event reconstruction for delay line detectors

Abstract Accurate observation of two or more particles within a very narrow time window has always been a challenge in modern physics. It creates the possibility of correlation experiments, such as the ground-breaking Hanbury Brown–Twiss experiment, leading to new physical insights. For low-energy electrons, one possibility is to use a Microchannel plate with subsequent delay lines for the readout of the incident particle hits, a setup called a Delay Line Detector. The spatial and temporal coordinates of more than one particle can be fully reconstructed outside a region called the dead radius. For interesting events, where two electrons are close in space and time, the determination of the individual positions of the electrons requires elaborate peak finding algorithms. While classical methods work well with single particle hits, they fail to identify and reconstruct events caused by multiple nearby particles. To address this challenge, we present a new spatiotemporal machine learning model to identify and reconstruct the position and time of such multi-hit particle signals. This model achieves a much better resolution for nearby particle hits compared to the classical approach, removing some of the artifacts and reducing the dead radius a factor of eight. We show that machine learning models can be effective in improving the spatiotemporal performance of delay line detectors.

Computer Science↗
DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗
DOE OSTI2024

Active causal learning for decoding chemical complexities with targeted interventions

Abstract Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have become standard for predictions, but they face challenges when applied across different datasets due to reliance on correlations between molecular representation and target properties. These approaches typically depend on large datasets to capture the diversity within the chemical space, facilitating a more accurate approximation, interpolation, or extrapolation of the chemical behavior of molecules. In our research, we introduce an active learning approach that discerns underlying cause-effect relationships through strategic sampling with the use of a graph loss function. This method identifies the smallest subset of the dataset capable of encoding the most information representative of a much larger chemical space. The identified causal relations are then leveraged to conduct systematic interventions, optimizing the design task within a chemical space that the models have not encountered previously. While our implementation focused on the QM9 quantum-chemical dataset for a specific design task—finding molecules with a large dipole moment—our active causal learning approach, driven by intelligent sampling and interventions, holds potential for broader applications in molecular, materials design and discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The Andromeda gamma-ray excess: background systematics of the millisecond pulsars and dark matter interpretations

ABSTRACT Since the discovery of an excess in gamma rays in the direction of M31, its cause has been unclear. Published interpretations focus on dark matter or stellar related origins. Studies of a similar excess in the Milky Way centre motivate a correlation of the spatial morphology of the signal with the distribution of stellar mass in M31. However, a robust determination of the best theory for the observed excess emission is challenging due to uncertainties in the astrophysical gamma-ray foreground model. We perform a spectro-morphological analysis of the M31 gamma-ray excess using state-of-the-art templates for the distribution of stellar mass in M31 and novel astrophysical foreground models for its sky region. We construct maps for the old stellar populations of M31 based on data from the PAndAS survey and carefully remove the foreground stars. We also produce improved astrophysical foreground models via novel image inpainting techniques based on machine learning methods. Our stellar maps, mimicking the location of a population of millisecond pulsars in the bulge of M31, reach a 5.4σ significance, making them as strongly favoured as the simple phenomenological models usually considered in the literature, e.g. disc-like templates. This detection is robust to generous variations of the astrophysical foreground model. Once the stellar templates are included in the astrophysical model, we show that the dark matter annihilation interpretation of the signal is unwarranted. We demonstrate that about one million unresolved millisecond pulsars naturally explain the observed gamma-ray luminosity per stellar mass, energy spectrum, and stellar bulge-to-disc flux ratio.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking machine learning interatomic potentials via phonon anharmonicity

Abstract Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, machine learning interatomic potentials (MLIPs) can accurately reproduce first-principles data at a cost similar to that of conventional interatomic potential approaches. While MLIPs have been extensively tested across various classes of materials and molecules, a clear characterization of the anharmonic terms encoded in the MLIPs is lacking. Here, we benchmark popular MLIPs using the anharmonic vibrational Hamiltonian of ThO 2 in the fluorite crystal structure, which was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative methods. The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation potentials, artificial neural networks (ANN), and graph neural networks (GNN). The results were assessed by directly comparing phonons and their interactions, as well as phonon linewidths, phonon lineshifts, and thermal conductivity. The models were also trained on a DFT MD dataset, demonstrating good agreement up to fifth-order for the ANN and GNN. Our analysis demonstrates that MLIPs have great potential for accurately characterizing anharmonicity in materials systems at a fraction of the cost of conventional first principles-based approaches.

interatomic potentials↗
DOE OSTI2024

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