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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗
DOE OSTI2024

Probabilistic neural networks for improved analyses with phenomenological R -matrix

Here we present a method for measurement analyses based on probabilistic deep neural networks that provide several advantages over conventional analyses with phenomenological models. These include predicting physical quantities directly from data, the rapid generation of statistically robust uncertainties, and the ability to bypass some parameters that may induce ambiguities and complications in data analysis. As deep learning methods make predictions through “black boxes,” the uncertainty quantification is typically challenging. We use a probabilistic framework that provides thorough uncertainty quantification and is straightforward to follow in practice. With the network architecture based on the Transformer, we demonstrate the current method for predicting nuclear resonance parameters from scattering data using the phenomenological R-matrix model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Modeling stochastic fluctuations in relativistic kinetic theory

Using the information current, we develop a Lorentz-covariant framework for modeling equilibrium fluctuations in relativistic kinetic theory in the grand-canonical ensemble. The resulting stochastic theory is proven to be causal and covariantly stable, and its predictions do not depend on the choice of spacetime foliation used to define the grand-canonical probabilities. As expected, in a box containing N > 5 particles, Boltzmann’s molecular chaos postulate is broken with (almost exact) probability N -1/2 , leading to a breakdown of the Boltzmann equation in small systems. Here, we also verify that, in ultrarelativistic gases, transient hydrodynamics already accounts for at least 80% of the equilibrium fluctuations of the stress-energy tensor at a given time. Finally, we compute the correlators at nonequal times for two selected collision kernels: that of a chemically active diluted solution, and that of ultrarelativistic scalar particles self-interacting via a quartic potential. For the former, we compute the density-density correlators analytically in real space, and dehydrodynamization of the stochastic theory is proven to occur whenever the mean free path diverges at high energy.

Astronomy & Astrophysics↗
DOE OSTI2024

Systematic improvement of x -dependent unpolarized nucleon generalized parton distributions in lattice-QCD calculation

We present a first study of the effects of renormalization-group resummation (RGR) and leading-renormalon resummation (LRR) on the systematic errors of the unpolarized isovector nucleon generalized parton distribution in the framework of large-momentum effective theory. This work is done using lattice gauge ensembles generated by the MILC Collaboration, consisting of 2 + 1 + 1 flavors of highly improved staggered quarks with a physical pion mass at lattice spacing a ≈ 0.09 fm and a box width L ≈ 5.76 fm . We present results for the nucleon H and E generalized parton distributions (GPDs) with average boost momentum P z ≈ 2 GeV at momentum transfers Q 2 = [ 0 , 0.97 ] GeV 2 at skewness ξ = 0 as well as Q 2 ∈ 0.23 GeV 2 at ξ = 0.1 , renormalized in the modified minimal subtraction ( MS ¯ ) scheme at scale μ = 2.0 GeV , with two- and one-loop matching, respectively. We demonstrate that the simultaneous application of RGR and LRR significantly reduces the systematic errors in renormalized matrix elements and distributions for both the zero and nonzero skewness GPDs, and that it is necessary to include both RGR and LRR at higher orders in the matching and renormalization processes. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

Applications of the Landau bootstrap

We advocate a strategy of bootstrapping Feynman integrals from just knowledge of their singular behavior. This approach is complementary to other bootstrap programs, which exploit nonperturbative constraints such as unitarity, or amplitude-level constraints such as gauge invariance. We begin by studying where a Feynman integral can become singular, and the behavior it exhibits near these singularities. We then characterize the space of functions that we expect the integral to evaluate to, in order to formulate an appropriate ansatz. Finally, we derive constraints on where each singularity can appear in this ansatz, and use information about the expansion of the integral around singular points in order to determine the value of all remaining free coefficients. Throughout, we highlight how constraints that have previously only been derived for integrals with generic masses can be extended to integrals involving particles of equal or vanishing mass. We illustrate the effectiveness of this approach by bootstrapping a number of examples, including the four-point double box with a massive internal loop. Published by the American Physical Society 2025

Hannesdottir, Holmfridur S. (ORCID:000000025440208↗
DOE OSTI2024

RMCProfile7 : reverse Monte Carlo for multiphase systems

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

Chemistry↗
DOE OSTI2025

Optimization-Based Data-Driven Approach for Detecting Fault Location in Power Systems

