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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Navigating Uncertainty: Challenges in Visualizing Ensemble Data and Surrogate Models for Decision Systems

Uncertainty visualization plays a critical role in transforming ensemble simulation data into actionable insights by effectively communicating various dimensions of uncertainty within a system. The emergence of artificial intelligence-driven surrogate models trained on multirun ensemble data offers a transformative opportunity to replace computationally intensive simulations with fast estimates, enabling users to explore data spaces with unprecedented depth and interactivity. However, integrating ensemble data and surrogate models into decision-making workflows and tools introduces novel challenges for uncertainty visualization. These include reconciling and clearly communicating the unique uncertainties associated with ensembles and their surrogate model estimates, and leveraging these approximations to inform actionable decisions. This work explores these challenges in the context of high-dimensional data visualization, bridging discrete datasets with their continuous representations and addressing the complexities of systems that support iterative navigation between input and output spaces. We evaluate the role of uncertainty visualization in fostering intuitive, actionable interactions and identify critical hurdles in advancing this frontier of computational simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dynamics-based halo model for large scale structure

Accurate modeling of the one-to-two halo transition has long been difficult to achieve. Here, we demonstrate that physically motivated halo definitions that respect the bimodal phase-space distribution of dark matter particles near halos resolves this difficulty. Specifically, the two phase-space components are overlapping and correspond to (1) particles orbiting the halo and (2) particles infalling into the halo for the first time. Motivated by this decomposition, García et al. [Mon. Not. R. Astron. Soc. 521, 2464 (2023)] advocated for defining halos as the collection of particles orbiting their self-generated potential. This definition identifies the traditional one-halo term of the halo-mass correlation function with the distribution of orbiting particles around a halo, while the two-halo term governs the distribution of infalling particles. We use dark matter simulations to demonstrate that the distribution of orbiting particles is finite and can be characterized by a single physical scale 𝑟 h , which we refer to as the halo radius. The two-halo term is described using a simple yet accurate empirical model based on the Zel’dovich correlation function. We further demonstrate that the halo radius imprints itself on the distribution of infalling particles at small scales. Our final model for the halo-mass correlation function is accurate at the ≈ 2% level for 𝑟∈ [0.1, 50] ℎ −1 Mpc. The Fourier transform of our best-fit model describes the halo-mass power spectrum with comparable accuracy for 𝑘 ∈ [0.06, 6.0] ℎ Mpc −1 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

DOLCE: A Model-Based Probabilistic Diffusion Framework for Limited-Angle CT Reconstruction

Limited-Angle Computed Tomography (LACT) is a non-destructive evaluation technique used in a variety of applications ranging from security to medicine. The limited angle coverage in LACT is often a dominant source of severe artifacts in the reconstructed images, making it a challenging inverse problem. We present DOLCE, a new deep model-based framework for LACT that uses a conditional diffusion model as an image prior. Diffusion models are a recent class of deep generative models that are relatively easy to train due to their implementation as image denoisers. DOLCE can form high-quality images from severely under-sampled data by integrating data-consistency updates with the sampling updates of a diffusion model, which is conditioned on the transformed limited-angle data. We show through extensive experimentation on several challenging real LACT datasets that, the same pre-trained DOLCE model achieves the SOTA performance on drastically different types of images. Additionally, we show that, unlike standard LACT reconstruction methods, DOLCE naturally enables the quantification of the reconstruction uncertainty by generating multiple samples consistent with the measured data.

Kim, Hyojin↗
NASA NTRS2015

Trending in Probability of Collision Measurements via a Bayesian Zero-Inflated Beta Mixed Model

We investigate the performance of a generalized linear mixed model in predicting the Probabilities of Collision (Pc) for conjunction events. Specifically, we apply this model to the log(sub 10) transformation of these probabilities and argue that this transformation yields values that can be considered bounded in practice. Additionally, this bounded random variable, after scaling, is zero-inflated. Consequently, we model these values using the zero-inflated Beta distribution, and utilize the Bayesian paradigm and the mixed model framework to borrow information from past and current events. This provides a natural way to model the data and provides a basis for answering questions of interest, such as what is the likelihood of observing a probability of collision equal to the effective value of zero on a subsequent observation.