In grids with large penetration of converterinterfaced resources (CIRs), measurements of voltage, current, and line parameters can fluctuate significantly during fault conditions. These fluctuations, combined with complex network topologies and extensive system branching, make accurate fault location challenging. Faults, such as short circuits, can cause prolonged outages with serious socio-economic impacts, highlighting the need for rapid fault identification to minimize downtime. However, current fault detection methods—such as relays and digital fault recorders—often relay information too slowly, impeding swift corrective action. Given the limited availability of high-resolution phasor measurement units, this paper introduces an optimization-based observer to estimate fault locations, grid line parameters, and voltages using local CIR measurements. To preserve the confidentiality of CIRs and enhance estimation accuracy, this study uses a black-box model of CIRs. This bottom-up, event-driven approach can enhances protection and control systems through optimized and real-time fault detection. Simulation results show that the optimization-based data-driven observer can accurately detect fault locations and estimate grid states and parameters, providing valuable insights for utilities and operators in grid applications.

Subedi, Sunil [ORNL] (ORCID:000000034069090X)↗
DOE OSTI2025

Unsupervised anomaly clustering via offset alignment in multivariate grid sensing data

Modern industries increasingly rely on multi-sensor technologies to acquire complex, high-dimensional data streams, enabling advanced monitoring and control systems. One critical application is online anomaly detection in electrical smart grids, where multivariate and multimodal sensing technologies play a vital role. However, detecting anomalies in such time-series data is challenging due to their inherent temporal dependencies and stochastic behavior. Traditional approaches based on supervised and semi-supervised learning methods depend on labeled datasets, which are often unavailable in real-world scenarios. While unsupervised methods have emerged as promising alternatives, these methods are highly susceptible to noise and outliers commonly present in sensing applications. Furthermore, deep learning-based anomaly detection methods, despite their performance, are often criticized for their black-box nature, limiting their applicability in safety-critical and online environments where interpretability and explainability are paramount. In this work, we propose an unsupervised anomaly clustering method leveraging a cyclic alignment-based offset detection algorithm for multivariate time-series signals. The proposed method is applied to multivariate data collected from vibrational, voltage, and magnetic field sensors deployed in a local grid substation. Our results demonstrate the robustness of the algorithm in accurately clustering various anomalies/events across different sensing modalities. Additionally, we compare the effectiveness of the proposed approach against a simple pattern-based anomaly detection method, which performs well for univariate data but fails to generalize to multivariate and multimodal time-series data.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗
DOE OSTI2024

DC Microgrid Reliability Enhancement with Adaptive Converter Thermal Management

Due to the different device selections, aging levels, and thermal dissipation performance, some converters may take additional thermal stress on switching devices than others in paralleled converter systems, which will reduce system reliability. To address this problem, this paper proposes a power-sharing strategy with adaptive thermal management. First, the temperature-based power loss model and electrical-thermal model are established. Based on that, a high-accuracy IGBT junction temperature estimate considering the power loss-temperature coupling can be achieved. Further, the thermal-sharing for all the switching devices in paralleled converters can be achieved with the proposed adaptive thermal management strategy. The proposed strategy can change the power-sharing ratio adaptively according to the system operation conditions, which will contribute to the system reliability enhancement. The effectiveness of the proposed strategy is verified through PLECS thermal simulation and joint real-time simulation with Dspace and RT-box.

DC microgrid↗
DOE OSTI2024

Automatic Loss Factor Modeling and Attribution on Unlabeled PV Energy Data

We present a novel approach for modeling the loss factors of photovoltaic power generation systems (PV systems). This method is a white-box machine learning model built on convex optimization that is fast, interpretable, and auditable. It takes as an input the measured daily energy produced by the system, over a multi-year period, and returns a multiplicative decomposition model of the daily energy signal and full attribution of the total energy loss to each feature. The methods section of this paper has two major components: (1) the description of the signal decomposition (SD) model, expressed in the SD framework, and (2) the attribution of total energy losses via Shapley values. We validate the method on synthetic and open-source data sets and compare to similar methods from the literature.

artificial intelligence↗
DOE OSTI2025

Visualization of Noisy and Less Noisy Computational Basis States in Quantum Computing