Conjuction Assessment↗
DOE OSTI2026

The evolution of coal porosity during pyrolysis

Gasification of coal, municipal waste, or other organic materials is a potential hydrogen source that entails complex thermal decomposition and transport processes. This study provides a multiscale analysis of these processes for sub-bituminous (Usibelli, Healy, Alaska) and lignite (Center, North Dakota) coals and provides data useful for process design. The chemistry, mineralogy, and pore structures of pyrolyzed coal and their evolution with thermal decomposition are discussed. Samples pyrolyzed at 200–1000 °C were analyzed by small-angle neutron scattering; ultra-small, small-, and wide-angle X-ray scattering; and other complementary techniques. Scanning electron microscopy showed new pores in the high-temperature-pyrolyzed material. Upon heating, the coals became progressively denser, and the concentration of hydrogen decreased. Changes in pore volume fell into three temperature ranges: an initial, low-temperature range that, for the Usibelli coal, involved an increase in overall porosity; a mid-temperature range associated with pore volume loss; and a high-temperature range associated with significant porosity increase and char formation. This transformation was paralleled by changes in fractal dimension and correlation length. The higher the pyrolysis temperature the greater the small-pore-volume fraction and overall surface area became. Pyrolysis increased the lateral size of coal crystallites, decreased the amorphous fraction, and increased the aromatics fraction and overall coal rank. Comparisons of neutron and X-ray scattering data and subsequent water uptake studies showed that pre-dried coals can re-hydrate relatively rapidly upon exposure to air, which can significantly affect the porosity calculated from small-angle-scattering data. Fits to the cumulative porosity curves provide a method for modeling the physical and chemical transformation of hydrogen-containing feedstock during gasification.

Anovitz, Lawrence {Larry} [ORNL] (ORCID:0000000226↗
NASA NTRS2021

Tropical Cyclones in Global Storm-Resolving Models

Recent progress in computing and model development has initiated the era of global storm-resolving modeling, and with it the potential to transform weather and climate prediction. Within the general theme of vetting this new class of models, the present study evaluates nine global-storm resolving models in their ability to simulate tropical cyclones (TCs). Results indicate that, broadly speaking, the models produce realistic TCs and remove longstanding issues known from global models such as the deficiency in accurately simulating TC intensity. However, TCs are strongly affected by model formulation, and all models suffer from unique biases regarding the number of TCs, intensity, size, and structure. Some models simulated TCs better than others, but no single model was superior in every way. The overall results indicate that global storm-resolving models can open a new chapter in TC prediction, but they need to be improved to unleash their full potential.

Falko Judt↗
DOE OSTI2026

Informing Transmission Supply Chain Needs from National Transmission Studies

Recent national studies indicate significant transmission expansion can provide the lowest-cost option to maintain grid reliability while meeting growing demand. However, constraints in domestic supply chains may limit grid expansion across the U.S., with higher costs and longer delays for required transmission equipment. Despite growing evidence of supply chain constraints for transmission components, transmission planning studies often assume transmission equipment is readily available for deployment or analyze future demand using historical trade and manufacturing data that may not capture evolving grid needs. This report aims to address this gap by demonstrating methods to quantify future demand for critical transmission components and input materials from national-scale planning models. These components include power transformers, generator step-up transformers, converter transformers, conductors, circuit breakers, and transmission towers and the materials include aluminum, steel, grain-oriented electrical steel (GOES), and copper. The analytical approach is applied to two nodal transmission expansion scenarios from the National Transmission Planning Study (NTP) to illustrate the methods. These scenarios represent different transmission expansion strategies for the contiguous U.S. to the year 2035: the Alternating Current (AC) scenario includes AC transmission expansion within each interconnection and the Multiterminal (MT) scenario includes interregional transmission expansion across the country using both AC and multiterminal HVDC options between neighboring zones. We also explore potential heuristics to derive transmission component demand from zonal capacity expansion models (CEMs) with coarse representation of the transmission grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Informing Transmission Supply Chain Needs from National Transmission Studies

Recent national studies indicate significant transmission expansion can provide the lowest-cost option to maintain grid reliability while meeting growing demand. However, constraints in domestic supply chains may limit grid expansion across the U.S., with higher costs and longer delays for required transmission equipment. Despite growing evidence of supply chain constraints for transmission components, transmission planning studies often assume transmission equipment is readily available for deployment or analyze future demand using historical trade and manufacturing data that may not capture evolving grid needs. This report aims to address this gap by demonstrating methods to quantify future demand for critical transmission components and input materials from national-scale planning models. These components include power transformers, generator step-up transformers, converter transformers, conductors, circuit breakers, and transmission towers and the materials include aluminum, steel, grain-oriented electrical steel (GOES), and copper. The analytical approach is applied to two nodal transmission expansion scenarios from the National Transmission Planning Study (NTP) to illustrate the methods. These scenarios represent different transmission expansion strategies for the contiguous U.S. to the year 2035: the Alternating Current (AC) scenario includes AC transmission expansion within each interconnection and the Multiterminal (MT) scenario includes interregional transmission expansion across the country using both AC and multiterminal HVDC options between neighboring zones. We also explore potential heuristics to derive transmission component demand from zonal capacity expansion models (CEMs) with coarse representation of the transmission grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Simulation Tools for Characterizing Stress Distribution in Laser Welded Dissimilar Joints