Quantum computing technology holds substantial promise as a reliable computational paradigm. However, current noisy intermediate scale quantum (NISQ) systems, are significantly impacted by noise originating from hardware inconsistencies. This noise causes errors and lowers output fidelity. So we must find which basis states cause errors. However, there are two main challenges in analyzing noise corresponding to basis states. First, the noise distribution data is high dimensional in nature, thereby making its analysis challenging. Second, although functional box plots have been used in the state of the art research to understand such a high dimensional data, they suffer from clutter and occlusion issues because of overplotting. In this study, we introduce an innovative visualization pipeline to address the aforementioned challenges to provide a clear depiction of noisy and less-noisy basis states. Specifically, our proposed visualization pipeline comprises three stages namely, low dimensional embedding, clustering, and violin plot visualization, to reduce visual clutter and effectively analyze high-dimensional noise distribution data. Our analysis uses quantum machine learning (QML) circuits as case study for drawing a distinction between noisy and less noisy basis states.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2025

Crack Identification and Characterization in Deformed Nb3Sn Rutherford Cable Stacks Using Machine Learning

An investigation of instance segmentation of cracks in Nb3Sn 4-stack 40-strand Rutherford cables using machine learning is presented. Three samples were uniaxially and biaxially loaded before metallographic inspections were performed. The Mask R-CNN model was used in the Detectron2 framework with pre-trained weights but fine-tuned to detect and segment cracks. The model detected cracks with bounding box and mask average precisions (AP) of 42.8 and 27.9, respectively, and was used for instance segmentation of all cracks in the three samples. More cracks were found in the sample pre-loaded along the z-axis (i.e., along the cable length). Pre-loading along the x-axis (i.e., on the cables edges) reduced the number of cracks and changed the crack orientation distribution, away from being highly aligned with the y-axis (i.e., normal to the cables broad faces), i.e., the direction with the highest applied load. Fine-tuning of the Segment Anything Model (SAM) was also studied but performed poorly without human-provided prompts. However, the zero-shot capability of SAM showed high promises to accelerate the image annotation process for applications beyond this study.

Croteau, Jean-Francois↗
DOE OSTI2025

Mechanical Design of the PIP-II ORBUMP Pulsed Dipole Magnet

The Proton Improvement Plan II (PIP-II) project is a vital upgrade to the Fermilab accelerator complex. The magnet pulse rate of the PIP-II Injection system requires an increase from the current rate of 15 Hz to 20 Hz as well as a roughly 30% increase in the magnetic field of the new Orbital Bump (ORBUMP) pulsed dipole magnets in the Booster. Here, the ORBUMP magnet mechanical design is presented in this paper. The ORBUMP magnet is secured in a vacuum box and the core is made up of 0.127 mm thick, low carbon steel laminations with a C-5 inorganic magnesium phosphate coating. The core is clamped using external tie bars welded to the core end plates. ANSYS Finite Element Analysis (FEA) was used to evaluate the clamping design to minimize the deflection of the core post welding of the tie bars. The water-cooled, single turn coil, which shapes the magnetic field by acting as the pole tips, is critical for the integrated field homogeneity. The coil manufacturing tolerances and fabrication techniques were evaluated to ensure the magnetic properties of the magnet could be obtained. The coil is electrically isolated from the core using virgin Polyether ether ketone (PEEK) insulating material in the gap. An investigation into the high voltage performance of the virgin PEEK insulator was conducted via partial discharge testing using a 1:1 scale sample.

Karas, D. [Fermi National Accelerator Laboratory (↗
DOE OSTI2025

Improved Gas Plume Identification Using Nearest Neighbor Methods for Background Estimation

Longwave infrared (LWIR) hyperspectral imaging (HSI) can be used for many tasks in remote sensing, including detecting and identifying effluent gases by LWIR sensors on airborne platforms. Identification is used after detection to increase confidence in weakly detected plumes, reduce false positives from detection, and distinguish between similar and confounding material signatures. Background estimation is an important step used to reveal the unique spectral characteristics of the detected gas, allowing the identification model to determine what the gas is specifically. The importance of proper background estimation increases when dealing with weak signals, large libraries of gases of interest, and uncommon or heterogeneous backgrounds. In this article, we propose two methods for background estimation: a novel k-nearest segments (KNS) algorithm and the standard k-nearest neighbors (KNN) algorithm. We test our methods and three existing background estimation methods for comparison against global background estimation to determine which performs best at estimating the true background radiance under a plume and for increasing identification confidence using a neural network classification model. We compare the different methods using 640 simulated weak plumes in an urban environment. For identification, our KNS algorithm improves median neural network identification confidence by 53.2%. For background radiance estimation, the KNN algorithm provides a median of 49 times less RMSE than global background estimation. Furthermore, KNN is the easiest method to tune for different plumes, making it an excellent “out of the box” background estimator.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Selecting Critical Scenarios of DER Adoption in Distribution Grids Using Bayesian Optimization