This project focuses on developing a thermo-metallurgical-mechanical modeling method to accurately predict the microstructural evolution and residual stress in laser welding between dissimilar metals, such as HSLA steel and high carbon equivalent (CE) gear steel. The method leverages a comprehensive material database to model the temperature and rate dependent phase transformations, along with their associated effects on material properties, such as thermal expansion and flow stress, throughout the welding process. A key innovation is the incorporation of phase transformation and phase-specific properties, which enhances the accuracy of residual stress predictions. The mixture material in the fusion zone due to the dissimilar metals will also be addressed in the numerical model. This is especially critical in scenarios involving phase transformations in the fusion zone and heat-affected zone (HAZ), where the phase changes can induce substantial residual stress variations. The material database has been generated using JMatPro. The modeling approach is implemented through a custom User Material (UMAT) subroutine, executed with the commercial finite element software Abaqus.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulation Tools for Characterizing Stress Distribution in Laser Welded Dissimilar Joints

This project focuses on developing a thermo-metallurgical-mechanical modeling method to accurately predict the microstructural evolution and residual stress in laser welding between dissimilar metals, such as HSLA steel and high carbon equivalent (CE) gear steel. The method leverages a comprehensive material database to model the temperature and rate dependent phase transformations, along with their associated effects on material properties, such as thermal expansion and flow stress, throughout the welding process. A key innovation is the incorporation of phase transformation and phase-specific properties, which enhances the accuracy of residual stress predictions. The mixture material in the fusion zone due to the dissimilar metals will also be addressed in the numerical model. This is especially critical in scenarios involving phase transformations in the fusion zone and heat-affected zone (HAZ), where the phase changes can induce substantial residual stress variations. The material database has been generated using JMatPro. The modeling approach is implemented through a custom User Material (UMAT) subroutine, executed with the commercial finite element software Abaqus.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Aircraft Anomaly Detection Using Performance Models Trained on Fleet Data

This paper describes an application of data mining technology called Distributed Fleet Monitoring (DFM) to Flight Operational Quality Assurance (FOQA) data collected from a fleet of commercial aircraft. DFM transforms the data into aircraft performance models, flight-to-flight trends, and individual flight anomalies by fitting a multi-level regression model to the data. The model represents aircraft flight performance and takes into account fixed effects: flight-to-flight and vehicle-to-vehicle variability. The regression parameters include aerodynamic coefficients and other aircraft performance parameters that are usually identified by aircraft manufacturers in flight tests. Using DFM, the multi-terabyte FOQA data set with half-million flights was processed in a few hours. The anomalies found include wrong values of competed variables, (e.g., aircraft weight), sensor failures and baises, failures, biases, and trends in flight actuators. These anomalies were missed by the existing airline monitoring of FOQA data exceedances.

Gorinevsky, Dimitry↗
NASA NTRS2006

A New Spin for Understanding the Peculiar Horizontal Branch Morphology of the Galactic Globular Clusters NGC 6388 and NGC 6441

In this paper we present multiband optical and UV Hubble Space Telescope photometry of the two Galactic globular clusters NGC 6388 and NGC 6441 Aims. We investigate the properties of their anomalous horizontal branches (HB) in different photometric planes in order to shed light on the nature of the physical mechanism(s) responsible for the existence of an extended HB blue tail, and of a slope in the HB, visible in all the color-magnitude diagrams. Methods. New photometric data have been collected and carefully reduced. Empirical data have been compared with updated stellar models of low-mass, metal-rich, He-burning structures, transformed to the observational plane with appropriate atmosphere models. Results. We have obtained the first UV color-magnitude diagrams for NGC 6388 and NGC 6441. These diagrams confirm previous results, obtained in optical bands, about the presence of a sizeable stellar population of extremely hot Horizontal Branch stars. At least in NGC 6388, we find a clear indication that at the hot end of the horizontal branch the distribution of stars forms a hook-like feature, closely resembling those observed in NGC 2808 and w Centauri. We briefly review the theoretical scenarios which have been suggested for interpreting this observational feature. We investigate also on the tilt in the horizontal branch morphology, and provide further evidence that supports early suggestions according to which this feature cannot be interpreted as an effect of differential reddening or radiative levitation, though these effects contribute to create the anomaly. We demonstrate that a possible solution of the puzzle is to assume that a small fraction (approx. 13% in NGC 6388 and approx. 8% NGC 6441) of the stellar population in the two clusters is strongly helium enriched (Y approx. 0.40 in NGC6388 and Y approx. 0.35 in NGC 6441). This solution necessarily implies the presence of a double generation of stars in the two clusters.

Busso, G.↗
DOE OSTI2026

From Rules to Reasoning: A Survey of Large Language Model-Based Approaches to Scientific Hypothesis and Idea Generation

Scientific hypothesis generation represents a fundamental challenge in contemporary research due to exponentially expanding literature volumes and increasing disciplinary specialization. Large language models (LLMs) have emerged as transformative tools for automated scientific discovery, moving beyond traditional rule-based and literature-mining approaches. Four paradigmatic approaches define current LLM-driven hypothesis generation: direct prompting and fine-tuning methods, knowledge-enhanced frameworks integrating retrieval-augmented generation (RAG), multi-agent collaborative systems simulating research teams, and reasoning-focused approaches implementing cognitive architectures. Domain-specific applications demonstrate statistical equivalence to human expert performance in social psychology, experimental validation in biomedical research, and near-expert quality in astronomy. Evaluation methodologies encompass human expert assessment, LLM-as-judge frameworks, and comprehensive benchmarking systems. Technical challenges include hallucination management, knowledge integration limitations, and balancing novelty with feasibility. Future directions emphasize hybrid neural-symbolic architectures and sophisticated human-AI collaboration models for responsible scientific discovery acceleration.

AI-driven discovery↗
NASA NTRS1983

Exact modeling of lineshape and wavenumber variations for off-axis detectors in Fourier transform spectrometers (FTS) sensor systems

The utilization of detector arrays in the focal planes of FTS sensor systems allows simultaneous spectral and spatial measurements. However, spectral lineshapes and wavenumber locations depend upon the size and location of the detector elements with respect to the Haidinger fringe pattern of the FTS sensor. These spectral distortions can be generalized as a shift and shape change of the FTS sensor lineshape. Depending on the distortions that can be tolerated, a degree of field-widening can be obtained for a given Haidinger fringe pattern. An exact model for predicting the FTS lineshape distortions is presented. The model is applied to several contemporary applications in order to quantify the magnitude of distortions to be expected.

Niple, E.↗
DOE OSTI2026

Foundation models for atomistic simulation of chemistry and materials

Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, in this study, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on small datasets corresponding to specific, targeted atomistic simulation tasks. We provide specific criteria for creating such large-scale MLIP foundation models, coordinated strategies for their development, evaluation and deployment, and highlight potential emergent capabilities that could transform predictive simulations in chemistry and materials science and accelerate discovery across multiple technological domains.

Yuan, Eric C.-Y. [University of California, Berkel↗
DOE OSTI2024

Computational prediction of dielectric breakdown strength of a transformer paper in oil with uncertainty quantification

The determination of the dielectric breakdown strengths of microstructurally heterogeneous materials has been a primarily experimental endeavor. We report the development of a microstructure-level model for computationally predicting the breakdown strength and analyzing the interactions between electromagnetic pulses (EMP) and the constituents in a composite of cellulose-based paper and mineral oil found in electrical transformers. The model allows explicit simulation of the material breakdown process by tracking the transition of dielectric constituents from non-conductive to conductive states. The focus is on the electric fields induced in the materials and the overall conditions for dielectric breakdown (defined as the onset of avalanche) caused by the electric field induced in the composite. Responses to three distinct pulse shapes, i.e., Steep Front (SF), Lightning (L), and AC with spectra spanning 60–9 × 105 Hz are considered. It is found that the breakdown strength of the material is significantly affected by microstructure heterogeneities, the spatial variations of the constituent properties, and the pulse shapes. A probabilistic characterization of the breakdown strength is computationally obtained and compared with experimental measurements. Although one particular material is analyzed, the model and approach are applicable to other heterogeneous materials as well.

breakdowns↗