We develop a new methodology to select scenarios of DER adoption most critical for distribution grids. Anticipating risks of future voltage and line flow violations due to additional PV adopters is central for utility investment planning but continues to rely on deterministic or ad hoc scenario selection. We propose a highly efficient search framework based on multi-objective Bayesian Optimization. We treat underlying grid stress metrics as computationally expensive black-box functions, approximated via Gaussian Process surrogates and design an acquisition function based on probability of scenarios being Pareto-critical across a collection of line- and bus-based violation objectives. Our approach provides a statistical guarantee and offers an order of magnitude speed-up relative to a conservative exhaustive search. Case studies on realistic feeders with 200-400 buses demonstrate the effectiveness and accuracy of our approach.

Mulkin, Olivier↗
DOE OSTI2024

“Understanding Robustness Lottery”: A Geometric Visual Comparative Analysis of Neural Network Pruning Approaches

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks are very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but our understanding of the pruning process remains limited due to the black-box nature of a neural network model. Empirical studies show that some heuristics improve performance whereas others can make models more brittle. Here, this work aims to shed light on how different pruning methods alter the network’s internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We evaluated a set of critical geometric concepts decomposed from the commonly adopted classification loss and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for an in-depth comparison of pruning methods and a comprehensive understanding of how the model responds to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundancy in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption.

Li, Zhimin [Univ. of Utah, Salt Lake City, UT (Uni↗
DOE OSTI2025

ReVise: A Human-AI Interface for Incremental Algorithmic Recourse

The recent adoption of artificial intelligence in socio-technical systems raises concerns about the black-box nature of the resulting decisions in fields such as hiring, finance, admissions, etc. If data subjects—such as job applicants, loan applicants, and students—receive an unfavorable outcome, they may be interested in algorithmic recourse, which involves updating certain features to yield a more favorable result when re-evaluated by algorithmic decision-making. Unfortunately, when individuals do not fully understand the incremental steps needed to change their circumstances, they risk following misguided paths that can lead to significant, long-term adverse consequences. Existing recourse approaches focus exclusively on the final recourse goal but neglect the possible incremental steps to reach the goal with real-life constraints, user preferences, and model artifacts. To address this gap, we formulate a visual analytic workflow for incremental recourse planning in collaboration with AI/ML experts and contribute an interactive visualization interface that helps data subjects efficiently navigate the recourse alternatives and make an informed decision. We also present one of the many usage scenarios, developed during exploratory feedback sessions with twelve graduate students using a real-world dataset, which demonstrates that our approach can be instrumental for data subjects in choosing a suitable recourse path.

algorithmic recourse↗
DOE OSTI2024

Establishing reference ranges for circulating biomarkers of drug‐induced liver injury in healthy human volunteers 1

Aims The potential of mechanistic biomarkers to improve prediction of drug‐induced liver injury (DILI) and hepatic regeneration is widely acknowledged. We sought to determine reference intervals for new biomarkers of DILI and regeneration, as well as to characterize their natural variability and impact of diurnal variation. Methods Serum samples from 227 healthy volunteers were recruited as part of a cross‐sectional study; of these, 25 subjects had weekly serial sampling over 3 weeks, while 23 had intensive blood sampling over a 24h period. Alanine aminotransferase (ALT), MicroRNA‐122 (miR‐122), High Mobility Group Box‐1 (HMGB1), total Keratin‐18 (K18), caspase‐cleaved Keratin‐18 (ccK18), Glutamate Dehydrogenase (GLDH) and Macrophage Colony‐Stimulating Factor‐1 (CSF‐1) were assayed. Results Reference intervals were established for each biomarker based on the 97.5% quantile (90% CI) following the assessment of fixed effects in univariate and multivariable models. Intra‐individual variability was found to be non‐significant, and there was no significant impact of diurnal variation. Conclusion Reference intervals for novel DILI biomarkers have been described. An upper limit of a reference range might represent the most appropriate mechanism to utilize these data. These data can now be used to interpret data from exploratory clinical DILI studies and to assist their further qualification as required by regulatory authorities.

Jorgensen, Andrea L. [Department of Health Data Sc↗